Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-131049.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= 131051. 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 5-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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00889 SCF Done: E(RAPFD) = -1794.25920665 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01232 -24.77751 -24.76680 -19.19649 -14.47526 Alpha occ. eigenvalues -- -14.41190 -14.38090 -14.37656 -14.37407 -10.31666 Alpha occ. eigenvalues -- -10.31287 -10.30086 -10.29118 -10.28831 -10.27041 Alpha occ. eigenvalues -- -10.26884 -10.26464 -10.26388 -10.26193 -10.25666 Alpha occ. eigenvalues -- -10.24951 -10.24448 -10.24261 -10.24138 -10.23840 Alpha occ. eigenvalues -- -10.23538 -10.23479 -10.23409 -10.23054 -10.22836 Alpha occ. eigenvalues -- -10.20359 -8.02869 -5.97511 -5.97150 -5.96881 Alpha occ. eigenvalues -- -1.26138 -1.25581 -1.12229 -1.06096 -1.00191 Alpha occ. eigenvalues -- -0.94078 -0.93184 -0.90039 -0.89885 -0.87681 Alpha occ. eigenvalues -- -0.84688 -0.82920 -0.81822 -0.79134 -0.78414 Alpha occ. eigenvalues -- -0.78356 -0.76438 -0.74726 -0.69100 -0.67443 Alpha occ. eigenvalues -- -0.65701 -0.65630 -0.65432 -0.64265 -0.62363 Alpha occ. eigenvalues -- -0.61665 -0.60497 -0.58263 -0.57424 -0.56281 Alpha occ. eigenvalues -- -0.55704 -0.55311 -0.53516 -0.53266 -0.51349 Alpha occ. eigenvalues -- -0.51028 -0.49931 -0.49245 -0.48850 -0.48203 Alpha occ. eigenvalues -- -0.47852 -0.47039 -0.46345 -0.46022 -0.45465 Alpha occ. eigenvalues -- -0.44965 -0.44747 -0.44578 -0.44335 -0.43624 Alpha occ. eigenvalues -- -0.42638 -0.41700 -0.41360 -0.40421 -0.40206 Alpha occ. eigenvalues -- -0.38840 -0.38599 -0.38234 -0.37715 -0.37538 Alpha occ. eigenvalues -- -0.37292 -0.37129 -0.36900 -0.36385 -0.35862 Alpha occ. eigenvalues -- -0.34539 -0.33871 -0.31642 -0.30984 -0.30495 Alpha occ. eigenvalues -- -0.30215 -0.29406 -0.28713 -0.28317 -0.28134 Alpha occ. eigenvalues -- -0.27385 -0.26016 -0.23951 Alpha virt. eigenvalues -- -0.06593 -0.03198 -0.01801 -0.01611 -0.00757 Alpha virt. eigenvalues -- -0.00392 0.01180 0.03334 0.03658 0.04289 Alpha virt. eigenvalues -- 0.08100 0.08771 0.10118 0.10679 0.10829 Alpha virt. eigenvalues -- 0.12439 0.12840 0.13139 0.13784 0.14497 Alpha virt. eigenvalues -- 0.14811 0.15277 0.15474 0.15728 0.16793 Alpha virt. eigenvalues -- 0.17259 0.17432 0.17566 0.18124 0.18436 Alpha virt. eigenvalues -- 0.18901 0.19768 0.20303 0.20834 0.21259 Alpha virt. eigenvalues -- 0.21734 0.22122 0.22377 0.23600 0.24448 Alpha virt. eigenvalues -- 0.25153 0.25318 0.26009 0.27062 0.27459 Alpha virt. eigenvalues -- 0.29014 0.30087 0.30349 0.30611 0.32278 Alpha virt. eigenvalues -- 0.32983 0.33627 0.34354 0.35419 0.36750 Alpha virt. eigenvalues -- 0.37864 0.38097 0.38920 0.39935 0.40580 Alpha virt. eigenvalues -- 0.43576 0.43729 0.44210 0.45308 0.48272 Alpha virt. eigenvalues -- 0.48761 0.50013 0.50391 0.50992 0.51847 Alpha virt. eigenvalues -- 0.51929 0.52172 0.52620 0.53446 0.54163 Alpha virt. eigenvalues -- 0.54226 0.54574 0.54969 0.55386 0.56274 Alpha virt. eigenvalues -- 0.56648 0.57552 0.57750 0.58384 0.58414 Alpha virt. eigenvalues -- 0.58602 0.59243 0.59489 0.59892 0.60400 Alpha virt. eigenvalues -- 0.61271 0.61326 0.62112 0.62267 0.63348 Alpha virt. eigenvalues -- 0.63837 0.64558 0.65301 0.65743 0.65906 Alpha virt. eigenvalues -- 0.66100 0.66484 0.66639 0.67231 0.68032 Alpha virt. eigenvalues -- 0.68854 0.70186 0.71271 0.71901 0.72849 Alpha virt. eigenvalues -- 0.72970 0.73857 0.74730 0.75199 0.76184 Alpha virt. eigenvalues -- 0.76879 0.77309 0.78369 0.78707 0.79085 Alpha virt. eigenvalues -- 0.79299 0.79728 0.80046 0.80896 0.81357 Alpha virt. eigenvalues -- 0.81984 0.82658 0.82744 0.83235 0.83729 Alpha virt. eigenvalues -- 0.84176 0.84528 0.84879 0.85902 0.86383 Alpha virt. eigenvalues -- 0.87013 0.87384 0.88268 0.88507 0.88626 Alpha virt. eigenvalues -- 0.88925 0.89605 0.90531 0.90631 0.91356 Alpha virt. eigenvalues -- 0.92253 0.93563 0.93771 0.95091 0.95679 Alpha virt. eigenvalues -- 0.95846 0.96916 0.98289 0.98455 0.99093 Alpha virt. eigenvalues -- 1.00017 1.00121 1.00891 1.02059 1.02509 Alpha virt. eigenvalues -- 1.04195 1.04649 1.05469 1.07474 1.09025 Alpha virt. eigenvalues -- 1.09990 1.11727 1.12588 1.13198 1.14083 Alpha virt. eigenvalues -- 1.15393 1.15860 1.16883 1.17061 1.18049 Alpha virt. eigenvalues -- 1.19206 1.19743 1.21215 1.21870 1.22249 Alpha virt. eigenvalues -- 1.23183 1.23402 1.24175 1.25493 1.26943 Alpha virt. eigenvalues -- 1.27973 1.28767 1.29453 1.31018 1.31466 Alpha virt. eigenvalues -- 1.32004 1.32578 1.34467 1.35271 1.36023 Alpha virt. eigenvalues -- 1.36801 1.36933 1.37269 1.37845 1.38229 Alpha virt. eigenvalues -- 1.38558 1.39073 1.39665 1.39977 1.41577 Alpha virt. eigenvalues -- 1.43003 1.43220 1.43611 1.44644 1.45541 Alpha virt. eigenvalues -- 1.46065 1.47651 1.48608 1.49304 1.50212 Alpha virt. eigenvalues -- 1.51699 1.52137 1.52235 1.53527 1.54485 Alpha virt. eigenvalues -- 1.57439 1.59460 1.60954 1.62648 1.62928 Alpha virt. eigenvalues -- 1.64569 1.65899 1.67546 1.68695 1.70408 Alpha virt. eigenvalues -- 1.72137 1.73110 1.74862 1.75115 1.75295 Alpha virt. eigenvalues -- 1.76464 1.76993 1.77351 1.78670 1.79603 Alpha virt. eigenvalues -- 1.80275 1.80643 1.80923 1.81431 1.81938 Alpha virt. eigenvalues -- 1.82365 1.83066 1.84901 1.85650 1.86185 Alpha virt. eigenvalues -- 1.87426 1.88458 1.89091 1.90082 1.91392 Alpha virt. eigenvalues -- 1.91609 1.92473 1.92881 1.93234 1.93276 Alpha virt. eigenvalues -- 1.93615 1.94066 1.95380 1.95879 1.96631 Alpha virt. eigenvalues -- 1.96806 1.97826 1.98072 1.98800 2.00165 Alpha virt. eigenvalues -- 2.00862 2.01412 2.02629 2.04035 2.05099 Alpha virt. eigenvalues -- 2.05467 2.06186 2.06552 2.06800 2.08277 Alpha virt. eigenvalues -- 2.09080 2.09742 2.10651 2.11057 2.11891 Alpha virt. eigenvalues -- 2.12357 2.12899 2.14949 2.15322 2.16103 Alpha virt. eigenvalues -- 2.18144 2.18893 2.20884 2.22009 2.22755 Alpha virt. eigenvalues -- 2.24005 2.24603 2.24836 2.25693 2.26204 Alpha virt. eigenvalues -- 2.27169 2.27660 2.28181 2.28898 2.29457 Alpha virt. eigenvalues -- 2.29970 2.31039 2.31448 2.32973 2.33062 Alpha virt. eigenvalues -- 2.35278 2.35439 2.35625 2.37224 2.37842 Alpha virt. eigenvalues -- 2.39235 2.39773 2.40100 2.40995 2.41505 Alpha virt. eigenvalues -- 2.42274 2.44155 2.45298 2.45949 2.46795 Alpha virt. eigenvalues -- 2.47820 2.48960 2.49191 2.50240 2.50428 Alpha virt. eigenvalues -- 2.50937 2.52462 2.53905 2.54173 2.55588 Alpha virt. eigenvalues -- 2.56672 2.57141 2.58028 2.58443 2.58533 Alpha virt. eigenvalues -- 2.58811 2.59507 2.60149 2.61201 2.61513 Alpha virt. eigenvalues -- 2.62060 2.64308 2.64721 2.65952 2.66195 Alpha virt. eigenvalues -- 2.67062 2.68857 2.69443 2.69762 2.70056 Alpha virt. eigenvalues -- 2.72073 2.73180 2.74988 2.75771 2.76222 Alpha virt. eigenvalues -- 2.77559 2.78746 2.79604 2.80434 2.82469 Alpha virt. eigenvalues -- 2.83368 2.83744 2.84500 2.87082 2.88985 Alpha virt. eigenvalues -- 2.89873 2.91556 2.91746 2.94131 2.95049 Alpha virt. eigenvalues -- 2.97902 2.98392 3.02367 3.05065 3.05333 Alpha virt. eigenvalues -- 3.05810 3.07019 3.09051 3.11041 3.13143 Alpha virt. eigenvalues -- 3.14243 3.18552 3.19617 3.19963 3.20323 Alpha virt. eigenvalues -- 3.24541 3.25911 3.27042 3.31002 3.32425 Alpha virt. eigenvalues -- 3.36026 3.36561 3.39440 3.40733 3.46579 Alpha virt. eigenvalues -- 3.47322 3.47996 3.48538 3.50892 3.52617 Alpha virt. eigenvalues -- 3.54608 3.56569 3.57919 3.78748 3.82161 Alpha virt. eigenvalues -- 3.84439 3.97465 4.04087 4.06686 4.09402 Alpha virt. eigenvalues -- 4.10191 4.11054 4.14948 4.16400 4.16683 Alpha virt. eigenvalues -- 4.19103 4.19743 4.24788 4.29139 4.33041 Alpha virt. eigenvalues -- 4.37423 4.38465 4.42903 4.43513 4.45002 Alpha virt. eigenvalues -- 4.45524 4.49887 4.53781 4.61886 4.64868 Alpha virt. eigenvalues -- 4.65517 4.77515 4.87867 4.91834 5.33197 Alpha virt. eigenvalues -- 5.73051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.348992 -0.000065 -0.000000 0.000003 0.000042 -0.082492 2 F -0.000065 9.110087 -0.000001 0.000014 -0.001175 -0.000000 3 F -0.000000 -0.000001 9.080699 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.223032 -0.005560 0.003610 5 N 0.000042 -0.001175 -0.000000 -0.005560 6.767949 0.000012 6 N -0.082492 -0.000000 -0.000000 0.003610 0.000012 6.892122 7 N -0.000003 -0.000006 -0.000000 -0.016964 0.258001 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.075904 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002842 -0.000064 0.000000 0.224038 -0.040997 -0.004016 11 C -0.064686 -0.005525 -0.000000 -0.063257 0.003897 -0.065269 12 C 0.002945 -0.001858 -0.000000 -0.044288 0.233441 -0.003889 13 C -0.000245 -0.057741 0.000014 -0.055117 -0.012610 0.000050 14 C 0.003545 0.000088 -0.000000 -0.003559 -0.000092 -0.006712 15 C 0.291893 -0.000041 0.000000 -0.004206 0.000409 0.442319 16 C -0.000061 0.267539 0.003341 0.003193 -0.000742 -0.000002 17 C 0.000004 0.003035 0.003228 -0.007804 0.000807 0.000003 18 C -0.089622 -0.000000 -0.000000 0.000337 -0.000006 0.428933 19 C -0.000001 -0.037548 -0.037212 -0.000051 -0.000054 0.000000 20 C -0.000000 -0.000035 -0.041037 0.000940 0.000007 0.000000 21 C -0.000002 0.000423 0.000000 -0.000222 0.379295 -0.000000 22 C 0.317176 0.000000 0.000000 -0.000013 -0.000001 -0.109044 23 C -0.000000 0.002547 0.288340 -0.000015 0.000026 0.000000 24 C 0.003097 -0.000000 -0.000000 0.000029 -0.000000 -0.069387 25 C 0.000000 -0.000001 0.000000 0.000227 -0.110004 -0.000000 26 C 0.000241 0.000000 0.000000 0.000000 0.000000 0.004701 27 C 0.000136 -0.000000 0.000000 -0.000154 0.000000 -0.008290 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000949 0.012227 0.000000 0.003124 0.000002 0.003770 33 H -0.002090 0.000183 0.000000 -0.000414 -0.035703 0.002061 34 H 0.001752 0.011169 0.000000 0.003504 -0.032903 0.000194 35 H 0.000241 -0.000002 -0.000000 0.007557 -0.000002 0.007780 36 H -0.000169 0.000005 0.000000 -0.000409 -0.000001 0.000269 37 H 0.000895 -0.000000 0.000000 0.000210 0.000001 -0.000256 38 H 0.000012 0.000002 0.000000 0.287031 -0.008425 0.000019 39 H 0.000000 -0.000019 -0.000021 0.020740 0.000045 -0.000000 40 H 0.000000 -0.000523 -0.001565 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000928 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001730 -0.000000 0.000001 -0.042334 0.000000 43 H -0.029096 0.000000 -0.000000 -0.000000 0.000000 0.003936 44 H 0.000000 -0.000000 0.000000 0.000005 0.005076 -0.000000 45 H -0.000048 0.000000 0.000000 0.000000 -0.000000 0.000008 46 H 0.000122 -0.000000 -0.000000 0.000674 -0.000000 0.016778 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002842 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-0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000674 -0.000000 -0.000000 5 N 0.000000 0.005076 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003936 -0.000000 0.000008 0.016778 0.000001 -0.000003 7 N 0.000000 -0.047763 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040499 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000552 0.000527 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000073 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000001 -0.000000 -0.000000 15 C 0.002432 -0.000000 -0.000001 -0.000445 -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 -0.005948 0.000000 -0.010100 -0.011180 -0.000162 -0.000156 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 0.006094 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363727 -0.000000 0.004606 0.000674 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005412 0.000000 -0.034678 -0.040033 0.002617 0.002855 25 C 0.000000 0.404477 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002444 -0.000000 0.373706 0.004619 -0.027937 0.000471 27 C -0.000178 0.000000 0.004632 0.374939 0.000520 -0.028240 28 C 0.000063 -0.000000 -0.032416 0.000398 0.379358 0.003943 29 C 0.000002 -0.000000 0.000475 -0.033740 0.003880 0.380194 30 C 0.000000 0.000000 0.003386 0.003526 -0.039289 -0.040360 31 C 0.000000 0.000000 -0.000197 -0.000175 -0.005337 -0.005534 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000043 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000181 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000104 -0.000000 -0.000000 0.000000 0.000000 43 H 0.467663 -0.000000 0.002095 -0.000010 -0.000001 0.000000 44 H -0.000000 0.500396 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002095 -0.000000 0.537500 -0.000131 -0.004182 0.000015 46 H -0.000010 -0.000000 -0.000131 0.518967 0.000014 -0.004120 47 H -0.000001 0.000000 -0.004182 0.000014 0.519916 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004120 -0.000133 0.520874 Mulliken charges: 1 1 S 0.301256 2 F -0.304465 3 F -0.294859 4 O -0.576224 5 N -0.282495 6 N -0.457902 7 N -0.325580 8 N -0.505377 9 N -0.530523 10 C 0.218868 11 C -0.149591 12 C -0.121787 13 C -0.010740 14 C -0.381548 15 C 0.034622 16 C 0.339679 17 C -0.148780 18 C 0.255763 19 C -0.241387 20 C -0.191158 21 C 0.272737 22 C -0.391747 23 C 0.363095 24 C 0.053520 25 C 0.208303 26 C -0.155831 27 C -0.144973 28 C -0.118076 29 C -0.112844 30 C 0.042278 31 C 0.277873 32 H 0.161262 33 H 0.197870 34 H 0.181922 35 H 0.165734 36 H 0.143575 37 H 0.144409 38 H 0.349387 39 H 0.162868 40 H 0.177529 41 H 0.164387 42 H 0.194025 43 H 0.198322 44 H 0.172457 45 H 0.155329 46 H 0.168969 47 H 0.170180 48 H 0.169665 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.301256 2 F -0.304465 3 F -0.294859 4 O -0.226837 5 N -0.282495 6 N -0.457902 7 N -0.325580 8 N -0.505377 9 N -0.530523 10 C 0.218868 11 C 0.011671 12 C 0.258005 13 C -0.010740 14 C 0.072170 15 C 0.034622 16 C 0.339679 17 C 0.014088 18 C 0.255763 19 C -0.063858 20 C -0.026771 21 C 0.466762 22 C -0.193425 23 C 0.363095 24 C 0.053520 25 C 0.380760 26 C -0.000502 27 C 0.023996 28 C 0.052104 29 C 0.056821 30 C 0.042278 31 C 0.277873 Electronic spatial extent (au): = 17104.6874 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9970 Y= -3.1906 Z= 5.0696 Tot= 7.8007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.3416 YY= -189.3674 ZZ= -165.9704 XY= -4.9373 XZ= 25.7155 YZ= -5.5748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1151 YY= 11.8591 ZZ= 35.2561 XY= -4.9373 XZ= 25.7155 YZ= -5.5748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -574.8872 YYY= 15.0092 ZZZ= -40.1504 XYY= 6.7427 XXY= -148.9497 XXZ= 220.8491 XZZ= -31.5180 YZZ= 14.4775 YYZ= -34.2431 XYZ= 22.5468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24842.4856 YYYY= -2753.0088 ZZZZ= -1960.5584 XXXY= -650.4592 XXXZ= 1636.8097 YYYX= 365.3221 YYYZ= 98.9034 ZZZX= 62.4749 ZZZY= 176.6642 XXYY= -3808.2757 XXZZ= -3359.0266 YYZZ= -784.3999 XXYZ= 113.7615 YYXZ= 58.2687 ZZXY= -30.8467 N-N= 3.115584550368D+03 E-N=-1.043131879636D+04 KE= 1.781317878323D+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 0.000926887 0.000449032 -0.001074428 2 9 -0.000299261 0.000042673 -0.001438751 3 9 -0.001906916 -0.000156559 -0.000519494 4 8 0.001068788 0.001065698 -0.001334710 5 7 -0.001695124 0.000653062 0.000590353 6 7 0.000681397 0.000288240 -0.001522445 7 7 -0.000801689 0.001043031 0.000298928 8 7 -0.000309304 0.000916379 -0.000906974 9 7 0.001012525 0.000355497 -0.000492312 10 6 -0.001041919 -0.000631182 0.001627545 11 6 -0.000421986 -0.000010261 0.000432385 12 6 0.000221945 -0.000962778 0.000691684 13 6 0.000256995 0.000109522 -0.000420048 14 6 -0.000137124 -0.000002460 0.000340433 15 6 -0.001457654 -0.000580663 0.001836205 16 6 0.000332244 -0.000304734 0.001740114 17 6 0.000521493 0.000004672 0.000183136 18 6 0.000182167 -0.000073258 0.000582642 19 6 -0.000678788 -0.000024578 -0.000028335 20 6 -0.000835844 0.000111036 -0.000739768 21 6 0.001541493 -0.003443061 0.002311144 22 6 -0.000025652 -0.000164195 0.000115233 23 6 0.002817948 0.000154042 0.000899999 24 6 -0.000560524 -0.000010970 0.000197899 25 6 0.001069305 0.001221152 -0.002492088 26 6 0.000444194 -0.000438174 0.001005688 27 6 0.000312103 0.000074800 -0.000198095 28 6 0.001087649 -0.000078357 0.000632370 29 6 -0.000197562 0.000593085 -0.001778698 30 6 -0.000226227 -0.000086901 0.000141318 31 6 -0.001808307 -0.000575609 0.000721461 32 1 0.000343844 -0.000005384 -0.000379453 33 1 -0.000292639 0.000284506 0.000324441 34 1 0.000199675 0.000281628 -0.000206135 35 1 -0.000120875 -0.000392150 -0.000331769 36 1 0.000105153 -0.000053076 -0.000040497 37 1 -0.000116152 0.000073175 0.000017607 38 1 -0.000499320 -0.000152121 -0.000375099 39 1 -0.000505598 0.000137942 -0.000325900 40 1 0.000069767 -0.000029155 0.000220490 41 1 0.000256490 0.000036730 -0.000208105 42 1 0.000264801 -0.000042845 0.000098913 43 1 -0.000006187 -0.000124179 0.000278538 44 1 0.000078663 0.000073475 -0.000252539 45 1 0.000195022 0.000254788 -0.000233348 46 1 0.000641346 0.000341667 -0.000366379 47 1 -0.000306775 -0.000184201 0.000399464 48 1 -0.000380463 -0.000038979 -0.000022619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443061 RMS 0.000806261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003002722 RMS 0.000513499 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=-3.92155676D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06176544 RMS(Int)= 0.00088048 Iteration 2 RMS(Cart)= 0.00167659 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00073 0.00000 -0.00237 -0.00237 3.30889 R2 3.24101 -0.00077 0.00000 -0.00259 -0.00260 3.23841 R3 2.56331 -0.00146 0.00000 -0.00272 -0.00272 2.56060 R4 2.53085 0.00198 0.00000 0.00345 0.00345 2.53430 R5 2.65583 0.00195 0.00000 0.00436 0.00436 2.66019 R6 1.84507 -0.00003 0.00000 -0.00006 -0.00006 1.84501 R7 2.55118 0.00140 0.00000 0.00225 0.00225 2.55344 R8 2.72685 0.00035 0.00000 0.00089 0.00089 2.72773 R9 2.53853 -0.00182 0.00000 -0.00334 -0.00334 2.53519 R10 2.44670 0.00196 0.00000 0.00302 0.00302 2.44972 R11 2.59736 0.00125 0.00000 0.00265 0.00265 2.60001 R12 2.50224 -0.00071 0.00000 -0.00119 -0.00119 2.50105 R13 2.49533 0.00300 0.00000 0.00504 0.00504 2.50037 R14 2.55548 0.00129 0.00000 0.00262 0.00262 2.55810 R15 2.19739 0.00118 0.00000 0.00094 0.00094 2.19833 R16 2.94261 0.00047 0.00000 0.00174 0.00174 2.94435 R17 2.92779 0.00038 0.00000 0.00135 0.00135 2.92915 R18 2.89442 0.00010 0.00000 0.00035 0.00035 2.89478 R19 2.89041 0.00023 0.00000 0.00077 0.00077 2.89118 R20 2.83781 0.00056 0.00000 0.00175 0.00175 2.83957 R21 2.07090 -0.00047 0.00000 -0.00138 -0.00138 2.06952 R22 2.06515 -0.00019 0.00000 -0.00055 -0.00055 2.06461 R23 2.05822 -0.00035 0.00000 -0.00100 -0.00100 2.05722 R24 2.63488 0.00033 0.00000 0.00072 0.00072 2.63559 R25 2.63731 0.00055 0.00000 0.00121 0.00121 2.63853 R26 2.06135 0.00000 0.00000 0.00001 0.00001 2.06135 R27 2.06607 -0.00007 0.00000 -0.00021 -0.00021 2.06586 R28 2.06586 -0.00010 0.00000 -0.00029 -0.00029 2.06557 R29 2.61794 0.00013 0.00000 0.00025 0.00025 2.61819 R30 2.62914 0.00022 0.00000 0.00049 0.00049 2.62963 R31 2.04954 -0.00008 0.00000 -0.00023 -0.00023 2.04931 R32 2.59475 -0.00004 0.00000 -0.00018 -0.00019 2.59457 R33 2.77344 0.00024 0.00000 0.00067 0.00067 2.77411 R34 2.62500 0.00006 0.00000 0.00010 0.00010 2.62510 R35 2.04794 0.00012 0.00000 0.00033 0.00033 2.04827 R36 2.62319 0.00015 0.00000 0.00030 0.00030 2.62349 R37 2.04950 0.00012 0.00000 0.00033 0.00033 2.04984 R38 2.04260 -0.00001 0.00000 -0.00001 -0.00001 2.04259 R39 2.04270 0.00021 0.00000 0.00059 0.00059 2.04328 R40 2.64961 0.00091 0.00000 0.00202 0.00202 2.65163 R41 2.65058 0.00119 0.00000 0.00262 0.00262 2.65320 R42 2.04269 0.00023 0.00000 0.00064 0.00064 2.04332 R43 2.61879 -0.00019 0.00000 -0.00038 -0.00038 2.61840 R44 2.05218 -0.00031 0.00000 -0.00088 -0.00088 2.05130 R45 2.61991 -0.00035 0.00000 -0.00075 -0.00075 2.61916 R46 2.05076 -0.00035 0.00000 -0.00098 -0.00098 2.04978 R47 2.65004 0.00090 0.00000 0.00200 0.00200 2.65204 R48 2.05113 -0.00004 0.00000 -0.00013 -0.00013 2.05101 R49 2.64876 0.00060 0.00000 0.00132 0.00132 2.65008 R50 2.05131 0.00000 0.00000 0.00000 0.00000 2.05132 R51 2.70200 -0.00085 0.00000 -0.00206 -0.00206 2.69994 A1 1.55854 0.00090 0.00000 0.00269 0.00269 1.56123 A2 1.86284 0.00000 0.00000 0.00003 0.00003 1.86287 A3 2.08935 0.00003 0.00000 0.00066 0.00066 2.09000 A4 1.91052 0.00053 0.00000 0.00174 0.00173 1.91225 A5 2.27037 -0.00055 0.00000 -0.00170 -0.00170 2.26867 A6 1.95850 -0.00058 0.00000 -0.00122 -0.00122 1.95728 A7 1.78835 0.00127 0.00000 0.00429 0.00429 1.79264 A8 1.78799 0.00106 0.00000 0.00597 0.00597 1.79396 A9 1.87845 0.00049 0.00000 0.00473 0.00472 1.88317 A10 1.89977 0.00005 0.00000 0.00115 0.00114 1.90091 A11 1.93772 -0.00041 0.00000 -0.00371 -0.00370 1.93402 A12 1.92295 -0.00032 0.00000 -0.00105 -0.00106 1.92190 A13 1.90533 -0.00007 0.00000 -0.00115 -0.00115 1.90418 A14 1.91929 0.00026 0.00000 0.00011 0.00011 1.91939 A15 1.93723 0.00025 0.00000 0.00342 0.00340 1.94063 A16 1.94249 0.00015 0.00000 0.00413 0.00411 1.94660 A17 1.85767 -0.00009 0.00000 -0.00218 -0.00217 1.85550 A18 1.92405 0.00001 0.00000 0.00247 0.00244 1.92649 A19 1.91431 -0.00031 0.00000 -0.00629 -0.00628 1.90803 A20 1.88616 -0.00003 0.00000 -0.00208 -0.00208 1.88408 A21 1.91935 -0.00029 0.00000 -0.00120 -0.00120 1.91815 A22 1.90372 -0.00026 0.00000 -0.00324 -0.00324 1.90048 A23 1.88482 0.00012 0.00000 0.00027 0.00027 1.88510 A24 1.89269 0.00048 0.00000 0.00390 0.00390 1.89659 A25 1.95476 0.00012 0.00000 0.00149 0.00149 1.95625 A26 1.90801 -0.00019 0.00000 -0.00141 -0.00142 1.90660 A27 2.14643 -0.00043 0.00000 -0.00179 -0.00179 2.14464 A28 2.10262 0.00040 0.00000 0.00154 0.00154 2.10416 A29 2.03412 0.00004 0.00000 0.00025 0.00025 2.03438 A30 1.91479 0.00079 0.00000 0.00563 0.00563 1.92042 A31 1.92909 0.00001 0.00000 -0.00030 -0.00031 1.92878 A32 1.92470 -0.00021 0.00000 -0.00160 -0.00161 1.92310 A33 1.90091 -0.00035 0.00000 -0.00154 -0.00154 1.89937 A34 1.89792 -0.00022 0.00000 -0.00065 -0.00065 1.89727 A35 1.89592 -0.00005 0.00000 -0.00162 -0.00162 1.89430 A36 1.98406 -0.00044 0.00000 -0.00122 -0.00123 1.98283 A37 2.12271 -0.00014 0.00000 -0.00073 -0.00074 2.12197 A38 2.17619 0.00057 0.00000 0.00212 0.00210 2.17830 A39 2.08204 -0.00011 0.00000 -0.00044 -0.00044 2.08160 A40 2.04519 0.00012 0.00000 0.00046 0.00046 2.04565 A41 2.15592 -0.00001 0.00000 0.00000 0.00000 2.15592 A42 2.13173 0.00002 0.00000 0.00024 0.00024 2.13197 A43 2.05084 0.00060 0.00000 0.00367 0.00367 2.05451 A44 2.10059 -0.00062 0.00000 -0.00389 -0.00389 2.09670 A45 2.00078 0.00018 0.00000 0.00082 0.00081 2.00159 A46 2.07047 0.00101 0.00000 0.00399 0.00399 2.07446 A47 2.21180 -0.00118 0.00000 -0.00474 -0.00474 2.20705 A48 2.05019 -0.00025 0.00000 -0.00116 -0.00116 2.04903 A49 2.11262 -0.00008 0.00000 -0.00070 -0.00070 2.11192 A50 2.12038 0.00033 0.00000 0.00186 0.00186 2.12223 A51 2.06878 -0.00038 0.00000 -0.00165 -0.00165 2.06713 A52 2.12448 -0.00012 0.00000 -0.00114 -0.00114 2.12334 A53 2.08992 0.00051 0.00000 0.00280 0.00279 2.09272 A54 1.92990 -0.00116 0.00000 -0.00485 -0.00486 1.92504 A55 2.13975 0.00035 0.00000 0.00099 0.00100 2.14075 A56 2.21353 0.00081 0.00000 0.00386 0.00386 2.21739 A57 1.92289 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-0.02270 -0.02270 -0.90211 D46 -2.95970 0.00012 0.00000 -0.02041 -0.02041 -2.98010 D47 1.21646 -0.00004 0.00000 -0.02219 -0.02219 1.19427 D48 -3.03477 -0.00009 0.00000 -0.05193 -0.05193 -3.08670 D49 0.10266 -0.00009 0.00000 -0.05236 -0.05236 0.05030 D50 1.18033 -0.00040 0.00000 -0.05479 -0.05479 1.12554 D51 -1.96542 -0.00040 0.00000 -0.05522 -0.05522 -2.02064 D52 -0.93125 -0.00012 0.00000 -0.05283 -0.05283 -0.98408 D53 2.20618 -0.00013 0.00000 -0.05326 -0.05326 2.15293 D54 1.11611 0.00018 0.00000 0.00706 0.00706 1.12318 D55 -0.98037 0.00010 0.00000 0.00555 0.00555 -0.97482 D56 -3.07704 0.00028 0.00000 0.00880 0.00881 -3.06823 D57 -1.04439 -0.00019 0.00000 -0.00237 -0.00237 -1.04676 D58 -3.14088 -0.00028 0.00000 -0.00388 -0.00388 3.13842 D59 1.04564 -0.00009 0.00000 -0.00063 -0.00063 1.04501 D60 -3.11923 0.00003 0.00000 0.00257 0.00257 -3.11667 D61 1.06746 -0.00006 0.00000 0.00106 0.00105 1.06852 D62 -1.02920 0.00013 0.00000 0.00431 0.00431 -1.02489 D63 1.88995 -0.00010 0.00000 0.00164 0.00164 1.89158 D64 -1.22756 -0.00021 0.00000 -0.00736 -0.00737 -1.23493 D65 -2.23578 0.00033 0.00000 0.01068 0.01069 -2.22509 D66 0.92990 0.00022 0.00000 0.00168 0.00169 0.93159 D67 -0.14384 -0.00005 0.00000 0.00321 0.00321 -0.14063 D68 3.02185 -0.00017 0.00000 -0.00579 -0.00579 3.01605 D69 -0.00090 -0.00011 0.00000 -0.00486 -0.00486 -0.00575 D70 3.13232 -0.00002 0.00000 -0.00115 -0.00115 3.13117 D71 -3.13848 -0.00010 0.00000 -0.00445 -0.00445 3.14026 D72 -0.00526 -0.00002 0.00000 -0.00074 -0.00074 -0.00600 D73 -3.13499 0.00003 0.00000 0.00132 0.00132 -3.13367 D74 0.01421 -0.00006 0.00000 -0.00263 -0.00263 0.01158 D75 0.00271 0.00002 0.00000 0.00091 0.00091 0.00362 D76 -3.13128 -0.00006 0.00000 -0.00304 -0.00304 -3.13432 D77 3.13678 0.00010 0.00000 0.00418 0.00418 3.14096 D78 -0.00200 0.00007 0.00000 0.00307 0.00307 0.00108 D79 0.00340 0.00001 0.00000 0.00055 0.00055 0.00394 D80 -3.13538 -0.00001 0.00000 -0.00056 -0.00056 -3.13594 D81 0.00150 -0.00002 0.00000 -0.00091 -0.00090 0.00059 D82 3.14157 -0.00001 0.00000 -0.00063 -0.00063 3.14095 D83 3.13527 0.00007 0.00000 0.00318 0.00317 3.13844 D84 -0.00784 0.00008 0.00000 0.00346 0.00345 -0.00439 D85 0.00451 -0.00008 0.00000 -0.00469 -0.00469 -0.00018 D86 -3.12335 -0.00007 0.00000 -0.00381 -0.00380 -3.12716 D87 3.12730 0.00000 0.00000 -0.00001 -0.00002 3.12728 D88 -0.00056 0.00001 0.00000 0.00087 0.00086 0.00030 D89 -2.95467 0.00002 0.00000 0.00110 0.00110 -2.95357 D90 0.19048 0.00002 0.00000 0.00121 0.00121 0.19169 D91 0.20639 -0.00005 0.00000 -0.00370 -0.00370 0.20268 D92 -2.93164 -0.00005 0.00000 -0.00360 -0.00360 -2.93524 D93 3.14147 0.00002 0.00000 0.00085 0.00085 -3.14087 D94 0.00119 -0.00001 0.00000 -0.00051 -0.00051 0.00068 D95 -0.00296 0.00004 0.00000 0.00196 0.00196 -0.00100 D96 3.13995 0.00001 0.00000 0.00060 0.00060 3.14055 D97 3.13938 -0.00002 0.00000 -0.00068 -0.00068 3.13870 D98 -0.00354 0.00002 0.00000 0.00069 0.00069 -0.00285 D99 -0.00072 -0.00002 0.00000 -0.00095 -0.00095 -0.00167 D100 3.13954 0.00001 0.00000 0.00042 0.00042 3.13996 D101 -3.12825 -0.00002 0.00000 -0.00081 -0.00081 -3.12905 D102 0.02918 -0.00007 0.00000 -0.00313 -0.00313 0.02605 D103 0.00978 -0.00002 0.00000 -0.00091 -0.00090 0.00888 D104 -3.11597 -0.00007 0.00000 -0.00323 -0.00323 -3.11920 D105 3.12959 0.00002 0.00000 0.00126 0.00126 3.13086 D106 -0.00941 0.00005 0.00000 0.00236 0.00237 -0.00704 D107 -0.00854 0.00003 0.00000 0.00137 0.00137 -0.00717 D108 3.13564 0.00005 0.00000 0.00248 0.00248 3.13812 D109 -0.00425 -0.00001 0.00000 -0.00021 -0.00021 -0.00446 D110 -3.13874 -0.00002 0.00000 -0.00096 -0.00095 -3.13969 D111 3.12168 0.00005 0.00000 0.00212 0.00212 3.12379 D112 -0.01281 0.00003 0.00000 0.00137 0.00137 -0.01144 D113 0.00180 -0.00002 0.00000 -0.00073 -0.00073 0.00107 D114 -3.13812 0.00001 0.00000 0.00032 0.00031 -3.13781 D115 3.14074 -0.00004 0.00000 -0.00184 -0.00184 3.13890 D116 0.00082 -0.00002 0.00000 -0.00080 -0.00079 0.00003 D117 -0.00264 0.00002 0.00000 0.00086 0.00086 -0.00178 D118 -3.14086 -0.00000 0.00000 -0.00026 -0.00026 -3.14112 D119 3.13192 0.00003 0.00000 0.00157 0.00157 3.13350 D120 -0.00630 0.00001 0.00000 0.00046 0.00046 -0.00584 D121 0.00386 -0.00001 0.00000 -0.00039 -0.00039 0.00347 D122 -3.14111 0.00002 0.00000 0.00073 0.00073 -3.14038 D123 -3.13939 -0.00003 0.00000 -0.00143 -0.00143 -3.14083 D124 -0.00117 -0.00001 0.00000 -0.00031 -0.00032 -0.00149 Item Value Threshold Converged? Maximum Force 0.003003 0.000002 NO RMS Force 0.000513 0.000001 NO Maximum Displacement 0.318726 0.000006 NO RMS Displacement 0.061808 0.000004 NO Predicted change in Energy=-2.050277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.767990 -1.645411 2.644793 2 9 0 -3.566115 -1.078637 1.740214 3 9 0 -6.937795 -0.933618 -1.511227 4 8 0 -0.766345 0.272310 -1.185000 5 7 0 -2.121982 1.997824 0.763862 6 7 0 1.546954 -1.073265 0.271956 7 7 0 -1.801226 2.708328 -0.339811 8 7 0 -3.691507 3.510341 0.588203 9 7 0 8.582850 0.961516 -1.768117 10 6 0 -1.498332 -0.215404 -0.085920 11 6 0 -0.881560 -1.584205 0.330737 12 6 0 -1.385968 0.797547 1.081951 13 6 0 -2.969416 -0.421547 -0.460058 14 6 0 -0.824308 -2.548935 -0.855332 15 6 0 0.484626 -1.413178 0.932562 16 6 0 -3.933248 -0.836815 0.458503 17 6 0 -3.409209 -0.190139 -1.764872 18 6 0 2.652345 -0.970553 1.084714 19 6 0 -5.269115 -1.015948 0.137665 20 6 0 -4.739016 -0.357900 -2.138848 21 6 0 -3.255687 2.480084 1.294834 22 6 0 2.417846 -1.246450 2.409095 23 6 0 -5.650066 -0.768399 -1.175086 24 6 0 3.934400 -0.573157 0.490224 25 6 0 -2.773230 3.604431 -0.401943 26 6 0 5.138230 -0.662862 1.205530 27 6 0 3.959768 -0.086225 -0.826406 28 6 0 6.335423 -0.268404 0.630187 29 6 0 5.151778 0.309299 -1.412641 30 6 0 6.347255 0.221783 -0.684768 31 6 0 7.579597 0.629073 -1.282067 32 1 0 -1.540819 -1.996680 1.101829 33 1 0 -0.333361 1.054694 1.221751 34 1 0 -1.783634 0.395481 2.012182 35 1 0 -0.150298 -2.161050 -1.620280 36 1 0 -1.817860 -2.677433 -1.292873 37 1 0 -0.459169 -3.526246 -0.529293 38 1 0 -0.977339 1.222291 -1.264039 39 1 0 -2.673864 0.126817 -2.496196 40 1 0 -5.985096 -1.335359 0.886120 41 1 0 -5.072070 -0.175250 -3.154893 42 1 0 -3.711442 2.057505 2.179165 43 1 0 3.108667 -1.224597 3.240606 44 1 0 -2.809597 4.349751 -1.184467 45 1 0 5.145223 -1.055838 2.217376 46 1 0 3.027310 -0.021642 -1.376787 47 1 0 7.263982 -0.341542 1.187327 48 1 0 5.166027 0.688434 -2.429688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463626 0.000000 3 F 8.783978 4.686270 0.000000 4 O 4.549633 4.268565 6.296624 0.000000 5 N 5.016273 3.536014 6.079592 2.934828 0.000000 6 N 2.562127 5.319707 8.671228 3.047072 4.809849 7 N 5.870586 4.667166 6.404711 2.778400 1.351220 8 N 7.120284 4.733029 5.890226 4.710166 2.186772 9 N 9.345688 12.808901 15.638028 9.392682 11.048904 10 C 3.825955 2.890616 5.668782 1.407710 2.451417 11 C 2.842467 3.073933 6.363495 2.399454 3.815387 12 C 3.612486 2.950664 6.367439 2.408085 1.443455 13 C 5.010603 2.372555 4.137053 2.420847 2.840683 14 C 3.950018 4.051684 6.357214 2.841031 4.997875 15 C 1.750989 4.143998 7.829074 2.981588 4.296253 16 C 5.247412 1.355009 3.593955 3.736380 3.377736 17 C 6.245955 3.619347 3.614971 2.744966 3.583103 18 C 2.537730 6.253847 9.935343 4.287627 5.631021 19 C 6.567233 2.339295 2.347364 4.866620 4.402203 20 C 7.407295 4.116100 2.357963 4.133897 4.563335 21 C 5.918790 3.599892 5.751979 4.149780 1.341564 22 C 1.713694 6.023566 10.148635 5.036191 5.817399 23 C 7.520111 3.596954 1.341094 4.993386 4.884556 24 C 3.977191 7.620742 11.060757 5.061442 6.585178 25 C 7.027353 5.210435 6.258434 3.967846 2.089118 26 C 4.704878 8.730657 12.380809 6.438415 7.744998 27 C 4.966662 8.013197 10.951891 4.753239 6.622680 28 C 6.078741 9.996454 13.461295 7.349992 8.756789 29 C 6.285003 9.373821 12.153696 5.922615 7.777909 30 C 6.760221 10.288174 13.360783 7.131346 8.773871 31 C 8.184833 11.673789 14.603054 8.354128 10.008993 32 H 2.799058 2.313474 6.089787 3.313263 4.050683 33 H 3.244779 3.907761 7.418968 2.567499 2.073239 34 H 3.328097 2.328997 6.383282 3.357383 2.059194 35 H 4.393175 4.912469 6.898449 2.547591 5.183426 36 H 4.822541 3.848657 5.413160 3.133417 5.116706 37 H 3.888224 4.560106 7.046879 3.866954 5.912068 38 H 5.152558 4.584928 6.343192 0.976335 2.454392 39 H 6.435598 4.494041 4.502864 2.319274 3.799108 40 H 6.985215 2.578149 2.610806 5.840334 5.103793 41 H 8.360864 5.200585 2.599555 4.756055 5.364878 42 H 5.830412 3.170045 5.742401 4.814367 2.129091 43 H 2.451703 6.842894 11.117373 6.069798 6.624043 44 H 7.962684 6.212365 6.712882 4.560747 3.130553 45 H 4.437392 8.724426 12.645819 6.948869 8.015598 46 H 4.890221 7.369273 10.007651 3.809857 5.930921 47 H 6.783966 10.869222 14.468007 8.395886 9.682369 48 H 7.109143 9.836713 12.246514 6.075808 8.064015 6 7 8 9 10 6 N 0.000000 7 N 5.087732 0.000000 8 N 6.967849 2.253352 0.000000 9 N 7.603030 10.626403 12.755727 0.000000 10 C 3.183986 2.950324 4.375572 10.288107 0.000000 11 C 2.482377 4.440862 5.823786 10.023020 1.558085 12 C 3.571843 2.417629 3.594238 10.369527 1.550038 13 C 4.621491 3.342939 4.132796 11.708062 1.531849 14 C 3.011853 5.372052 6.857072 10.082215 2.547875 15 C 1.296334 4.881686 6.465268 8.860817 2.530630 16 C 5.488472 4.213176 4.355803 12.839179 2.571257 17 C 5.430666 3.607979 4.394337 12.047232 2.543810 18 C 1.375868 5.949599 7.782633 6.858748 4.378213 19 C 6.817633 5.111210 4.814470 14.121590 3.861304 20 C 6.770313 4.611821 4.847409 13.392177 3.838861 21 C 6.061183 2.199913 1.323138 12.322284 3.501490 22 C 2.314262 6.402915 7.954048 7.767335 4.756532 23 C 7.347378 5.253464 5.025212 14.349919 4.327699 24 C 2.449009 6.659917 8.650953 5.391049 5.474897 25 C 6.403044 1.323501 1.353689 11.739335 4.039354 26 C 3.733263 7.868230 9.785753 4.831831 6.775841 27 C 2.828837 6.421476 8.571954 4.832956 5.509615 28 C 4.868836 8.718193 10.715409 3.509344 7.866596 29 C 4.212375 7.433073 9.615286 3.510556 6.801431 30 C 5.063137 8.526408 10.640103 2.592052 7.880545 31 C 6.457997 9.654584 11.782928 1.163306 9.195254 32 H 3.328021 4.927803 5.934353 10.930516 2.141377 33 H 2.994312 2.706956 4.208174 9.404617 2.163402 34 H 4.034653 3.298702 3.920464 11.048758 2.203771 35 H 2.764868 5.298679 7.041465 9.275782 2.820815 36 H 4.042774 5.469463 6.733316 11.029169 2.760511 37 H 3.268585 6.380198 7.823705 10.170191 3.498302 38 H 3.741779 1.934242 4.004082 9.577020 1.930380 39 H 5.188272 3.475010 4.690133 11.311076 2.703409 40 H 7.561592 5.946350 5.369368 14.984848 4.725486 41 H 7.507410 5.190196 5.431418 13.772154 4.710819 42 H 6.410140 3.227652 2.154597 12.958852 3.898022 43 H 3.357787 7.238393 8.700416 7.735184 5.771368 44 H 7.107025 2.103456 2.150520 11.899942 4.875127 45 H 4.090538 8.304294 10.079285 5.636591 7.081548 46 H 2.452696 5.642944 7.840828 5.655419 4.710129 47 H 5.835900 9.685652 11.628357 3.488843 8.855237 48 H 4.847695 7.549183 9.773777 3.490978 7.122068 11 12 13 14 15 11 C 0.000000 12 C 2.547841 0.000000 13 C 2.517195 2.524141 0.000000 14 C 1.529947 3.907360 3.046885 0.000000 15 C 1.502633 2.899783 3.853975 2.489943 0.000000 16 C 3.144474 3.090058 1.394695 3.784577 4.480461 17 C 3.567073 3.629521 1.396247 3.615646 4.892231 18 C 3.665178 4.408418 5.855930 4.282777 2.217673 19 C 4.428412 4.388538 2.449327 4.805456 5.821957 20 C 4.741586 4.790776 2.440055 4.666153 6.150902 21 C 4.804624 2.524302 3.403096 5.985470 5.410977 22 C 3.914042 4.517547 6.159147 4.781684 2.438296 23 C 5.066724 5.072370 2.795971 5.153687 6.518616 24 C 4.923527 5.525874 6.970559 5.325365 3.578022 25 C 5.571103 3.464829 4.031174 6.470531 6.129513 26 C 6.152398 6.686795 8.280479 6.584548 4.721601 27 C 5.198209 5.744542 6.946959 5.380814 4.114776 28 C 7.342060 7.807702 9.369744 7.659590 5.969402 29 C 6.559412 7.014520 8.209466 6.647834 5.499929 30 C 7.519881 7.953335 9.341559 7.690077 6.297561 31 C 8.893307 9.273528 10.633023 8.994857 7.708047 32 H 1.095144 2.798585 2.638451 2.156119 2.114604 33 H 2.838699 1.092542 3.457825 4.188250 2.615936 34 H 2.749573 1.088634 2.861045 4.220489 3.095453 35 H 2.161935 4.193117 3.509902 1.090821 2.734857 36 H 2.169773 4.231052 2.666212 1.093206 3.442723 37 H 2.165546 4.706405 3.993155 1.093053 2.737303 38 H 3.229382 2.418895 2.704988 3.796394 3.729355 39 H 3.759189 3.861566 2.129298 3.643205 4.909585 40 H 5.139694 5.073423 3.426599 5.580247 6.470356 41 H 5.629845 5.699520 3.426945 5.381993 7.008326 42 H 4.968599 2.863425 3.696187 6.225994 5.586290 43 H 4.951623 5.380576 7.161208 5.830855 3.499746 44 H 6.420670 4.447643 4.828623 7.186207 6.967429 45 H 6.337246 6.883362 8.568450 6.877948 4.847639 46 H 4.542742 5.117957 6.079559 4.636171 3.706037 47 H 8.284191 8.725266 10.365458 8.629338 6.868259 48 H 7.025535 7.434524 8.443750 6.988795 6.134901 16 17 18 19 20 16 C 0.000000 17 C 2.374068 0.000000 18 C 6.616650 6.743265 0.000000 19 C 1.385484 2.785832 7.978000 0.000000 20 C 2.761314 1.391542 8.086959 2.428280 0.000000 21 C 3.487170 4.063922 6.845136 4.197043 4.695167 22 C 6.656500 7.245161 1.372987 8.018846 8.526076 23 C 2.370814 2.388236 8.606833 1.389144 1.388293 24 C 7.872128 7.691602 1.467994 9.220903 9.065676 25 C 4.670190 4.081765 7.251034 5.279064 4.751970 26 C 9.103846 9.061207 2.507767 10.467943 10.432538 27 C 8.032065 7.429222 2.478663 9.325561 8.801429 28 C 10.285823 10.034953 3.776860 11.639016 11.415724 29 C 9.346253 8.582774 3.757921 10.618603 9.939836 30 C 10.397905 9.824708 4.266743 11.711039 11.196240 31 C 11.735587 11.029871 5.695460 13.031160 12.387752 32 H 2.735484 3.869425 4.316926 3.973870 4.839013 33 H 4.137576 4.464343 3.610380 5.461178 5.718290 34 H 2.924604 4.153502 4.733303 4.201728 5.151011 35 H 4.515047 3.811286 4.072970 5.532081 4.957479 36 H 3.306064 2.990286 5.343135 4.088782 3.824795 37 H 4.503111 4.621580 4.337984 5.466444 5.562928 38 H 3.993052 2.856534 4.847660 5.039229 4.172830 39 H 3.353338 1.084448 6.511193 3.870202 2.151162 40 H 2.154411 3.869688 8.647422 1.083899 3.414466 41 H 3.845935 2.167369 8.847224 3.403901 1.084728 42 H 3.374457 4.549579 7.131952 4.005019 5.053249 43 H 7.581493 8.282972 2.218251 8.936387 9.553838 44 H 5.555395 4.615951 7.955352 6.048801 5.176436 45 H 9.249877 9.475549 2.739460 10.620039 10.824139 46 H 7.244457 6.450409 2.664586 8.491930 7.810866 47 H 11.231849 11.074990 4.655468 12.595044 12.455347 48 H 9.667721 8.645724 4.628375 10.880643 9.964400 21 22 23 24 25 21 C 0.000000 22 C 6.878780 0.000000 23 C 4.731406 8.841158 0.000000 24 C 7.852836 2.536794 9.730023 0.000000 25 C 2.091883 7.640697 5.291085 7.952390 0.000000 26 C 8.963478 3.031441 11.048339 1.403181 9.131537 27 C 7.946596 3.767242 9.640324 1.404015 7.689888 28 C 9.999267 4.412312 12.130991 2.424330 9.951468 29 C 9.095505 4.949788 10.858070 2.425208 8.642058 30 C 10.061573 5.212289 12.048094 2.799001 9.731678 31 C 11.290263 6.617094 13.303697 4.227746 10.807794 32 H 4.797858 4.235896 4.855814 5.690211 5.928965 33 H 3.252241 3.778119 6.110306 4.625885 3.884650 34 H 2.650867 4.528346 5.144180 5.995876 4.135778 35 H 6.299322 4.864948 5.690793 4.864194 6.450185 36 H 5.946727 5.804609 4.283000 6.379334 6.416254 37 H 6.871969 4.702001 5.913390 5.391066 7.497844 38 H 3.649760 5.577981 5.079876 5.515999 3.105322 39 H 4.499811 7.202309 3.377057 7.285452 4.060735 40 H 4.708963 8.540304 2.163854 9.956610 6.031312 41 H 5.490913 9.391713 2.146052 9.724285 5.210508 42 H 1.080891 6.966861 4.795310 8.260254 3.152038 43 H 7.616804 1.081260 9.819463 2.944624 8.437085 44 H 3.137130 8.459155 5.853530 8.515932 1.081281 45 H 9.161284 2.740743 11.319438 2.163823 9.554101 46 H 7.271331 4.025482 8.711784 2.147722 6.909775 47 H 10.892042 5.079036 13.135290 3.409651 10.901473 48 H 9.381223 5.891527 10.985638 3.410924 8.697505 26 27 28 29 30 26 C 0.000000 27 C 2.418687 0.000000 28 C 1.385600 2.792595 0.000000 29 C 2.792866 1.386001 2.430618 0.000000 30 C 2.411963 2.411436 1.403400 1.402364 0.000000 31 C 3.717190 3.717854 2.451561 2.452266 1.428747 32 H 6.811719 6.133872 8.077411 7.512054 8.386609 33 H 5.734856 4.891585 6.824457 6.130448 6.997084 34 H 7.048616 6.424662 8.262551 7.735424 8.568259 35 H 6.180477 4.672020 7.121185 5.853011 6.983643 36 H 7.660789 6.349247 8.716513 7.583585 8.685871 37 H 6.522227 5.607943 7.623936 6.853790 7.771699 38 H 6.859501 5.126281 7.699789 6.198525 7.415271 39 H 8.680736 6.843878 9.544513 7.902409 9.201678 40 H 11.148213 10.168255 12.369280 11.489960 12.529137 41 H 11.113113 9.327587 12.019418 10.382548 11.690173 42 H 9.309407 8.513313 10.428263 9.721829 10.618351 43 H 2.928516 4.308230 4.259172 5.308470 5.290466 44 H 9.695686 8.101258 10.404408 8.930891 10.056727 45 H 1.085501 3.407354 2.134431 3.878230 3.391112 46 H 3.396396 1.084697 3.877170 2.150389 3.400027 47 H 2.149977 3.877904 1.085346 3.412453 2.159274 48 H 3.878348 2.150737 3.412604 1.085509 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.785679 0.000000 33 H 8.310545 3.283781 0.000000 34 H 9.928582 2.571019 1.778379 0.000000 35 H 8.224989 3.061118 4.295539 4.732697 0.000000 36 H 9.962193 2.504950 4.738759 4.513021 1.776123 37 H 9.080479 2.483968 4.905812 4.857288 1.774659 38 H 8.577493 4.034429 2.573314 3.473809 3.501129 39 H 10.337303 4.328835 4.490216 4.603277 3.517094 40 H 13.876632 4.498386 6.145495 4.681464 6.403802 41 H 12.814800 5.822974 6.566821 6.151277 5.524698 42 H 11.895718 4.723206 3.651534 2.550813 6.701771 43 H 6.624189 5.175732 4.595487 5.297952 5.926720 44 H 11.035775 6.863974 4.772738 5.187235 7.046441 45 H 4.583798 6.843448 5.954872 7.082196 6.632619 46 H 4.599535 5.559866 4.382352 5.899516 3.838430 47 H 2.672005 8.959426 7.724655 9.114985 8.134175 48 H 2.673178 8.041345 6.611386 8.253109 6.085885 36 37 38 39 40 36 H 0.000000 37 H 1.774705 0.000000 38 H 3.989381 4.832904 0.000000 39 H 3.169313 4.703026 2.365687 0.000000 40 H 4.890300 6.110585 6.020166 4.954016 0.000000 41 H 4.507541 6.277086 4.721788 2.505298 4.302239 42 H 6.169306 7.006519 4.475327 5.163635 4.284040 43 H 6.850827 5.677956 6.555496 8.256808 9.394275 44 H 7.097649 8.245308 3.625535 4.424052 6.833126 45 H 7.964668 6.712400 7.402424 9.206224 11.213134 46 H 5.525933 5.015579 4.194913 5.811928 9.384565 47 H 9.699878 8.528551 8.739230 10.608888 13.289713 48 H 7.835565 7.281336 6.275722 7.860262 11.808381 41 42 43 44 45 41 H 0.000000 42 H 5.940428 0.000000 43 H 10.436858 7.642823 0.000000 44 H 5.429273 4.169141 9.256375 0.000000 45 H 11.577124 9.388018 2.285397 10.201573 0.000000 46 H 8.293686 7.898001 4.772215 7.294899 4.298038 47 H 13.079019 11.278258 4.718303 11.362686 2.461780 48 H 10.300024 10.095808 6.328084 8.863768 4.963680 46 47 48 46 H 0.000000 47 H 4.962500 0.000000 48 H 2.487351 4.306398 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830787 0.0631789 0.0603279 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3110.6234699962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3110.5693314046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.008134 -0.007496 -0.009636 Rot= 1.000000 0.000826 0.000143 -0.000511 Ang= 0.11 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2210. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3203 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2210. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 806 240. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25923144 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000104484 -0.000075005 -0.000288654 2 9 -0.000204673 0.000717395 -0.000351098 3 9 -0.000651622 -0.000106310 -0.000174484 4 8 0.000604708 -0.000982034 -0.000256096 5 7 -0.000213339 0.000703524 -0.000404835 6 7 0.000675898 0.000298743 -0.000429641 7 7 0.000195319 -0.000430407 -0.000424966 8 7 -0.001056724 0.001140858 0.000130604 9 7 0.000120520 0.000020908 -0.000041547 10 6 -0.000217123 -0.000805234 0.000040588 11 6 -0.000065161 0.000167401 0.000227212 12 6 0.000454008 -0.000562666 -0.000376574 13 6 -0.000158593 0.000385697 -0.000154767 14 6 0.000223733 0.000303334 0.000155528 15 6 -0.000341892 0.000212384 0.000486648 16 6 0.000272892 -0.000081224 0.000952942 17 6 0.000235484 0.000428315 0.000534708 18 6 -0.000172861 -0.000347876 -0.000411559 19 6 -0.000418637 -0.000038658 -0.000274072 20 6 -0.000459662 0.000020082 -0.000080457 21 6 0.000554512 -0.000170330 -0.001215521 22 6 -0.000197942 0.000115462 0.000213419 23 6 0.001058171 0.000193668 0.000338290 24 6 -0.000313691 0.000105125 -0.000240133 25 6 -0.000291435 -0.001000190 0.001591144 26 6 -0.000093898 -0.000024648 0.000013371 27 6 -0.000148746 -0.000335663 0.000720138 28 6 0.000207248 0.000125536 -0.000243262 29 6 0.000260222 0.000139397 -0.000224951 30 6 -0.000041509 -0.000090829 0.000261414 31 6 -0.000072987 0.000002810 -0.000051123 32 1 0.000422660 -0.000053110 -0.000354089 33 1 0.000012588 -0.000019355 0.000154197 34 1 -0.000486398 -0.000299006 0.000216180 35 1 0.000075703 -0.000011606 -0.000240354 36 1 0.000086876 -0.000038942 0.000013286 37 1 0.000088225 -0.000016201 -0.000043733 38 1 0.000458140 0.000578565 0.000413060 39 1 -0.000351041 -0.000363698 -0.000293100 40 1 0.000059727 -0.000035735 -0.000008161 41 1 0.000102456 -0.000002029 0.000047059 42 1 -0.000055089 0.000302379 -0.000025107 43 1 -0.000167354 0.000021448 0.000037224 44 1 -0.000027719 -0.000105446 0.000137580 45 1 0.000054360 0.000034061 -0.000058211 46 1 -0.000042663 0.000030741 -0.000084845 47 1 -0.000053605 -0.000006812 -0.000023482 48 1 -0.000023570 -0.000044815 0.000090228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591144 RMS 0.000386102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001846043 RMS 0.000358234 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= -2.48D-05 DEPred=-2.05D-04 R= 1.21D-01 Trust test= 1.21D-01 RLast= 2.13D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00252 0.00375 0.00574 0.00747 Eigenvalues --- 0.01130 0.01193 0.01253 0.01394 0.01682 Eigenvalues --- 0.01694 0.01694 0.01742 0.01779 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02257 0.02268 0.02355 0.02395 Eigenvalues --- 0.02488 0.02542 0.02562 0.03866 0.04592 Eigenvalues --- 0.04804 0.05048 0.05431 0.05631 0.05687 Eigenvalues --- 0.05773 0.06334 0.06925 0.09124 0.12534 Eigenvalues --- 0.14494 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 0.16015 0.16810 Eigenvalues --- 0.16834 0.17852 0.18139 0.21831 0.21988 Eigenvalues --- 0.22351 0.22516 0.23306 0.23624 0.23848 Eigenvalues --- 0.23900 0.24010 0.24568 0.24659 0.24729 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26643 0.27264 0.28115 0.29284 Eigenvalues --- 0.29464 0.29665 0.32238 0.33126 0.34106 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34999 Eigenvalues --- 0.35266 0.35338 0.35347 0.35373 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35903 Eigenvalues --- 0.36047 0.39147 0.40942 0.41511 0.42274 Eigenvalues --- 0.42742 0.42969 0.43966 0.45229 0.45318 Eigenvalues --- 0.46545 0.46664 0.47052 0.47408 0.47497 Eigenvalues --- 0.47605 0.47869 0.48048 0.49051 0.51906 Eigenvalues --- 0.52129 0.53100 0.55239 0.56252 0.58260 Eigenvalues --- 0.60827 0.65258 1.25773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.08718131D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40185 0.59815 Iteration 1 RMS(Cart)= 0.04615699 RMS(Int)= 0.00055430 Iteration 2 RMS(Cart)= 0.00097977 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30889 -0.00033 0.00142 -0.00291 -0.00150 3.30739 R2 3.23841 -0.00031 0.00155 -0.00308 -0.00153 3.23688 R3 2.56060 -0.00052 0.00162 -0.00321 -0.00158 2.55901 R4 2.53430 0.00068 -0.00206 0.00406 0.00199 2.53630 R5 2.66019 0.00029 -0.00261 0.00468 0.00207 2.66226 R6 1.84501 0.00043 0.00004 0.00037 0.00041 1.84542 R7 2.55344 -0.00072 -0.00135 0.00157 0.00022 2.55366 R8 2.72773 0.00087 -0.00053 0.00206 0.00153 2.72926 R9 2.53519 0.00020 0.00200 -0.00312 -0.00112 2.53407 R10 2.44972 0.00048 -0.00181 0.00339 0.00158 2.45130 R11 2.60001 -0.00031 -0.00159 0.00233 0.00074 2.60075 R12 2.50105 0.00036 0.00071 -0.00087 -0.00016 2.50089 R13 2.50037 -0.00019 -0.00301 0.00484 0.00183 2.50220 R14 2.55810 -0.00050 -0.00157 0.00211 0.00054 2.55864 R15 2.19833 0.00013 -0.00056 0.00098 0.00042 2.19875 R16 2.94435 -0.00037 -0.00104 0.00102 -0.00002 2.94433 R17 2.92915 -0.00053 -0.00081 0.00034 -0.00047 2.92867 R18 2.89478 0.00021 -0.00021 0.00074 0.00052 2.89530 R19 2.89118 -0.00004 -0.00046 0.00068 0.00023 2.89141 R20 2.83957 -0.00030 -0.00105 0.00124 0.00020 2.83976 R21 2.06952 -0.00048 0.00082 -0.00211 -0.00129 2.06823 R22 2.06461 0.00003 0.00033 -0.00050 -0.00018 2.06443 R23 2.05722 0.00047 0.00060 -0.00028 0.00032 2.05754 R24 2.63559 0.00025 -0.00043 0.00102 0.00060 2.63619 R25 2.63853 -0.00001 -0.00073 0.00121 0.00049 2.63901 R26 2.06135 0.00021 -0.00000 0.00033 0.00032 2.06168 R27 2.06586 -0.00008 0.00013 -0.00033 -0.00021 2.06565 R28 2.06557 0.00003 0.00017 -0.00024 -0.00006 2.06551 R29 2.61819 0.00017 -0.00015 0.00044 0.00030 2.61848 R30 2.62963 0.00016 -0.00029 0.00066 0.00037 2.63000 R31 2.04931 -0.00015 0.00014 -0.00045 -0.00031 2.04900 R32 2.59457 0.00025 0.00011 0.00006 0.00017 2.59474 R33 2.77411 -0.00020 -0.00040 0.00037 -0.00003 2.77408 R34 2.62510 -0.00027 -0.00006 -0.00022 -0.00028 2.62482 R35 2.04827 -0.00004 -0.00020 0.00028 0.00008 2.04835 R36 2.62349 -0.00021 -0.00018 0.00004 -0.00014 2.62336 R37 2.04984 -0.00007 -0.00020 0.00022 0.00002 2.04986 R38 2.04259 -0.00012 0.00001 -0.00019 -0.00018 2.04241 R39 2.04328 -0.00008 -0.00035 0.00047 0.00012 2.04340 R40 2.65163 0.00009 -0.00121 0.00211 0.00091 2.65253 R41 2.65320 -0.00051 -0.00157 0.00201 0.00044 2.65365 R42 2.04332 -0.00017 -0.00038 0.00039 0.00000 2.04333 R43 2.61840 0.00021 0.00023 -0.00015 0.00008 2.61848 R44 2.05130 -0.00006 0.00052 -0.00097 -0.00044 2.05086 R45 2.61916 0.00027 0.00045 -0.00045 -0.00001 2.61916 R46 2.04978 0.00008 0.00059 -0.00086 -0.00027 2.04951 R47 2.65204 -0.00023 -0.00120 0.00173 0.00053 2.65257 R48 2.05101 -0.00006 0.00008 -0.00021 -0.00013 2.05087 R49 2.65008 -0.00006 -0.00079 0.00125 0.00046 2.65054 R50 2.05132 -0.00010 -0.00000 -0.00015 -0.00015 2.05116 R51 2.69994 0.00008 0.00123 -0.00194 -0.00071 2.69923 A1 1.56123 -0.00004 -0.00161 0.00254 0.00093 1.56216 A2 1.86287 -0.00001 -0.00002 -0.00002 -0.00003 1.86284 A3 2.09000 0.00062 -0.00039 0.00190 0.00151 2.09152 A4 1.91225 -0.00022 -0.00104 0.00112 0.00009 1.91234 A5 2.26867 -0.00041 0.00101 -0.00264 -0.00163 2.26704 A6 1.95728 -0.00036 0.00073 -0.00189 -0.00116 1.95611 A7 1.79264 -0.00064 -0.00256 0.00283 0.00026 1.79290 A8 1.79396 -0.00135 -0.00357 0.00285 -0.00072 1.79324 A9 1.88317 -0.00131 -0.00283 0.00100 -0.00184 1.88134 A10 1.90091 0.00067 -0.00068 0.00223 0.00155 1.90247 A11 1.93402 0.00083 0.00222 0.00095 0.00316 1.93718 A12 1.92190 0.00040 0.00063 -0.00128 -0.00064 1.92126 A13 1.90418 0.00128 0.00069 0.00357 0.00425 1.90843 A14 1.91939 -0.00185 -0.00006 -0.00634 -0.00640 1.91299 A15 1.94063 0.00010 -0.00203 0.00332 0.00130 1.94193 A16 1.94660 -0.00022 -0.00246 0.00256 0.00011 1.94671 A17 1.85550 0.00018 0.00130 -0.00010 0.00120 1.85670 A18 1.92649 -0.00008 -0.00146 0.00120 -0.00024 1.92625 A19 1.90803 0.00005 0.00376 -0.00496 -0.00121 1.90682 A20 1.88408 -0.00002 0.00124 -0.00246 -0.00123 1.88286 A21 1.91815 -0.00008 0.00072 -0.00159 -0.00088 1.91727 A22 1.90048 0.00033 0.00194 -0.00021 0.00173 1.90221 A23 1.88510 -0.00025 -0.00016 -0.00262 -0.00279 1.88231 A24 1.89659 0.00010 -0.00233 0.00560 0.00327 1.89986 A25 1.95625 -0.00014 -0.00089 -0.00053 -0.00143 1.95482 A26 1.90660 0.00006 0.00085 -0.00071 0.00014 1.90674 A27 2.14464 -0.00100 0.00107 -0.00393 -0.00288 2.14176 A28 2.10416 0.00108 -0.00092 0.00374 0.00281 2.10696 A29 2.03438 -0.00009 -0.00015 0.00015 -0.00001 2.03437 A30 1.92042 0.00017 -0.00337 0.00615 0.00278 1.92320 A31 1.92878 0.00004 0.00018 -0.00017 0.00002 1.92880 A32 1.92310 0.00001 0.00096 -0.00157 -0.00061 1.92248 A33 1.89937 -0.00010 0.00092 -0.00182 -0.00090 1.89847 A34 1.89727 -0.00010 0.00039 -0.00102 -0.00063 1.89663 A35 1.89430 -0.00003 0.00097 -0.00169 -0.00072 1.89358 A36 1.98283 0.00023 0.00073 -0.00069 0.00005 1.98288 A37 2.12197 -0.00036 0.00044 -0.00151 -0.00107 2.12090 A38 2.17830 0.00013 -0.00126 0.00234 0.00108 2.17938 A39 2.08160 -0.00008 0.00026 -0.00065 -0.00039 2.08121 A40 2.04565 0.00007 -0.00027 0.00056 0.00027 2.04593 A41 2.15592 0.00001 -0.00000 0.00008 0.00007 2.15599 A42 2.13197 -0.00004 -0.00014 0.00016 0.00002 2.13199 A43 2.05451 0.00048 -0.00220 0.00517 0.00297 2.05748 A44 2.09670 -0.00043 0.00233 -0.00534 -0.00301 2.09369 A45 2.00159 0.00012 -0.00049 0.00104 0.00056 2.00215 A46 2.07446 -0.00023 -0.00239 0.00348 0.00110 2.07555 A47 2.20705 0.00010 0.00284 -0.00450 -0.00166 2.20539 A48 2.04903 -0.00007 0.00069 -0.00132 -0.00063 2.04840 A49 2.11192 -0.00001 0.00042 -0.00074 -0.00032 2.11160 A50 2.12223 0.00007 -0.00111 0.00206 0.00094 2.12318 A51 2.06713 0.00004 0.00099 -0.00161 -0.00062 2.06651 A52 2.12334 -0.00010 0.00068 -0.00144 -0.00075 2.12258 A53 2.09272 0.00007 -0.00167 0.00304 0.00137 2.09409 A54 1.92504 0.00095 0.00291 -0.00266 0.00024 1.92529 A55 2.14075 -0.00022 -0.00060 0.00073 0.00013 2.14087 A56 2.21739 -0.00073 -0.00231 0.00191 -0.00040 2.21698 A57 1.92185 0.00004 0.00062 -0.00100 -0.00038 1.92147 A58 2.11068 -0.00017 0.00049 -0.00129 -0.00080 2.10988 A59 2.25057 0.00012 -0.00111 0.00231 0.00121 2.25177 A60 2.06944 -0.00008 0.00045 -0.00088 -0.00043 2.06901 A61 2.08582 -0.00008 0.00093 -0.00168 -0.00074 2.08507 A62 2.12793 0.00015 -0.00139 0.00256 0.00117 2.12910 A63 2.12412 0.00030 0.00247 -0.00346 -0.00099 2.12313 A64 2.08223 -0.00019 -0.00230 0.00343 0.00113 2.08336 A65 2.07684 -0.00011 -0.00017 0.00003 -0.00014 2.07669 A66 2.00071 0.00126 0.00419 -0.00412 0.00007 2.00079 A67 2.12395 -0.00059 -0.00154 0.00126 -0.00028 2.12367 A68 2.15849 -0.00067 -0.00265 0.00287 0.00021 2.15870 A69 2.10761 0.00006 0.00022 -0.00024 -0.00001 2.10759 A70 2.09885 0.00003 -0.00095 0.00170 0.00075 2.09960 A71 2.07665 -0.00009 0.00071 -0.00144 -0.00073 2.07592 A72 2.10732 0.00011 -0.00093 0.00178 0.00085 2.10817 A73 2.07252 0.00000 -0.00233 0.00394 0.00161 2.07414 A74 2.10333 -0.00011 0.00326 -0.00572 -0.00246 2.10087 A75 2.08953 -0.00000 0.00111 -0.00183 -0.00072 2.08881 A76 2.10235 -0.00001 0.00149 -0.00253 -0.00104 2.10132 A77 2.09128 0.00001 -0.00260 0.00436 0.00176 2.09304 A78 2.08957 0.00001 0.00216 -0.00358 -0.00143 2.08814 A79 2.10279 -0.00003 0.00039 -0.00072 -0.00033 2.10246 A80 2.09082 0.00002 -0.00254 0.00430 0.00176 2.09258 A81 2.09547 -0.00007 -0.00240 0.00385 0.00145 2.09693 A82 2.09273 0.00009 0.00073 -0.00103 -0.00031 2.09242 A83 2.09498 -0.00002 0.00167 -0.00282 -0.00115 2.09384 A84 3.14162 -0.00005 -0.00075 -0.00020 -0.00095 3.14067 A85 3.14065 0.00002 0.00010 0.00048 0.00058 3.14124 D1 0.00348 0.00008 0.00118 0.00079 0.00197 0.00545 D2 -3.12459 0.00001 0.00603 -0.00979 -0.00376 -3.12836 D3 -0.00173 -0.00013 -0.00217 -0.00017 -0.00235 -0.00408 D4 3.12661 -0.00005 -0.00171 0.00121 -0.00050 3.12611 D5 -2.85258 0.00080 0.01418 -0.00712 0.00706 -2.84551 D6 -0.76658 0.00091 0.01293 -0.00681 0.00612 -0.76046 D7 1.34700 -0.00043 0.01380 -0.01264 0.00117 1.34816 D8 3.00162 0.00003 0.00073 0.00050 0.00124 3.00286 D9 0.01130 0.00015 0.00314 -0.00158 0.00158 0.01287 D10 -1.02541 -0.00005 0.00300 -0.00126 0.00174 -1.02367 D11 1.05020 0.00022 0.00175 0.00449 0.00624 1.05645 D12 3.11875 0.00033 0.00375 0.00205 0.00580 3.12455 D13 1.92979 -0.00015 -0.00021 0.00180 0.00159 1.93138 D14 -2.27778 0.00012 -0.00146 0.00755 0.00609 -2.27169 D15 -0.20924 0.00023 0.00054 0.00510 0.00564 -0.20359 D16 -0.01828 -0.00020 -0.00351 0.00138 -0.00212 -0.02041 D17 3.12733 0.00005 -0.00372 0.00657 0.00286 3.13019 D18 -2.98828 -0.00018 -0.00058 -0.00155 -0.00213 -2.99041 D19 0.15733 0.00006 -0.00079 0.00364 0.00285 0.16018 D20 -0.00418 -0.00000 0.00018 -0.00117 -0.00099 -0.00517 D21 3.12338 0.00006 -0.00483 0.00978 0.00495 3.12833 D22 0.00285 -0.00010 -0.00196 0.00105 -0.00090 0.00195 D23 -3.12576 -0.00003 0.00055 -0.00093 -0.00038 -3.12614 D24 -0.00095 -0.00008 -0.00195 0.00139 -0.00055 -0.00151 D25 3.13243 -0.00005 -0.00186 0.00201 0.00015 3.13258 D26 0.01637 0.00013 0.00211 -0.00046 0.00165 0.01802 D27 -3.12946 -0.00013 0.00233 -0.00594 -0.00360 -3.13306 D28 -0.00956 -0.00003 -0.00004 -0.00061 -0.00066 -0.01022 D29 3.14043 -0.00006 -0.00013 -0.00124 -0.00137 3.13905 D30 -0.94828 0.00004 0.03014 -0.01959 0.01055 -0.93773 D31 1.21025 -0.00015 0.02500 -0.01373 0.01127 1.22152 D32 -3.02339 -0.00017 0.02595 -0.01537 0.01057 -3.01282 D33 -3.02093 -0.00021 0.03228 -0.02215 0.01013 -3.01080 D34 -0.86241 -0.00040 0.02714 -0.01629 0.01085 -0.85156 D35 1.18714 -0.00043 0.02809 -0.01793 0.01015 1.19729 D36 1.15416 0.00101 0.03153 -0.01579 0.01574 1.16990 D37 -2.97050 0.00082 0.02639 -0.00993 0.01646 -2.95404 D38 -0.92095 0.00079 0.02734 -0.01158 0.01576 -0.90519 D39 1.22039 0.00088 0.01583 0.01475 0.03059 1.25098 D40 -0.85760 0.00047 0.01447 0.01257 0.02703 -0.83057 D41 -2.96642 0.00042 0.01553 0.01002 0.02555 -2.94087 D42 -3.00104 -0.00008 0.01236 0.01655 0.02891 -2.97213 D43 1.20415 -0.00049 0.01099 0.01437 0.02536 1.22951 D44 -0.90467 -0.00054 0.01206 0.01182 0.02388 -0.88079 D45 -0.90211 0.00059 0.01358 0.01613 0.02971 -0.87240 D46 -2.98010 0.00018 0.01221 0.01395 0.02615 -2.95395 D47 1.19427 0.00012 0.01328 0.01140 0.02467 1.21894 D48 -3.08670 0.00048 0.03106 0.02470 0.05577 -3.03093 D49 0.05030 0.00020 0.03132 0.01411 0.04544 0.09574 D50 1.12554 0.00079 0.03277 0.02068 0.05345 1.17899 D51 -2.02064 0.00052 0.03303 0.01010 0.04312 -1.97752 D52 -0.98408 0.00064 0.03160 0.02395 0.05554 -0.92853 D53 2.15293 0.00036 0.03186 0.01336 0.04522 2.19814 D54 1.12318 -0.00022 -0.00423 0.00083 -0.00340 1.11978 D55 -0.97482 -0.00023 -0.00332 -0.00076 -0.00409 -0.97891 D56 -3.06823 -0.00023 -0.00527 0.00246 -0.00280 -3.07104 D57 -1.04676 0.00005 0.00142 -0.00571 -0.00430 -1.05106 D58 3.13842 0.00004 0.00232 -0.00731 -0.00498 3.13344 D59 1.04501 0.00004 0.00038 -0.00408 -0.00370 1.04131 D60 -3.11667 0.00009 -0.00154 -0.00037 -0.00191 -3.11857 D61 1.06852 0.00008 -0.00063 -0.00197 -0.00260 1.06592 D62 -1.02489 0.00008 -0.00258 0.00126 -0.00132 -1.02621 D63 1.89158 0.00004 -0.00098 0.00006 -0.00092 1.89067 D64 -1.23493 -0.00004 0.00441 -0.01172 -0.00731 -1.24223 D65 -2.22509 -0.00005 -0.00639 0.00707 0.00067 -2.22442 D66 0.93159 -0.00013 -0.00101 -0.00471 -0.00572 0.92586 D67 -0.14063 -0.00005 -0.00192 0.00023 -0.00169 -0.14232 D68 3.01605 -0.00013 0.00347 -0.01155 -0.00808 3.00797 D69 -0.00575 0.00023 0.00290 -0.00152 0.00140 -0.00436 D70 3.13117 -0.00012 0.00069 -0.00590 -0.00519 3.12598 D71 3.14026 0.00050 0.00266 0.00866 0.01131 -3.13161 D72 -0.00600 0.00014 0.00044 0.00428 0.00472 -0.00128 D73 -3.13367 0.00012 -0.00079 0.00577 0.00499 -3.12868 D74 0.01158 0.00032 0.00158 0.00697 0.00856 0.02014 D75 0.00362 -0.00015 -0.00054 -0.00418 -0.00473 -0.00112 D76 -3.13432 0.00006 0.00182 -0.00298 -0.00116 -3.13548 D77 3.14096 -0.00040 -0.00250 -0.00565 -0.00814 3.13282 D78 0.00108 -0.00032 -0.00184 -0.00463 -0.00646 -0.00539 D79 0.00394 -0.00005 -0.00033 -0.00135 -0.00167 0.00227 D80 -3.13594 0.00003 0.00033 -0.00033 0.00001 -3.13593 D81 0.00059 0.00006 0.00054 0.00123 0.00178 0.00237 D82 3.14095 0.00010 0.00037 0.00217 0.00254 -3.13970 D83 3.13844 -0.00015 -0.00190 0.00002 -0.00186 3.13659 D84 -0.00439 -0.00011 -0.00207 0.00097 -0.00109 -0.00548 D85 -0.00018 0.00015 0.00280 -0.00044 0.00236 0.00218 D86 -3.12716 0.00007 0.00228 -0.00192 0.00035 -3.12681 D87 3.12728 0.00007 0.00001 0.00180 0.00181 3.12910 D88 0.00030 -0.00001 -0.00052 0.00031 -0.00020 0.00010 D89 -2.95357 -0.00005 -0.00066 -0.00073 -0.00139 -2.95496 D90 0.19169 -0.00008 -0.00072 -0.00139 -0.00211 0.18958 D91 0.20268 0.00003 0.00221 -0.00303 -0.00081 0.20187 D92 -2.93524 0.00001 0.00215 -0.00369 -0.00154 -2.93677 D93 -3.14087 -0.00000 -0.00051 0.00083 0.00032 -3.14055 D94 0.00068 -0.00004 0.00031 -0.00190 -0.00160 -0.00092 D95 -0.00100 -0.00008 -0.00117 -0.00020 -0.00137 -0.00237 D96 3.14055 -0.00012 -0.00036 -0.00293 -0.00329 3.13726 D97 3.13870 0.00000 0.00041 -0.00080 -0.00039 3.13831 D98 -0.00285 0.00004 -0.00041 0.00195 0.00154 -0.00131 D99 -0.00167 -0.00004 0.00057 -0.00172 -0.00115 -0.00282 D100 3.13996 0.00000 -0.00025 0.00103 0.00079 3.14075 D101 -3.12905 -0.00003 0.00048 -0.00157 -0.00108 -3.13014 D102 0.02605 -0.00002 0.00187 -0.00368 -0.00181 0.02424 D103 0.00888 -0.00000 0.00054 -0.00090 -0.00036 0.00852 D104 -3.11920 0.00001 0.00193 -0.00302 -0.00108 -3.12028 D105 3.13086 0.00003 -0.00076 0.00197 0.00121 3.13207 D106 -0.00704 0.00002 -0.00142 0.00291 0.00150 -0.00554 D107 -0.00717 0.00000 -0.00082 0.00133 0.00051 -0.00665 D108 3.13812 -0.00001 -0.00148 0.00228 0.00080 3.13892 D109 -0.00446 -0.00000 0.00012 -0.00024 -0.00011 -0.00457 D110 -3.13969 0.00001 0.00057 -0.00070 -0.00013 -3.13982 D111 3.12379 -0.00001 -0.00127 0.00188 0.00061 3.12440 D112 -0.01144 0.00000 -0.00082 0.00141 0.00060 -0.01085 D113 0.00107 0.00000 0.00044 -0.00063 -0.00019 0.00088 D114 -3.13781 -0.00001 -0.00019 0.00006 -0.00013 -3.13793 D115 3.13890 0.00001 0.00110 -0.00157 -0.00047 3.13843 D116 0.00003 -0.00000 0.00047 -0.00088 -0.00041 -0.00038 D117 -0.00178 0.00000 -0.00051 0.00095 0.00044 -0.00134 D118 -3.14112 0.00002 0.00015 0.00027 0.00043 -3.14069 D119 3.13350 -0.00001 -0.00094 0.00138 0.00044 3.13394 D120 -0.00584 0.00001 -0.00027 0.00071 0.00043 -0.00541 D121 0.00347 -0.00001 0.00023 -0.00052 -0.00029 0.00318 D122 -3.14038 -0.00002 -0.00044 0.00016 -0.00028 -3.14066 D123 -3.14083 0.00001 0.00086 -0.00121 -0.00036 -3.14118 D124 -0.00149 -0.00001 0.00019 -0.00053 -0.00034 -0.00183 Item Value Threshold Converged? Maximum Force 0.001846 0.000002 NO RMS Force 0.000358 0.000001 NO Maximum Displacement 0.258824 0.000006 NO RMS Displacement 0.046290 0.000004 NO Predicted change in Energy=-1.579721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766797 -1.646917 2.623090 2 9 0 -3.562628 -0.941727 1.764765 3 9 0 -6.954182 -0.893136 -1.468916 4 8 0 -0.764648 0.272667 -1.214138 5 7 0 -2.144667 1.982426 0.760447 6 7 0 1.558372 -1.069435 0.255740 7 7 0 -1.869874 2.702450 -0.349583 8 7 0 -3.752186 3.460009 0.631028 9 7 0 8.617060 0.944889 -1.730458 10 6 0 -1.491842 -0.213946 -0.109995 11 6 0 -0.871547 -1.582260 0.302970 12 6 0 -1.373527 0.798022 1.057808 13 6 0 -2.967697 -0.413650 -0.469693 14 6 0 -0.805987 -2.543217 -0.885881 15 6 0 0.491661 -1.408937 0.911117 16 6 0 -3.933153 -0.763520 0.474520 17 6 0 -3.413371 -0.231987 -1.780647 18 6 0 2.659613 -0.971045 1.075298 19 6 0 -5.274841 -0.930881 0.171428 20 6 0 -4.749180 -0.390665 -2.137528 21 6 0 -3.274510 2.436531 1.322096 22 6 0 2.417425 -1.248460 2.398071 23 6 0 -5.659909 -0.738298 -1.149155 24 6 0 3.946685 -0.575532 0.490506 25 6 0 -2.862683 3.576883 -0.383058 26 6 0 5.144873 -0.669002 1.215676 27 6 0 3.984183 -0.087692 -0.825747 28 6 0 6.347812 -0.277784 0.650088 29 6 0 5.181552 0.304657 -1.403121 30 6 0 6.370629 0.212675 -0.664921 31 6 0 7.608359 0.616163 -1.252689 32 1 0 -1.530738 -2.001162 1.069674 33 1 0 -0.324320 1.077770 1.177604 34 1 0 -1.744096 0.385012 1.994605 35 1 0 -0.133685 -2.151082 -1.650409 36 1 0 -1.797952 -2.677477 -1.325019 37 1 0 -0.435541 -3.518985 -0.561326 38 1 0 -0.970697 1.224279 -1.289190 39 1 0 -2.679823 0.034708 -2.533279 40 1 0 -5.991317 -1.198396 0.939559 41 1 0 -5.085532 -0.249050 -3.159032 42 1 0 -3.695352 2.003362 2.218411 43 1 0 3.102926 -1.229795 3.234132 44 1 0 -2.936439 4.322673 -1.162500 45 1 0 5.143305 -1.061536 2.227464 46 1 0 3.057340 -0.018838 -1.384746 47 1 0 7.271008 -0.354096 1.215515 48 1 0 5.203919 0.684152 -2.419802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.469669 0.000000 3 F 8.770759 4.686330 0.000000 4 O 4.555705 4.263485 6.303518 0.000000 5 N 5.011806 3.401461 6.030784 2.954101 0.000000 6 N 2.562113 5.340234 8.687295 3.059117 4.825047 7 N 5.891164 4.540474 6.327032 2.805855 1.351337 8 N 7.104240 4.549349 5.797622 4.742275 2.187263 9 N 9.343311 12.810960 15.681528 9.419921 11.094857 10 C 3.824214 2.886614 5.669667 1.408806 2.451102 11 C 2.841005 3.128744 6.372827 2.398708 3.812756 12 C 3.606775 2.884212 6.355161 2.410077 1.444262 13 C 5.003270 2.371837 4.137682 2.424594 2.816346 14 C 3.948402 4.146054 6.392417 2.835254 4.998390 15 C 1.750196 4.169443 7.833976 2.987108 4.298170 16 C 5.242736 1.354171 3.594490 3.736933 3.289477 17 C 6.234479 3.618833 3.615472 2.755238 3.601443 18 C 2.536772 6.260392 9.945057 4.302779 5.648295 19 C 6.559325 2.338913 2.347837 4.869307 4.316513 20 C 7.393758 4.115758 2.358294 4.143568 4.562160 21 C 5.890612 3.419297 5.693542 4.173032 1.340972 22 C 1.712884 6.021311 10.144302 5.048512 5.825214 23 C 7.507195 3.595956 1.342150 4.998984 4.837958 24 C 3.975860 7.625458 11.080122 5.081527 6.612155 25 C 7.035492 5.051821 6.156340 4.001285 2.089364 26 C 4.701561 8.729058 12.395338 6.458574 7.770115 27 C 4.967618 8.024617 10.986821 4.778295 6.660646 28 C 6.075770 9.995005 13.483763 7.373291 8.788795 29 C 6.285624 9.383477 12.194879 5.949289 7.821088 30 C 6.758109 10.291045 13.394769 7.156635 8.813283 31 C 8.182307 11.675743 14.642142 8.380138 10.051910 32 H 2.795936 2.394604 6.089820 3.312550 4.042462 33 H 3.271679 3.861316 7.405648 2.561740 2.075111 34 H 3.290641 2.262768 6.385502 3.356780 2.057993 35 H 4.396344 4.988346 6.937907 2.542244 5.190584 36 H 4.819497 3.958999 5.458140 3.127837 5.117038 37 H 3.884683 4.672434 7.086007 3.861490 5.910476 38 H 5.154473 4.553716 6.349633 0.976552 2.480726 39 H 6.426133 4.495102 4.501545 2.337659 3.863758 40 H 6.979080 2.577863 2.611713 5.841276 4.994640 41 H 8.344862 5.200271 2.600614 4.767057 5.384282 42 H 5.779194 2.982777 5.710171 4.833913 2.128549 43 H 2.450482 6.831664 11.107539 6.082979 6.631344 44 H 7.980016 6.055980 6.590965 4.595856 3.130716 45 H 4.433171 8.719043 12.650722 6.966250 8.033205 46 H 4.894892 7.388850 10.049977 3.836883 5.972251 47 H 6.779190 10.863455 14.486296 8.418303 9.711918 48 H 7.110041 9.849183 12.296806 6.103011 8.111794 6 7 8 9 10 6 N 0.000000 7 N 5.132874 0.000000 8 N 6.989902 2.253574 0.000000 9 N 7.604443 10.722481 12.841366 0.000000 10 C 3.188954 2.950538 4.376781 10.303334 0.000000 11 C 2.483893 4.447609 5.816372 10.027710 1.558073 12 C 3.567455 2.419495 3.595322 10.373419 1.549788 13 C 4.630508 3.306013 4.102712 11.732082 1.532127 14 C 3.010901 5.379265 6.857101 10.083353 2.549098 15 C 1.297171 4.906089 6.464930 8.862309 2.530802 16 C 5.504388 4.116942 4.230301 12.856455 2.569764 17 C 5.437500 3.611266 4.422873 12.087961 2.546306 18 C 1.376259 6.003424 7.806586 6.858152 4.383230 19 C 6.835137 5.006630 4.670078 14.146398 3.860605 20 C 6.780388 4.588519 4.846297 13.438965 3.840881 21 C 6.065118 2.199597 1.324106 12.367398 3.500545 22 C 2.315083 6.445171 7.959662 7.764729 4.758465 23 C 7.361179 5.180967 4.943100 14.387594 4.327537 24 C 2.450122 6.729285 8.693558 5.390432 5.483514 25 C 6.445312 1.323414 1.353974 11.854424 4.040315 26 C 3.734276 7.938727 9.825894 4.831193 6.783102 27 C 2.831606 6.502430 8.634801 4.832005 5.524047 28 C 4.870417 8.798380 10.769467 3.508763 7.876673 29 C 4.215137 7.522098 9.690494 3.509952 6.817281 30 C 5.064509 8.614192 10.709624 2.591902 7.893568 31 C 6.459020 9.747055 11.861611 1.163530 9.209152 32 H 3.327643 4.924760 5.911990 10.931503 2.141792 33 H 3.000808 2.713047 4.209997 9.403337 2.165537 34 H 4.005666 3.298721 3.917573 11.024660 2.202663 35 H 2.768830 5.316321 7.055696 9.282617 2.823112 36 H 4.043452 5.468113 6.731560 11.034418 2.763869 37 H 3.262450 6.388145 7.818453 10.160837 3.498966 38 H 3.747549 1.968849 4.052457 9.601972 1.931472 39 H 5.192306 3.541382 4.784923 11.361888 2.710245 40 H 7.581691 5.819345 5.177803 15.004244 4.723979 41 H 7.514995 5.190839 5.468043 13.828497 4.713010 42 H 6.394980 3.227334 2.155188 12.973412 3.897869 43 H 3.358897 7.282466 8.704193 7.731887 5.772957 44 H 7.161672 2.103216 2.150901 12.050533 4.876016 45 H 4.091394 8.366208 10.105579 5.635412 7.085711 46 H 2.458018 5.723146 7.907930 5.653209 4.728436 47 H 5.836702 9.764616 11.679034 3.489696 8.863643 48 H 4.850113 7.641850 9.860261 3.491806 7.139678 11 12 13 14 15 11 C 0.000000 12 C 2.547059 0.000000 13 C 2.521211 2.518490 0.000000 14 C 1.530067 3.906905 3.062884 0.000000 15 C 1.502738 2.893287 3.855437 2.489916 0.000000 16 C 3.173830 3.054558 1.395010 3.846710 4.492901 17 C 3.553247 3.643996 1.396505 3.597338 4.886725 18 C 3.665947 4.404103 5.862108 4.281160 2.217819 19 C 4.453155 4.358328 2.449790 4.867051 5.833371 20 C 4.734128 4.797727 2.440467 4.663569 6.147970 21 C 4.792028 2.523549 3.380559 5.980524 5.398201 22 C 3.913848 4.511730 6.157964 4.780285 2.438309 23 C 5.074381 5.060043 2.795544 5.185326 6.521985 24 C 4.925854 5.523870 6.982612 5.324858 3.578920 25 C 5.572433 3.466374 3.992855 6.475990 6.146943 26 C 6.153404 6.683309 8.289721 6.583461 4.721508 27 C 5.204407 5.747810 6.968620 5.383210 4.118263 28 C 7.344473 7.806578 9.383554 7.659518 5.970104 29 C 6.565913 7.019162 8.233925 6.650454 5.503378 30 C 7.523811 7.955022 9.361343 7.690747 6.298872 31 C 8.897300 9.276084 10.654884 8.995412 7.709116 32 H 1.094462 2.803620 2.637176 2.154828 2.113284 33 H 2.853104 1.092449 3.453313 4.195417 2.630694 34 H 2.737358 1.088801 2.864930 4.213285 3.064443 35 H 2.164183 4.191523 3.527660 1.090992 2.739206 36 H 2.169810 4.235221 2.687899 1.093097 3.442648 37 H 2.165182 4.705100 4.007907 1.093019 2.734977 38 H 3.228230 2.419167 2.709686 3.792600 3.730103 39 H 3.732125 3.896788 2.131263 3.587601 4.899620 40 H 5.173456 5.032262 3.426966 5.659366 6.486459 41 H 5.614319 5.714638 3.427078 5.361429 7.001181 42 H 4.949694 2.861942 3.687456 6.217430 5.557327 43 H 4.950998 5.374668 7.157995 5.829167 3.499600 44 H 6.424922 4.449228 4.786827 7.194150 6.993076 45 H 6.336661 6.877146 8.572209 6.876218 4.846777 46 H 4.552892 5.125027 6.106903 4.641837 3.712959 47 H 8.285067 8.722398 10.376635 8.628207 6.867670 48 H 7.032880 7.441070 8.472509 6.991980 6.138518 16 17 18 19 20 16 C 0.000000 17 C 2.374548 0.000000 18 C 6.623335 6.751575 0.000000 19 C 1.385640 2.786417 7.985872 0.000000 20 C 2.761832 1.391736 8.096253 2.428874 0.000000 21 C 3.375281 4.094788 6.847358 4.082257 4.704964 22 C 6.653199 7.245211 1.373078 8.014346 8.524535 23 C 2.370367 2.387900 8.614918 1.388994 1.388220 24 C 7.882097 7.710161 1.467981 9.233884 9.086188 25 C 4.551971 4.094386 7.301110 5.142557 4.730589 26 C 9.108721 9.078131 2.507479 10.475183 10.450537 27 C 8.051810 7.460325 2.479672 9.350660 8.836526 28 C 10.293930 10.059386 3.776801 11.650824 11.442324 29 C 9.367197 8.619931 3.759010 10.646215 9.982097 30 C 10.412455 9.857445 4.266287 11.731333 11.233110 31 C 11.751309 11.066915 5.694632 13.053669 12.430020 32 H 2.767230 3.846897 4.315115 3.996329 4.820603 33 H 4.111977 4.473136 3.621045 5.436426 5.720646 34 H 2.902026 4.173690 4.698582 4.185893 5.167855 35 H 4.569093 3.802134 4.077313 5.589227 4.963784 36 H 3.385359 2.966075 5.342594 4.168778 3.820920 37 H 4.571527 4.599845 4.330186 5.536609 5.556823 38 H 3.979719 2.885982 4.856893 5.030285 4.195790 39 H 3.354826 1.084285 6.522495 3.870648 2.149372 40 H 2.154395 3.870307 8.654982 1.083941 3.415230 41 H 3.846473 2.167109 8.856529 3.404805 1.084739 42 H 3.279229 4.590072 7.109106 3.910844 5.080957 43 H 7.572271 8.282859 2.219018 8.925048 9.550625 44 H 5.435314 4.621093 8.021658 5.903161 5.143177 45 H 9.248984 9.485241 2.739416 10.619892 10.833489 46 H 7.271754 6.486313 2.667715 8.525182 7.851540 47 H 11.236099 11.097200 4.654595 12.602425 12.479149 48 H 9.693242 8.689390 4.629135 10.914541 10.014943 21 22 23 24 25 21 C 0.000000 22 C 6.865494 0.000000 23 C 4.677258 8.836651 0.000000 24 C 7.868274 2.535799 9.746878 0.000000 25 C 2.092261 7.674513 5.199246 8.023289 0.000000 26 C 8.974501 3.028664 11.060765 1.403660 9.203501 27 C 7.979571 3.767641 9.671421 1.404249 7.778474 28 C 10.020388 4.409716 12.150502 2.424774 10.037881 29 C 9.136558 4.949913 10.894472 2.425995 8.744010 30 C 10.095667 5.210055 12.077776 2.798533 9.831144 31 C 11.330494 6.614429 13.337623 4.226904 10.916265 32 H 4.774681 4.233106 4.854696 5.689466 5.916003 33 H 3.251267 3.797111 6.097575 4.631090 3.889026 34 H 2.646350 4.488794 5.145740 5.964055 4.134315 35 H 6.304503 4.869608 5.725938 4.869835 6.470177 36 H 5.944790 5.802834 4.325050 6.380843 6.413888 37 H 6.861137 4.696033 5.947419 5.382766 7.501610 38 H 3.687265 5.584775 5.085275 5.530578 3.152052 39 H 4.581083 7.207403 3.375537 7.309328 4.147757 40 H 4.554127 8.534443 2.164312 9.967623 5.860116 41 H 5.529255 9.390132 2.146830 9.747136 5.223491 42 H 1.080797 6.926230 4.766202 8.248459 3.152292 43 H 7.600627 1.081323 9.810303 2.944058 8.472114 44 H 3.137681 8.507588 5.747251 8.608266 1.081283 45 H 9.160555 2.737603 11.323227 2.164514 9.613823 46 H 7.310824 4.028792 8.750060 2.148817 6.998518 47 H 10.909029 5.074997 13.150965 3.409662 10.986343 48 H 9.431669 5.891642 11.029989 3.411353 8.808307 26 27 28 29 30 26 C 0.000000 27 C 2.419200 0.000000 28 C 1.385641 2.793021 0.000000 29 C 2.794182 1.385998 2.432091 0.000000 30 C 2.411738 2.410646 1.403682 1.402606 0.000000 31 C 3.716616 3.716496 2.451261 2.451338 1.428372 32 H 6.808800 6.137454 8.075743 7.515740 8.386984 33 H 5.741492 4.892332 6.828846 6.129639 6.997545 34 H 7.012530 6.402423 8.229581 7.714636 8.541168 35 H 6.186613 4.679154 7.128207 5.860337 6.990325 36 H 7.661065 6.355261 8.718545 7.590303 8.689904 37 H 6.513153 5.601575 7.614905 6.846940 7.762730 38 H 6.874523 5.146541 7.718651 6.221644 7.436944 39 H 8.704925 6.880379 9.577560 7.946782 9.243003 40 H 11.152185 10.191201 12.376810 11.514353 12.545246 41 H 11.134434 9.366428 12.051206 10.430859 11.733602 42 H 9.289595 8.521423 10.417696 9.736555 10.622812 43 H 2.925441 4.308554 4.255924 5.308422 5.287838 44 H 9.791840 8.213387 10.518888 9.061133 10.186323 45 H 1.085266 3.407937 2.133827 3.879317 3.390551 46 H 3.397455 1.084555 3.877475 2.148782 3.398475 47 H 2.149329 3.878265 1.085275 3.414240 2.160544 48 H 3.879588 2.150467 3.414387 1.085429 2.159423 31 32 33 34 35 31 C 0.000000 32 H 9.786054 0.000000 33 H 8.309440 3.308612 0.000000 34 H 9.902866 2.568043 1.778530 0.000000 35 H 8.231346 3.061550 4.296450 4.723486 0.000000 36 H 9.966542 2.502671 4.747272 4.516818 1.775600 37 H 9.070929 2.482622 4.915934 4.846267 1.774367 38 H 8.600659 4.035016 2.554279 3.476467 3.496303 39 H 10.383866 4.294931 4.517413 4.636812 3.469864 40 H 13.894235 4.534107 6.111666 4.653943 6.475137 41 H 12.865364 5.795551 6.575409 6.174723 5.514930 42 H 11.905743 4.694822 3.647445 2.544905 6.701689 43 H 6.621031 5.172111 4.615211 5.257153 5.931540 44 H 11.177616 6.851969 4.777934 5.185959 7.071279 45 H 4.582863 6.838583 5.964374 7.041521 6.638647 46 H 4.597003 5.568145 4.382214 5.885312 3.847035 47 H 2.673432 8.955715 7.729210 9.078842 8.140771 48 H 2.673594 8.046301 6.607396 8.237195 6.092662 36 37 38 39 40 36 H 0.000000 37 H 1.774127 0.000000 38 H 3.988651 4.828534 0.000000 39 H 3.097344 4.642643 2.425684 0.000000 40 H 4.990021 6.205195 6.003608 4.954507 0.000000 41 H 4.479849 6.250038 4.753827 2.501904 4.303505 42 H 6.169788 6.989251 4.509321 5.242656 4.142243 43 H 6.848375 5.671565 6.563333 8.264513 9.379303 44 H 7.093988 8.252727 3.671544 4.509049 6.650800 45 H 7.963193 6.703725 7.414367 9.223218 11.209694 46 H 5.535863 5.012910 4.216580 5.851241 9.416578 47 H 9.700435 8.518485 8.757313 10.640660 13.292038 48 H 7.843806 7.274874 6.300468 7.911260 11.839029 41 42 43 44 45 41 H 0.000000 42 H 5.993568 0.000000 43 H 10.434810 7.596155 0.000000 44 H 5.431887 4.169617 9.307750 0.000000 45 H 11.588942 9.354974 2.281411 10.284154 0.000000 46 H 8.337112 7.916493 4.775200 7.404289 4.299597 47 H 13.108462 11.261637 4.713234 11.476894 2.460007 48 H 10.358094 10.121776 6.328059 9.004725 4.964694 46 47 48 46 H 0.000000 47 H 4.962737 0.000000 48 H 2.484620 4.308868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2879015 0.0627544 0.0601410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8580662972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.8036600842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.003492 0.007951 0.004270 Rot= 1.000000 -0.000216 -0.000093 0.000534 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1333 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25929221 A.U. after 10 cycles NFock= 10 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 -0.000272208 -0.000009402 0.000055024 2 9 -0.000282372 -0.000531708 0.000195099 3 9 0.000055193 -0.000047186 0.000047217 4 8 -0.000139964 0.000129142 0.000030955 5 7 0.000542978 0.000941509 -0.000612614 6 7 0.000293457 0.000210981 0.000150044 7 7 0.000963224 -0.001071686 -0.000449267 8 7 -0.000739423 0.000243761 0.000449862 9 7 -0.000338436 -0.000090583 0.000134283 10 6 -0.000156424 -0.000123087 0.000316510 11 6 -0.000026507 0.000479473 -0.000581126 12 6 0.000388594 0.000268021 0.000034713 13 6 0.000039149 0.000171013 -0.000595951 14 6 0.000092951 0.000214627 0.000092084 15 6 0.000426308 0.000050330 0.000063631 16 6 -0.000016308 -0.000109885 -0.000322494 17 6 0.000348400 -0.000316810 0.000446608 18 6 -0.000244869 -0.000043483 -0.000548718 19 6 -0.000127437 -0.000004594 -0.000199204 20 6 -0.000177115 -0.000101587 0.000200696 21 6 -0.000005284 0.001163784 -0.001099458 22 6 -0.000104634 -0.000037805 0.000107919 23 6 0.000030827 0.000118708 -0.000021936 24 6 -0.000036809 0.000103714 -0.000309615 25 6 -0.000166599 -0.001304335 0.001765077 26 6 -0.000256055 0.000148195 -0.000396490 27 6 -0.000249444 -0.000333769 0.000734697 28 6 -0.000241374 0.000143532 -0.000467974 29 6 0.000330974 -0.000098041 0.000479750 30 6 -0.000004538 -0.000033091 0.000144320 31 6 0.000730847 0.000173471 -0.000274796 32 1 -0.000476343 -0.000064786 0.000288997 33 1 0.000115347 -0.000070895 -0.000086492 34 1 0.000265432 0.000142289 -0.000104410 35 1 0.000047613 0.000110362 0.000056659 36 1 -0.000077293 0.000027839 0.000010501 37 1 0.000092153 -0.000050316 -0.000019713 38 1 -0.000402996 -0.000438709 0.000222667 39 1 0.000206406 0.000086741 0.000052654 40 1 0.000026604 0.000036006 -0.000081788 41 1 0.000003172 0.000001991 0.000123552 42 1 -0.000174392 0.000056575 -0.000144865 43 1 -0.000139857 0.000045797 -0.000074628 44 1 -0.000042392 -0.000065752 0.000170898 45 1 -0.000027447 -0.000071213 0.000049508 46 1 -0.000261038 -0.000088470 0.000048524 47 1 0.000066646 0.000062535 -0.000167523 48 1 0.000121282 -0.000023202 0.000086612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765077 RMS 0.000364312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480190 RMS 0.000354993 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= -6.08D-05 DEPred=-1.58D-04 R= 3.85D-01 Trust test= 3.85D-01 RLast= 1.56D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00246 0.00267 0.00374 0.00667 0.00741 Eigenvalues --- 0.01106 0.01191 0.01260 0.01435 0.01686 Eigenvalues --- 0.01694 0.01696 0.01734 0.01781 0.01797 Eigenvalues --- 0.01983 0.02052 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02173 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02297 0.02361 0.02428 Eigenvalues --- 0.02498 0.02557 0.02565 0.03917 0.04682 Eigenvalues --- 0.04802 0.05411 0.05442 0.05646 0.05683 Eigenvalues --- 0.05856 0.06357 0.07031 0.09062 0.12511 Eigenvalues --- 0.13701 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16175 0.16774 Eigenvalues --- 0.16853 0.18111 0.19993 0.21514 0.21999 Eigenvalues --- 0.22268 0.22547 0.23330 0.23628 0.23855 Eigenvalues --- 0.23922 0.24459 0.24635 0.24693 0.24811 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26523 0.26992 0.28137 0.29234 0.29368 Eigenvalues --- 0.29475 0.31163 0.32366 0.32907 0.34356 Eigenvalues --- 0.34436 0.34456 0.34494 0.34721 0.35139 Eigenvalues --- 0.35260 0.35336 0.35346 0.35398 0.35457 Eigenvalues --- 0.35502 0.35562 0.35878 0.35882 0.35930 Eigenvalues --- 0.36113 0.39092 0.40993 0.41515 0.42201 Eigenvalues --- 0.42513 0.42933 0.43924 0.45244 0.45617 Eigenvalues --- 0.46547 0.46885 0.47240 0.47338 0.47433 Eigenvalues --- 0.47645 0.47870 0.48181 0.49596 0.51837 Eigenvalues --- 0.52253 0.52759 0.55417 0.55974 0.59578 Eigenvalues --- 0.61262 0.64990 1.25748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.33733573D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.30010 0.34439 0.35551 Iteration 1 RMS(Cart)= 0.02568947 RMS(Int)= 0.00010051 Iteration 2 RMS(Cart)= 0.00022506 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30739 -0.00014 0.00189 -0.00241 -0.00052 3.30687 R2 3.23688 0.00004 0.00199 -0.00220 -0.00021 3.23668 R3 2.55901 0.00018 0.00207 -0.00223 -0.00015 2.55886 R4 2.53630 -0.00006 -0.00262 0.00296 0.00034 2.53663 R5 2.66226 -0.00058 -0.00300 0.00274 -0.00026 2.66200 R6 1.84542 -0.00036 -0.00027 0.00008 -0.00018 1.84524 R7 2.55366 -0.00124 -0.00096 -0.00014 -0.00109 2.55256 R8 2.72926 -0.00024 -0.00138 0.00152 0.00014 2.72940 R9 2.53407 0.00050 0.00197 -0.00166 0.00031 2.53438 R10 2.45130 -0.00024 -0.00218 0.00229 0.00011 2.45140 R11 2.60075 -0.00071 -0.00146 0.00083 -0.00063 2.60013 R12 2.50089 0.00029 0.00054 -0.00028 0.00026 2.50115 R13 2.50220 -0.00119 -0.00307 0.00238 -0.00069 2.50151 R14 2.55864 -0.00037 -0.00131 0.00095 -0.00036 2.55828 R15 2.19875 -0.00037 -0.00063 0.00056 -0.00007 2.19868 R16 2.94433 -0.00103 -0.00060 -0.00127 -0.00187 2.94246 R17 2.92867 0.00022 -0.00015 0.00026 0.00010 2.92878 R18 2.89530 0.00003 -0.00049 0.00067 0.00018 2.89548 R19 2.89141 -0.00029 -0.00043 -0.00001 -0.00044 2.89097 R20 2.83976 -0.00024 -0.00076 0.00035 -0.00041 2.83935 R21 2.06823 0.00051 0.00139 -0.00101 0.00038 2.06861 R22 2.06443 0.00008 0.00032 -0.00022 0.00009 2.06452 R23 2.05754 -0.00024 0.00013 -0.00027 -0.00013 2.05740 R24 2.63619 0.00041 -0.00067 0.00123 0.00056 2.63674 R25 2.63901 -0.00065 -0.00077 0.00019 -0.00058 2.63843 R26 2.06168 0.00003 -0.00023 0.00037 0.00014 2.06182 R27 2.06565 0.00006 0.00022 -0.00019 0.00003 2.06569 R28 2.06551 0.00007 0.00015 -0.00005 0.00009 2.06560 R29 2.61848 0.00011 -0.00030 0.00049 0.00020 2.61868 R30 2.63000 0.00006 -0.00043 0.00055 0.00012 2.63012 R31 2.04900 0.00013 0.00030 -0.00022 0.00008 2.04908 R32 2.59474 0.00024 -0.00005 0.00034 0.00029 2.59503 R33 2.77408 -0.00021 -0.00022 -0.00010 -0.00032 2.77376 R34 2.62482 -0.00033 0.00016 -0.00057 -0.00041 2.62441 R35 2.04835 -0.00009 -0.00017 0.00007 -0.00011 2.04824 R36 2.62336 -0.00033 -0.00001 -0.00039 -0.00040 2.62296 R37 2.04986 -0.00012 -0.00013 -0.00003 -0.00017 2.04969 R38 2.04241 -0.00008 0.00013 -0.00028 -0.00015 2.04226 R39 2.04340 -0.00014 -0.00029 0.00010 -0.00019 2.04321 R40 2.65253 -0.00029 -0.00135 0.00120 -0.00015 2.65238 R41 2.65365 -0.00088 -0.00124 0.00029 -0.00095 2.65270 R42 2.04333 -0.00016 -0.00023 -0.00002 -0.00025 2.04307 R43 2.61848 0.00024 0.00008 0.00020 0.00028 2.61876 R44 2.05086 0.00007 0.00062 -0.00060 0.00002 2.05087 R45 2.61916 0.00040 0.00027 0.00016 0.00043 2.61959 R46 2.04951 0.00019 0.00054 -0.00030 0.00023 2.04975 R47 2.65257 -0.00056 -0.00108 0.00054 -0.00054 2.65203 R48 2.05087 -0.00003 0.00014 -0.00022 -0.00008 2.05079 R49 2.65054 -0.00030 -0.00079 0.00054 -0.00025 2.65029 R50 2.05116 -0.00009 0.00011 -0.00027 -0.00016 2.05100 R51 2.69923 0.00042 0.00123 -0.00083 0.00039 2.69963 A1 1.56216 -0.00035 -0.00161 0.00118 -0.00044 1.56172 A2 1.86284 -0.00083 0.00001 -0.00239 -0.00238 1.86046 A3 2.09152 -0.00074 -0.00129 0.00026 -0.00103 2.09049 A4 1.91234 0.00033 -0.00068 0.00111 0.00043 1.91277 A5 2.26704 0.00039 0.00174 -0.00152 0.00023 2.26727 A6 1.95611 -0.00008 0.00125 -0.00179 -0.00054 1.95557 A7 1.79290 -0.00121 -0.00171 -0.00073 -0.00244 1.79046 A8 1.79324 -0.00122 -0.00162 -0.00152 -0.00314 1.79010 A9 1.88134 0.00055 -0.00040 -0.00090 -0.00129 1.88005 A10 1.90247 -0.00062 -0.00149 -0.00074 -0.00223 1.90023 A11 1.93718 -0.00055 -0.00090 -0.00057 -0.00146 1.93572 A12 1.92126 -0.00033 0.00082 -0.00076 0.00006 1.92132 A13 1.90843 -0.00050 -0.00256 0.00369 0.00113 1.90955 A14 1.91299 0.00142 0.00444 -0.00075 0.00369 1.91668 A15 1.94193 0.00005 -0.00212 0.00192 -0.00019 1.94174 A16 1.94671 -0.00021 -0.00154 0.00005 -0.00149 1.94523 A17 1.85670 -0.00004 -0.00007 0.00046 0.00039 1.85709 A18 1.92625 0.00001 -0.00070 0.00010 -0.00059 1.92566 A19 1.90682 0.00009 0.00308 -0.00179 0.00129 1.90810 A20 1.88286 0.00012 0.00160 -0.00087 0.00072 1.88358 A21 1.91727 -0.00012 0.00104 -0.00139 -0.00034 1.91692 A22 1.90221 -0.00009 -0.00006 -0.00080 -0.00086 1.90135 A23 1.88231 0.00023 0.00185 -0.00057 0.00128 1.88359 A24 1.89986 -0.00021 -0.00368 0.00249 -0.00119 1.89867 A25 1.95482 0.00024 0.00047 0.00081 0.00128 1.95610 A26 1.90674 -0.00006 0.00040 -0.00062 -0.00021 1.90653 A27 2.14176 0.00148 0.00265 -0.00073 0.00193 2.14370 A28 2.10696 -0.00132 -0.00251 0.00088 -0.00162 2.10534 A29 2.03437 -0.00015 -0.00008 -0.00019 -0.00027 2.03410 A30 1.92320 -0.00020 -0.00395 0.00374 -0.00021 1.92299 A31 1.92880 -0.00004 0.00010 -0.00014 -0.00004 1.92876 A32 1.92248 0.00009 0.00100 -0.00077 0.00022 1.92271 A33 1.89847 0.00010 0.00118 -0.00117 0.00001 1.89848 A34 1.89663 0.00003 0.00068 -0.00086 -0.00019 1.89645 A35 1.89358 0.00003 0.00108 -0.00089 0.00020 1.89377 A36 1.98288 0.00036 0.00040 0.00031 0.00072 1.98359 A37 2.12090 -0.00006 0.00101 -0.00141 -0.00039 2.12052 A38 2.17938 -0.00030 -0.00150 0.00115 -0.00034 2.17903 A39 2.08121 0.00061 0.00043 0.00058 0.00101 2.08222 A40 2.04593 -0.00048 -0.00036 -0.00049 -0.00084 2.04509 A41 2.15599 -0.00013 -0.00005 -0.00010 -0.00015 2.15584 A42 2.13199 0.00017 -0.00010 0.00039 0.00029 2.13228 A43 2.05748 -0.00027 -0.00338 0.00338 -0.00000 2.05748 A44 2.09369 0.00010 0.00349 -0.00378 -0.00028 2.09341 A45 2.00215 -0.00001 -0.00068 0.00076 0.00008 2.00223 A46 2.07555 -0.00047 -0.00219 0.00138 -0.00080 2.07475 A47 2.20539 0.00048 0.00285 -0.00215 0.00070 2.20609 A48 2.04840 0.00012 0.00085 -0.00070 0.00015 2.04855 A49 2.11160 -0.00002 0.00047 -0.00054 -0.00007 2.11153 A50 2.12318 -0.00010 -0.00132 0.00125 -0.00007 2.12311 A51 2.06651 0.00009 0.00102 -0.00101 0.00001 2.06652 A52 2.12258 -0.00001 0.00093 -0.00104 -0.00011 2.12247 A53 2.09409 -0.00007 -0.00195 0.00206 0.00010 2.09420 A54 1.92529 0.00062 0.00156 0.00007 0.00163 1.92691 A55 2.14087 -0.00013 -0.00044 0.00032 -0.00012 2.14076 A56 2.21698 -0.00049 -0.00109 -0.00043 -0.00152 2.21547 A57 1.92147 0.00007 0.00064 -0.00046 0.00018 1.92164 A58 2.10988 -0.00008 0.00085 -0.00130 -0.00045 2.10943 A59 2.25177 0.00001 -0.00150 0.00178 0.00027 2.25205 A60 2.06901 -0.00001 0.00057 -0.00063 -0.00007 2.06894 A61 2.08507 0.00010 0.00107 -0.00099 0.00009 2.08516 A62 2.12910 -0.00010 -0.00164 0.00162 -0.00002 2.12908 A63 2.12313 0.00057 0.00216 -0.00112 0.00104 2.12417 A64 2.08336 -0.00043 -0.00216 0.00148 -0.00068 2.08268 A65 2.07669 -0.00014 -0.00000 -0.00036 -0.00036 2.07634 A66 2.00079 0.00147 0.00244 0.00103 0.00347 2.00426 A67 2.12367 -0.00065 -0.00072 -0.00079 -0.00150 2.12217 A68 2.15870 -0.00082 -0.00173 -0.00023 -0.00196 2.15674 A69 2.10759 0.00011 0.00014 0.00008 0.00023 2.10782 A70 2.09960 -0.00009 -0.00109 0.00101 -0.00008 2.09952 A71 2.07592 -0.00002 0.00093 -0.00108 -0.00015 2.07577 A72 2.10817 -0.00002 -0.00115 0.00123 0.00008 2.10825 A73 2.07414 -0.00020 -0.00251 0.00219 -0.00032 2.07381 A74 2.10087 0.00022 0.00366 -0.00342 0.00024 2.10111 A75 2.08881 0.00018 0.00116 -0.00091 0.00025 2.08906 A76 2.10132 0.00010 0.00161 -0.00139 0.00022 2.10154 A77 2.09304 -0.00028 -0.00278 0.00230 -0.00048 2.09257 A78 2.08814 0.00032 0.00228 -0.00184 0.00044 2.08859 A79 2.10246 -0.00003 0.00046 -0.00048 -0.00001 2.10244 A80 2.09258 -0.00028 -0.00274 0.00231 -0.00043 2.09215 A81 2.09693 -0.00044 -0.00244 0.00179 -0.00065 2.09628 A82 2.09242 0.00017 0.00065 -0.00033 0.00032 2.09274 A83 2.09384 0.00027 0.00180 -0.00146 0.00033 2.09417 A84 3.14067 0.00005 0.00022 0.00083 0.00104 3.14172 A85 3.14124 -0.00002 -0.00034 0.00012 -0.00022 3.14101 D1 0.00545 -0.00001 -0.00068 0.00104 0.00036 0.00582 D2 -3.12836 0.00006 0.00622 -0.00464 0.00157 -3.12678 D3 -0.00408 -0.00002 0.00035 -0.00181 -0.00146 -0.00554 D4 3.12611 -0.00003 -0.00066 -0.00030 -0.00096 3.12515 D5 -2.84551 -0.00021 0.00349 -0.00427 -0.00078 -2.84629 D6 -0.76046 -0.00064 0.00341 -0.00611 -0.00270 -0.76317 D7 1.34816 0.00038 0.00739 -0.00788 -0.00050 1.34767 D8 3.00286 0.00007 -0.00043 0.00117 0.00074 3.00360 D9 0.01287 0.00009 0.00076 0.00221 0.00297 0.01585 D10 -1.02367 0.00034 0.00057 0.00599 0.00655 -1.01712 D11 1.05645 -0.00005 -0.00333 0.00771 0.00438 1.06083 D12 3.12455 -0.00003 -0.00183 0.00621 0.00438 3.12893 D13 1.93138 0.00027 -0.00124 0.00502 0.00378 1.93516 D14 -2.27169 -0.00011 -0.00513 0.00674 0.00161 -2.27008 D15 -0.20359 -0.00010 -0.00363 0.00524 0.00161 -0.20198 D16 -0.02041 -0.00010 -0.00060 -0.00237 -0.00297 -0.02338 D17 3.13019 -0.00015 -0.00421 0.00212 -0.00209 3.12809 D18 -2.99041 0.00005 0.00114 -0.00144 -0.00030 -2.99071 D19 0.16018 0.00000 -0.00247 0.00305 0.00058 0.16076 D20 -0.00517 0.00004 0.00080 0.00006 0.00086 -0.00431 D21 3.12833 -0.00003 -0.00634 0.00595 -0.00040 3.12794 D22 0.00195 -0.00006 -0.00053 -0.00154 -0.00207 -0.00012 D23 -3.12614 -0.00003 0.00059 -0.00115 -0.00056 -3.12669 D24 -0.00151 -0.00008 -0.00077 -0.00139 -0.00216 -0.00367 D25 3.13258 -0.00005 -0.00121 0.00013 -0.00108 3.13150 D26 0.01802 0.00003 0.00010 0.00138 0.00148 0.01949 D27 -3.13306 0.00009 0.00391 -0.00335 0.00056 -3.13250 D28 -0.01022 0.00003 0.00043 0.00006 0.00049 -0.00973 D29 3.13905 -0.00000 0.00088 -0.00150 -0.00062 3.13844 D30 -0.93773 0.00014 0.01053 0.00798 0.01851 -0.91922 D31 1.22152 0.00003 0.00697 0.00955 0.01652 1.23804 D32 -3.01282 0.00003 0.00802 0.00880 0.01682 -2.99599 D33 -3.01080 0.00075 0.01209 0.00983 0.02193 -2.98888 D34 -0.85156 0.00064 0.00854 0.01140 0.01994 -0.83162 D35 1.19729 0.00064 0.00959 0.01065 0.02024 1.21754 D36 1.16990 -0.00049 0.00772 0.00890 0.01662 1.18652 D37 -2.95404 -0.00060 0.00417 0.01047 0.01463 -2.93940 D38 -0.90519 -0.00060 0.00522 0.00972 0.01494 -0.89025 D39 1.25098 -0.00045 -0.01200 -0.00281 -0.01480 1.23617 D40 -0.83057 -0.00014 -0.01032 -0.00252 -0.01284 -0.84341 D41 -2.94087 -0.00008 -0.00865 -0.00394 -0.01259 -2.95346 D42 -2.97213 -0.00035 -0.01289 -0.00478 -0.01766 -2.98979 D43 1.22951 -0.00004 -0.01121 -0.00449 -0.01570 1.21381 D44 -0.88079 0.00002 -0.00954 -0.00591 -0.01545 -0.89624 D45 -0.87240 -0.00027 -0.01272 -0.00117 -0.01389 -0.88629 D46 -2.95395 0.00004 -0.01105 -0.00088 -0.01193 -2.96588 D47 1.21894 0.00010 -0.00938 -0.00230 -0.01168 1.20726 D48 -3.03093 -0.00034 -0.02057 -0.00143 -0.02200 -3.05293 D49 0.09574 -0.00013 -0.01319 -0.00518 -0.01837 0.07737 D50 1.17899 -0.00037 -0.01793 -0.00230 -0.02022 1.15876 D51 -1.97752 -0.00016 -0.01055 -0.00605 -0.01660 -1.99412 D52 -0.92853 -0.00054 -0.02009 -0.00321 -0.02330 -0.95184 D53 2.19814 -0.00033 -0.01271 -0.00696 -0.01968 2.17846 D54 1.11978 -0.00010 -0.00013 -0.00390 -0.00404 1.11574 D55 -0.97891 -0.00007 0.00089 -0.00477 -0.00389 -0.98280 D56 -3.07104 -0.00014 -0.00117 -0.00309 -0.00426 -3.07529 D57 -1.05106 0.00013 0.00385 -0.00541 -0.00156 -1.05262 D58 3.13344 0.00016 0.00487 -0.00628 -0.00141 3.13203 D59 1.04131 0.00010 0.00282 -0.00459 -0.00178 1.03953 D60 -3.11857 -0.00007 0.00042 -0.00330 -0.00288 -3.12145 D61 1.06592 -0.00004 0.00144 -0.00418 -0.00273 1.06319 D62 -1.02621 -0.00010 -0.00061 -0.00249 -0.00310 -1.02931 D63 1.89067 -0.00008 0.00006 -0.00366 -0.00360 1.88707 D64 -1.24223 -0.00000 0.00773 -0.00999 -0.00225 -1.24449 D65 -2.22442 -0.00016 -0.00427 -0.00107 -0.00534 -2.22976 D66 0.92586 -0.00009 0.00341 -0.00740 -0.00399 0.92187 D67 -0.14232 0.00002 0.00004 -0.00372 -0.00368 -0.14599 D68 3.00797 0.00009 0.00772 -0.01005 -0.00233 3.00564 D69 -0.00436 -0.00017 0.00075 -0.00178 -0.00104 -0.00540 D70 3.12598 0.00006 0.00404 -0.00297 0.00106 3.12704 D71 -3.13161 -0.00036 -0.00634 0.00182 -0.00452 -3.13613 D72 -0.00128 -0.00014 -0.00304 0.00063 -0.00242 -0.00370 D73 -3.12868 -0.00005 -0.00396 0.00342 -0.00055 -3.12923 D74 0.02014 -0.00014 -0.00506 0.00387 -0.00120 0.01894 D75 -0.00112 0.00016 0.00299 -0.00011 0.00288 0.00176 D76 -3.13548 0.00007 0.00189 0.00033 0.00223 -3.13325 D77 3.13282 0.00025 0.00421 -0.00171 0.00250 3.13531 D78 -0.00539 0.00020 0.00343 -0.00152 0.00191 -0.00347 D79 0.00227 0.00002 0.00098 -0.00054 0.00043 0.00270 D80 -3.13593 -0.00002 0.00019 -0.00035 -0.00016 -3.13609 D81 0.00237 -0.00007 -0.00092 -0.00045 -0.00137 0.00100 D82 -3.13970 -0.00007 -0.00156 0.00066 -0.00090 -3.14059 D83 3.13659 0.00002 0.00017 -0.00087 -0.00070 3.13588 D84 -0.00548 0.00002 -0.00047 0.00024 -0.00023 -0.00571 D85 0.00218 0.00005 0.00001 0.00228 0.00230 0.00448 D86 -3.12681 0.00006 0.00111 0.00064 0.00175 -3.12506 D87 3.12910 0.00001 -0.00126 0.00190 0.00064 3.12973 D88 0.00010 0.00002 -0.00017 0.00026 0.00009 0.00019 D89 -2.95496 -0.00003 0.00058 -0.00199 -0.00141 -2.95637 D90 0.18958 -0.00005 0.00105 -0.00329 -0.00224 0.18734 D91 0.20187 0.00002 0.00188 -0.00158 0.00030 0.20217 D92 -2.93677 -0.00001 0.00235 -0.00288 -0.00053 -2.93730 D93 -3.14055 -0.00003 -0.00052 -0.00007 -0.00059 -3.14114 D94 -0.00092 0.00007 0.00130 -0.00006 0.00124 0.00032 D95 -0.00237 0.00002 0.00027 -0.00027 -0.00000 -0.00237 D96 3.13726 0.00012 0.00209 -0.00026 0.00183 3.13909 D97 3.13831 0.00005 0.00052 0.00054 0.00106 3.13937 D98 -0.00131 -0.00005 -0.00132 0.00054 -0.00079 -0.00210 D99 -0.00282 0.00005 0.00114 -0.00054 0.00060 -0.00222 D100 3.14075 -0.00005 -0.00070 -0.00055 -0.00125 3.13950 D101 -3.13014 -0.00002 0.00105 -0.00171 -0.00067 -3.13081 D102 0.02424 0.00001 0.00238 -0.00262 -0.00024 0.02401 D103 0.00852 0.00001 0.00057 -0.00042 0.00016 0.00867 D104 -3.12028 0.00003 0.00191 -0.00132 0.00059 -3.11970 D105 3.13207 0.00001 -0.00130 0.00188 0.00058 3.13265 D106 -0.00554 -0.00000 -0.00189 0.00221 0.00032 -0.00523 D107 -0.00665 -0.00001 -0.00085 0.00062 -0.00023 -0.00688 D108 3.13892 -0.00003 -0.00144 0.00095 -0.00049 3.13842 D109 -0.00457 -0.00000 0.00015 -0.00020 -0.00005 -0.00462 D110 -3.13982 0.00001 0.00043 -0.00014 0.00029 -3.13953 D111 3.12440 -0.00002 -0.00118 0.00071 -0.00047 3.12393 D112 -0.01085 -0.00001 -0.00090 0.00077 -0.00014 -0.01099 D113 0.00088 0.00001 0.00039 -0.00020 0.00019 0.00107 D114 -3.13793 -0.00001 -0.00002 -0.00022 -0.00025 -3.13818 D115 3.13843 0.00002 0.00098 -0.00052 0.00046 3.13889 D116 -0.00038 0.00000 0.00057 -0.00055 0.00002 -0.00036 D117 -0.00134 -0.00000 -0.00061 0.00062 0.00001 -0.00133 D118 -3.14069 0.00002 -0.00021 0.00074 0.00053 -3.14016 D119 3.13394 -0.00001 -0.00087 0.00055 -0.00032 3.13362 D120 -0.00541 0.00000 -0.00047 0.00067 0.00020 -0.00521 D121 0.00318 -0.00000 0.00034 -0.00042 -0.00008 0.00310 D122 -3.14066 -0.00002 -0.00007 -0.00054 -0.00060 -3.14126 D123 -3.14118 0.00002 0.00076 -0.00040 0.00036 -3.14082 D124 -0.00183 -0.00000 0.00035 -0.00052 -0.00017 -0.00200 Item Value Threshold Converged? Maximum Force 0.001480 0.000002 NO RMS Force 0.000355 0.000001 NO Maximum Displacement 0.106410 0.000006 NO RMS Displacement 0.025694 0.000004 NO Predicted change in Energy=-6.664695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752891 -1.655677 2.616538 2 9 0 -3.550697 -0.995789 1.765904 3 9 0 -6.972273 -0.896043 -1.433881 4 8 0 -0.781222 0.257169 -1.230351 5 7 0 -2.114443 1.985057 0.743963 6 7 0 1.552282 -1.071903 0.252946 7 7 0 -1.835212 2.690046 -0.373878 8 7 0 -3.699552 3.488214 0.614473 9 7 0 8.608401 0.965294 -1.712960 10 6 0 -1.498031 -0.225045 -0.117695 11 6 0 -0.875721 -1.592769 0.290424 12 6 0 -1.361072 0.790180 1.045308 13 6 0 -2.977597 -0.421870 -0.463892 14 6 0 -0.800721 -2.546260 -0.903570 15 6 0 0.484446 -1.416439 0.903960 16 6 0 -3.933175 -0.792148 0.483018 17 6 0 -3.436062 -0.220332 -1.767180 18 6 0 2.649612 -0.971434 1.076931 19 6 0 -5.277288 -0.957857 0.189437 20 6 0 -4.774915 -0.375888 -2.114142 21 6 0 -3.233824 2.461605 1.308348 22 6 0 2.402594 -1.249912 2.398748 23 6 0 -5.675368 -0.742545 -1.123527 24 6 0 3.937162 -0.570964 0.497009 25 6 0 -2.813672 3.580792 -0.405026 26 6 0 5.133695 -0.659480 1.225371 27 6 0 3.976813 -0.083969 -0.818958 28 6 0 6.336913 -0.264014 0.662981 29 6 0 5.174582 0.312691 -1.393101 30 6 0 6.362034 0.225769 -0.651931 31 6 0 7.600165 0.633050 -1.236735 32 1 0 -1.536493 -2.017917 1.052601 33 1 0 -0.307214 1.054723 1.159120 34 1 0 -1.733445 0.387633 1.985855 35 1 0 -0.128810 -2.145179 -1.663894 36 1 0 -1.790605 -2.684243 -1.346276 37 1 0 -0.424644 -3.521533 -0.583872 38 1 0 -0.987774 1.208672 -1.304154 39 1 0 -2.710333 0.060362 -2.522357 40 1 0 -5.985622 -1.241829 0.959130 41 1 0 -5.121018 -0.217848 -3.129869 42 1 0 -3.656581 2.041845 2.210026 43 1 0 3.084006 -1.228714 3.237956 44 1 0 -2.880129 4.321919 -1.189372 45 1 0 5.130901 -1.051874 2.237221 46 1 0 3.051184 -0.019353 -1.380708 47 1 0 7.258885 -0.336760 1.230793 48 1 0 5.198542 0.691384 -2.409952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436204 0.000000 3 F 8.755633 4.685697 0.000000 4 O 4.561912 4.268190 6.300829 0.000000 5 N 4.998309 3.463038 6.053284 2.942956 0.000000 6 N 2.562496 5.323084 8.691625 3.067873 4.799060 7 N 5.875898 4.594229 6.353979 2.786276 1.350758 8 N 7.091695 4.631872 5.841932 4.728602 2.188337 9 N 9.344682 12.798125 15.693944 9.428646 11.047885 10 C 3.819606 2.890576 5.670089 1.408670 2.450911 11 C 2.840271 3.112704 6.373900 2.396656 3.813263 12 C 3.594416 2.916059 6.362020 2.408101 1.444337 13 C 4.992782 2.372724 4.138014 2.423348 2.827941 14 C 3.949431 4.134297 6.410343 2.822478 4.997305 15 C 1.749921 4.147562 7.831920 2.993019 4.283690 16 C 5.220806 1.354089 3.594636 3.737849 3.329977 17 C 6.230934 3.619000 3.615586 2.750341 3.593920 18 C 2.536952 6.238518 9.944372 4.313193 5.616754 19 C 6.537648 2.338334 2.347755 4.868953 4.355666 20 C 7.387411 4.115549 2.358325 4.139014 4.562997 21 C 5.878544 3.501905 5.724476 4.161705 1.341135 22 C 1.712775 5.992224 10.134219 5.057503 5.797151 23 C 7.492958 3.595438 1.342328 4.996350 4.858757 24 C 3.976001 7.606484 11.083762 5.092418 6.573899 25 C 7.019319 5.118715 6.196334 3.982271 2.086976 26 C 4.703105 8.707695 12.396856 6.469703 7.730513 27 C 4.966546 8.011013 10.996367 4.787955 6.620196 28 C 6.077369 9.975809 13.488170 7.384049 8.745874 29 C 6.285143 9.371335 12.206915 5.958285 7.777772 30 C 6.759083 10.276203 13.404240 7.166704 8.768938 31 C 8.183590 11.662361 14.653769 8.389813 10.006232 32 H 2.796139 2.368663 6.081850 3.310336 4.056241 33 H 3.254867 3.884967 7.412972 2.563269 2.074598 34 H 3.279443 2.294480 6.386528 3.356744 2.058936 35 H 4.397626 4.979350 6.960333 2.526832 5.176811 36 H 4.819878 3.954045 5.482246 3.111945 5.126045 37 H 3.887240 4.655431 7.105432 3.850153 5.911100 38 H 5.158124 4.566562 6.345147 0.976457 2.463116 39 H 6.430160 4.495648 4.501514 2.330125 3.837757 40 H 6.951678 2.576874 2.611426 5.841798 5.044315 41 H 8.342144 5.199971 2.600667 4.761055 5.375766 42 H 5.768914 3.071754 5.736118 4.825863 2.128557 43 H 2.450011 6.800035 11.093488 6.092093 6.600924 44 H 7.963382 6.120566 6.635702 4.574853 3.128095 45 H 4.435699 8.694563 12.648640 6.977883 7.996736 46 H 4.892616 7.378308 10.061864 3.845310 5.934273 47 H 6.781429 10.842865 14.489277 8.429311 9.668873 48 H 7.109017 9.840402 12.312651 6.110448 8.068489 6 7 8 9 10 6 N 0.000000 7 N 5.101008 0.000000 8 N 6.964706 2.256031 0.000000 9 N 7.602880 10.669440 12.777628 0.000000 10 C 3.187311 2.945688 4.378477 10.300570 0.000000 11 C 2.483526 4.438967 5.821978 10.025258 1.557081 12 C 3.547227 2.418344 3.596317 10.345487 1.549843 13 C 4.632084 3.316198 4.119812 11.735405 1.532223 14 C 3.007969 5.363734 6.864587 10.075600 2.547917 15 C 1.297227 4.886400 6.453315 8.861127 2.528520 16 C 5.497402 4.154684 4.288749 12.853095 2.571457 17 C 5.448822 3.601988 4.415316 12.102799 2.544954 18 C 1.375928 5.968662 7.772658 6.858686 4.380316 19 C 6.830817 5.047020 4.736819 14.146730 3.861881 20 C 6.791242 4.590243 4.851086 13.456332 3.840121 21 C 6.042049 2.199587 1.323742 12.312820 3.502094 22 C 2.314991 6.416363 7.929040 7.766937 4.753705 23 C 7.364922 5.204945 4.982350 14.397577 4.327777 24 C 2.449114 6.686772 8.649285 5.391153 5.480770 25 C 6.414207 1.323550 1.353785 11.790474 4.037062 26 C 3.733929 7.895732 9.777670 4.831900 6.780291 27 C 2.829018 6.455454 8.587305 4.832370 5.521376 28 C 4.869652 8.751296 10.715046 3.509409 7.873838 29 C 4.212793 7.471803 9.636626 3.509888 6.814659 30 C 5.063247 8.564158 10.652832 2.592074 7.891087 31 C 6.457778 9.695467 11.800955 1.163493 9.206831 32 H 3.327900 4.928387 5.931970 10.930084 2.141370 33 H 2.966717 2.712774 4.210283 9.367232 2.164742 34 H 3.991142 3.298454 3.919167 10.998577 2.203568 35 H 2.766273 5.287283 7.048140 9.274497 2.820003 36 H 4.041293 5.461734 6.751878 11.026917 2.764538 37 H 3.257175 6.373188 7.829279 10.149008 3.498045 38 H 3.751995 1.943717 4.028795 9.607961 1.929661 39 H 5.210971 3.506714 4.750624 11.383662 2.708050 40 H 7.572817 5.870473 5.264809 14.999898 4.725661 41 H 7.530324 5.181493 5.456699 13.852957 4.711612 42 H 6.376350 3.227090 2.153978 12.922019 3.900822 43 H 3.358728 7.252636 8.668837 7.735902 5.767392 44 H 7.128805 2.102354 2.149505 11.980292 4.871710 45 H 4.091976 8.327457 10.060946 5.636125 7.083221 46 H 2.454261 5.677272 7.864873 5.653546 4.725767 47 H 5.836260 9.717979 11.623150 3.490304 8.860839 48 H 4.847208 7.590385 9.805380 3.491127 7.137113 11 12 13 14 15 11 C 0.000000 12 C 2.546343 0.000000 13 C 2.521484 2.521885 0.000000 14 C 1.529833 3.904350 3.073293 0.000000 15 C 1.502522 2.880119 3.853041 2.489038 0.000000 16 C 3.166404 3.071750 1.395305 3.848610 4.481329 17 C 3.559869 3.638243 1.396198 3.619501 4.892448 18 C 3.665054 4.380624 5.860173 4.278698 2.217181 19 C 4.448270 4.373202 2.450041 4.874150 5.823952 20 C 4.739879 4.795432 2.440449 4.687240 6.152444 21 C 4.799455 2.523896 3.394248 5.990933 5.387791 22 C 3.912790 4.489873 6.150351 4.779859 2.437502 23 C 5.075309 5.066186 2.795697 5.202303 6.519827 24 C 4.924490 5.497693 6.982796 5.320803 3.577944 25 C 5.568218 3.464251 4.006450 6.468484 6.128895 26 C 6.152905 6.657022 8.288735 6.581005 4.721421 27 C 5.201374 5.721245 6.971662 5.375395 4.115890 28 C 7.343465 7.779234 9.383755 7.655623 5.969718 29 C 6.562865 6.992039 8.237780 6.642099 5.501250 30 C 7.521981 7.927518 9.363946 7.684564 6.297911 31 C 8.895343 9.248577 10.658291 8.988542 7.708206 32 H 1.094662 2.813581 2.631331 2.155716 2.113779 33 H 2.843774 1.092499 3.456218 4.179152 2.607388 34 H 2.744480 1.088730 2.864345 4.222141 3.056830 35 H 2.163884 4.180261 3.539122 1.091066 2.738799 36 H 2.169589 4.239787 2.702939 1.093114 3.441910 37 H 2.165177 4.703403 4.017446 1.093069 2.733406 38 H 3.225416 2.415463 2.706308 3.780869 3.732882 39 H 3.743045 3.883475 2.131022 3.614079 4.911945 40 H 5.165405 5.052024 3.427176 5.661658 6.472658 41 H 5.622399 5.708364 3.426852 5.389144 7.009253 42 H 4.962709 2.862271 3.698750 6.237076 5.551004 43 H 4.949739 5.351855 7.148266 5.829174 3.498641 44 H 6.418020 4.446854 4.799933 7.181747 6.973604 45 H 6.337357 6.852703 8.569752 6.876184 4.847684 46 H 4.548506 5.099893 6.111364 4.631425 3.709408 47 H 8.284543 8.695289 10.376163 8.625233 6.867718 48 H 7.028944 7.414656 8.477955 6.981596 6.135767 16 17 18 19 20 16 C 0.000000 17 C 2.374339 0.000000 18 C 6.611956 6.759331 0.000000 19 C 1.385745 2.786109 7.976438 0.000000 20 C 2.761709 1.391800 8.103161 2.428485 0.000000 21 C 3.428873 4.085653 6.815726 4.137684 4.705291 22 C 6.634873 7.246027 1.373232 7.996683 8.523305 23 C 2.370376 2.387779 8.613925 1.388777 1.388010 24 C 7.873457 7.721006 1.467812 9.227696 9.097057 25 C 4.600491 4.085509 7.264051 5.198281 4.735280 26 C 9.098177 9.087847 2.507991 10.466650 10.460083 27 C 8.047644 7.474520 2.478599 9.349809 8.851863 28 C 10.285234 10.070683 3.777299 11.644541 11.454155 29 C 9.364386 8.635233 3.758392 10.647079 9.999327 30 C 10.407478 9.871447 4.266654 11.729564 11.248630 31 C 11.747624 11.081874 5.695208 13.053495 12.447104 32 H 2.751549 3.845887 4.314996 3.982754 4.817873 33 H 4.125002 4.469753 3.585371 5.449073 5.720249 34 H 2.913626 4.165789 4.678075 4.194793 5.161732 35 H 4.573087 3.828005 4.075467 5.599232 4.991935 36 H 3.393663 2.992582 5.340522 4.182796 3.850224 37 H 4.571388 4.622423 4.325774 5.542436 5.582264 38 H 3.984050 2.872379 4.863435 5.032355 4.184418 39 H 3.354757 1.084327 6.538233 3.870382 2.149292 40 H 2.154398 3.869945 8.640269 1.083884 3.414771 41 H 3.846264 2.167027 8.868357 3.404383 1.084650 42 H 3.330252 4.580856 7.080383 3.963291 5.078832 43 H 7.551232 8.281275 2.219216 8.903823 9.546461 44 H 5.482652 4.612479 7.983342 5.960160 5.149253 45 H 9.235917 9.493132 2.740354 10.608141 10.840504 46 H 7.269936 6.501856 2.666029 8.526992 7.868474 47 H 11.226253 11.107803 4.655307 12.594674 12.490095 48 H 9.693214 8.706364 4.628214 10.918783 10.034761 21 22 23 24 25 21 C 0.000000 22 C 6.836193 0.000000 23 C 4.705500 8.827079 0.000000 24 C 7.828012 2.536233 9.749682 0.000000 25 C 2.089200 7.642401 5.234194 7.976497 0.000000 26 C 8.931038 3.030567 11.061649 1.403581 9.154166 27 C 7.937170 3.767124 9.679416 1.403747 7.727387 28 C 9.972187 4.411774 12.153827 2.424989 9.982805 29 C 9.089386 4.950127 10.904476 2.425813 8.687289 30 C 10.046001 5.211663 12.085490 2.799080 9.772959 31 C 11.278137 6.616421 13.347091 4.227660 10.854903 32 H 4.797130 4.233007 4.846896 5.688871 5.924645 33 H 3.250636 3.767104 6.103911 4.593035 3.887148 34 H 2.647926 4.467533 5.146291 5.940652 4.132732 35 H 6.300619 4.869761 5.746625 4.866187 6.448255 36 H 5.967383 5.802192 4.348701 6.377379 6.417421 37 H 6.875313 4.695696 5.965242 5.375826 7.495497 38 H 3.666026 5.590234 5.080690 5.537714 3.125587 39 H 4.551298 7.216378 3.375325 7.328324 4.109404 40 H 4.627069 8.510860 2.164024 9.956166 5.931261 41 H 5.517132 9.393376 2.146630 9.763686 5.213280 42 H 1.080715 6.898180 4.789666 8.211341 3.149183 43 H 7.566824 1.081222 9.797221 2.945046 8.437137 44 H 3.134401 8.475085 5.785022 8.559184 1.081149 45 H 9.120086 2.740250 11.321032 2.164400 9.568663 46 H 7.272380 4.027311 8.760244 2.148267 6.950507 47 H 10.859733 5.077551 13.153037 3.409858 10.930669 48 H 9.384254 5.891481 11.043232 3.411016 8.750085 26 27 28 29 30 26 C 0.000000 27 C 2.418444 0.000000 28 C 1.385788 2.792603 0.000000 29 C 2.793418 1.386228 2.431271 0.000000 30 C 2.411792 2.411040 1.403393 1.402473 0.000000 31 C 3.716997 3.717167 2.451418 2.451639 1.428580 32 H 6.809303 6.135098 8.075797 7.513436 8.386076 33 H 5.704943 4.854101 6.791881 6.092169 6.960311 34 H 6.988018 6.379375 8.203982 7.690500 8.515919 35 H 6.184587 4.671043 7.124515 5.851531 6.984018 36 H 7.658914 6.348433 8.714998 7.582719 8.684227 37 H 6.508444 5.589717 7.608201 6.834285 7.752799 38 H 6.881923 5.153005 7.725896 6.227786 7.443867 39 H 8.723097 6.902197 9.597097 7.969364 9.264647 40 H 11.137739 10.185889 12.364817 11.510850 12.538499 41 H 11.149991 9.387693 12.069467 10.454531 11.755741 42 H 9.248549 8.483074 10.372091 9.693397 10.576463 43 H 2.928438 4.308839 4.259406 5.309720 5.290766 44 H 9.739954 8.158843 10.460204 8.999655 10.123481 45 H 1.085276 3.407197 2.133875 3.878555 3.390466 46 H 3.396802 1.084678 3.877182 2.149238 3.398959 47 H 2.149560 3.877805 1.085234 3.413345 2.159960 48 H 3.878739 2.150594 3.413444 1.085343 2.158970 31 32 33 34 35 31 C 0.000000 32 H 9.785050 0.000000 33 H 8.273123 3.311131 0.000000 34 H 9.877326 2.587745 1.778380 0.000000 35 H 8.224236 3.062208 4.270903 4.723416 0.000000 36 H 9.960070 2.502634 4.738917 4.532415 1.775679 37 H 9.060041 2.484978 4.898360 4.857781 1.774349 38 H 8.607472 4.033146 2.560192 3.471929 3.480740 39 H 10.406111 4.298543 4.507440 4.624434 3.502233 40 H 13.889225 4.517278 6.128496 4.668010 6.480628 41 H 12.889394 5.795009 6.571726 6.165460 5.548498 42 H 11.856609 4.723989 3.646515 2.546590 6.706981 43 H 6.624554 5.171811 4.586503 5.233371 5.932135 44 H 11.110651 6.857501 4.775969 5.184164 7.044025 45 H 4.583078 6.840373 5.930695 7.018163 6.639170 46 H 4.597780 5.564354 4.345481 5.864475 3.835583 47 H 2.673144 8.956378 7.693322 9.053002 8.138035 48 H 2.673506 8.043027 6.571426 8.213880 6.081395 36 37 38 39 40 36 H 0.000000 37 H 1.774307 0.000000 38 H 3.975060 4.817755 0.000000 39 H 3.124408 4.670340 2.402050 0.000000 40 H 4.999362 6.205029 6.008818 4.954187 0.000000 41 H 4.511758 6.281112 4.738344 2.501575 4.303021 42 H 6.202021 7.014446 4.490676 5.217002 4.215648 43 H 6.848035 5.672214 6.568942 8.271474 9.351544 44 H 7.092107 8.241103 3.645064 4.468394 6.724242 45 H 7.963249 6.702377 7.422236 9.239892 11.191366 46 H 5.526821 4.998159 4.222214 5.874078 9.414518 47 H 9.697692 8.513072 8.764798 10.659697 13.278174 48 H 7.834184 7.259715 6.305622 7.934804 11.839491 41 42 43 44 45 41 H 0.000000 42 H 5.980407 0.000000 43 H 10.435203 7.562322 0.000000 44 H 5.421863 4.166236 9.272630 0.000000 45 H 11.601858 9.316205 2.285283 10.236982 0.000000 46 H 8.359657 7.882641 4.774483 7.352804 4.298923 47 H 13.125986 11.214457 4.717403 11.417534 2.460203 48 H 10.384522 10.078747 6.329052 8.940667 4.963844 46 47 48 46 H 0.000000 47 H 4.962401 0.000000 48 H 2.485082 4.307797 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2873636 0.0629713 0.0601909 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0387209118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9844360632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.001108 -0.003342 0.001757 Rot= 1.000000 0.000064 -0.000038 -0.000088 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2234 2034. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25934768 A.U. after 10 cycles NFock= 10 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 -0.000191533 0.000022271 0.000014169 2 9 0.000200912 -0.000013183 0.000072769 3 9 0.000157618 0.000015865 0.000067104 4 8 0.000062546 -0.000396837 0.000194676 5 7 -0.000046591 -0.000268889 -0.000043259 6 7 0.000016155 -0.000019934 0.000230323 7 7 -0.000029152 0.000172015 0.000228425 8 7 0.000199383 -0.000197451 -0.000104304 9 7 -0.000261515 -0.000092403 0.000141554 10 6 0.000034627 -0.000106808 -0.000084405 11 6 0.000054929 0.000255609 -0.000289697 12 6 -0.000081625 0.000157114 -0.000172730 13 6 0.000073377 0.000004913 -0.000162314 14 6 -0.000019194 0.000109864 -0.000021435 15 6 0.000340199 -0.000267738 -0.000029408 16 6 0.000032112 0.000064684 -0.000041007 17 6 0.000107492 -0.000061056 0.000171313 18 6 -0.000107079 0.000201126 -0.000181950 19 6 0.000010605 0.000023791 -0.000117080 20 6 -0.000066892 -0.000066688 0.000122153 21 6 0.000147332 0.000482925 -0.000171793 22 6 0.000080283 -0.000103138 0.000008938 23 6 -0.000204058 0.000005048 -0.000139625 24 6 0.000092238 0.000013714 -0.000118395 25 6 -0.000354239 -0.000027456 0.000169250 26 6 -0.000122384 0.000116941 -0.000273766 27 6 -0.000103334 -0.000111566 0.000250803 28 6 -0.000264716 0.000037126 -0.000222502 29 6 0.000152417 -0.000104404 0.000371699 30 6 0.000024938 -0.000013219 0.000042888 31 6 0.000481430 0.000166775 -0.000250989 32 1 -0.000096367 -0.000086326 0.000147747 33 1 0.000018098 -0.000047434 -0.000038095 34 1 -0.000138237 -0.000090788 0.000028637 35 1 -0.000040387 0.000053316 0.000140853 36 1 -0.000133576 0.000049367 -0.000025517 37 1 0.000005584 -0.000034500 0.000015851 38 1 0.000040245 0.000185004 -0.000026060 39 1 0.000095263 -0.000016487 0.000043276 40 1 0.000015960 0.000010341 -0.000040969 41 1 -0.000016914 -0.000000894 0.000062576 42 1 -0.000077942 0.000010050 0.000021791 43 1 -0.000023684 0.000018430 -0.000059510 44 1 -0.000023614 0.000023018 0.000025933 45 1 -0.000037762 -0.000058587 0.000066947 46 1 -0.000142732 -0.000058333 0.000045710 47 1 0.000059726 0.000041170 -0.000092102 48 1 0.000080058 0.000003644 0.000021527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482925 RMS 0.000142908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444611 RMS 0.000122368 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= -5.55D-05 DEPred=-6.66D-05 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 5.0454D-01 2.6247D-01 Trust test= 8.32D-01 RLast= 8.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00247 0.00336 0.00392 0.00685 0.00745 Eigenvalues --- 0.01075 0.01190 0.01282 0.01444 0.01687 Eigenvalues --- 0.01694 0.01701 0.01753 0.01790 0.01800 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02166 0.02169 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02332 0.02378 0.02441 Eigenvalues --- 0.02500 0.02564 0.02587 0.03944 0.04654 Eigenvalues --- 0.04827 0.05413 0.05521 0.05642 0.05683 Eigenvalues --- 0.05952 0.06373 0.07147 0.09119 0.12559 Eigenvalues --- 0.14620 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16026 0.16111 0.16836 Eigenvalues --- 0.17036 0.18396 0.20057 0.21856 0.22127 Eigenvalues --- 0.22400 0.22630 0.23307 0.23638 0.23903 Eigenvalues --- 0.24067 0.24170 0.24647 0.24755 0.24892 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25165 Eigenvalues --- 0.25876 0.26821 0.27883 0.29292 0.29350 Eigenvalues --- 0.29550 0.31964 0.32694 0.33156 0.34320 Eigenvalues --- 0.34446 0.34467 0.34498 0.34785 0.35261 Eigenvalues --- 0.35294 0.35328 0.35346 0.35382 0.35451 Eigenvalues --- 0.35506 0.35550 0.35881 0.35887 0.35931 Eigenvalues --- 0.36032 0.39175 0.41068 0.41530 0.42256 Eigenvalues --- 0.42855 0.43012 0.44030 0.45285 0.45544 Eigenvalues --- 0.46495 0.46636 0.47091 0.47366 0.47590 Eigenvalues --- 0.47703 0.47909 0.48037 0.49258 0.51794 Eigenvalues --- 0.52503 0.52891 0.55087 0.56251 0.59058 Eigenvalues --- 0.61252 0.64990 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.48109528D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37545 0.35969 0.20015 0.06471 Iteration 1 RMS(Cart)= 0.01729546 RMS(Int)= 0.00002773 Iteration 2 RMS(Cart)= 0.00009318 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30687 -0.00005 0.00087 -0.00099 -0.00012 3.30676 R2 3.23668 0.00017 0.00070 -0.00034 0.00036 3.23704 R3 2.55886 0.00013 0.00069 -0.00049 0.00020 2.55906 R4 2.53663 -0.00017 -0.00096 0.00074 -0.00022 2.53641 R5 2.66200 -0.00015 -0.00067 0.00027 -0.00040 2.66160 R6 1.84524 0.00017 0.00001 0.00013 0.00014 1.84537 R7 2.55256 -0.00004 0.00048 -0.00078 -0.00030 2.55226 R8 2.72940 0.00024 -0.00055 0.00085 0.00030 2.72970 R9 2.53438 0.00009 0.00032 -0.00007 0.00025 2.53463 R10 2.45140 -0.00022 -0.00068 0.00040 -0.00028 2.45112 R11 2.60013 -0.00030 0.00002 -0.00058 -0.00056 2.59957 R12 2.50115 0.00012 -0.00004 0.00024 0.00020 2.50135 R13 2.50151 -0.00026 -0.00038 -0.00017 -0.00055 2.50096 R14 2.55828 -0.00038 -0.00009 -0.00046 -0.00055 2.55773 R15 2.19868 -0.00031 -0.00013 -0.00006 -0.00019 2.19850 R16 2.94246 -0.00020 0.00106 -0.00191 -0.00085 2.94161 R17 2.92878 0.00005 -0.00003 0.00014 0.00012 2.92890 R18 2.89548 -0.00040 -0.00028 -0.00047 -0.00075 2.89474 R19 2.89097 -0.00021 0.00017 -0.00068 -0.00052 2.89045 R20 2.83935 0.00004 0.00009 -0.00015 -0.00006 2.83929 R21 2.06861 0.00019 0.00019 0.00028 0.00047 2.06908 R22 2.06452 0.00000 0.00002 0.00002 0.00004 2.06456 R23 2.05740 0.00010 0.00006 0.00008 0.00015 2.05755 R24 2.63674 -0.00023 -0.00055 0.00035 -0.00020 2.63654 R25 2.63843 -0.00031 0.00016 -0.00070 -0.00055 2.63789 R26 2.06182 -0.00010 -0.00017 0.00002 -0.00015 2.06167 R27 2.06569 0.00012 0.00005 0.00017 0.00022 2.06591 R28 2.06560 0.00004 -0.00002 0.00011 0.00009 2.06569 R29 2.61868 0.00003 -0.00022 0.00028 0.00006 2.61874 R30 2.63012 0.00008 -0.00020 0.00031 0.00010 2.63022 R31 2.04908 0.00003 0.00005 0.00003 0.00008 2.04916 R32 2.59503 0.00005 -0.00022 0.00034 0.00012 2.59515 R33 2.77376 -0.00005 0.00016 -0.00033 -0.00016 2.77360 R34 2.62441 -0.00004 0.00033 -0.00044 -0.00012 2.62429 R35 2.04824 -0.00004 0.00003 -0.00013 -0.00010 2.04814 R36 2.62296 -0.00009 0.00027 -0.00045 -0.00018 2.62278 R37 2.04969 -0.00005 0.00008 -0.00020 -0.00013 2.04957 R38 2.04226 0.00004 0.00014 -0.00010 0.00004 2.04230 R39 2.04321 -0.00006 0.00005 -0.00020 -0.00015 2.04306 R40 2.65238 -0.00023 -0.00028 -0.00011 -0.00038 2.65200 R41 2.65270 -0.00039 0.00031 -0.00106 -0.00075 2.65194 R42 2.04307 0.00000 0.00012 -0.00018 -0.00007 2.04301 R43 2.61876 0.00006 -0.00017 0.00030 0.00013 2.61889 R44 2.05087 0.00009 0.00016 0.00001 0.00017 2.05104 R45 2.61959 0.00018 -0.00022 0.00054 0.00032 2.61991 R46 2.04975 0.00009 -0.00001 0.00024 0.00023 2.04997 R47 2.65203 -0.00027 0.00007 -0.00059 -0.00052 2.65151 R48 2.05079 0.00000 0.00009 -0.00010 -0.00001 2.05079 R49 2.65029 -0.00019 -0.00005 -0.00028 -0.00033 2.64996 R50 2.05100 -0.00002 0.00014 -0.00020 -0.00006 2.05094 R51 2.69963 0.00026 0.00007 0.00042 0.00050 2.70012 A1 1.56172 -0.00013 -0.00015 -0.00023 -0.00038 1.56134 A2 1.86046 0.00011 0.00149 -0.00163 -0.00013 1.86033 A3 2.09049 0.00033 0.00020 0.00032 0.00052 2.09100 A4 1.91277 -0.00027 -0.00040 -0.00005 -0.00045 1.91232 A5 2.26727 -0.00005 0.00040 -0.00032 0.00008 2.26735 A6 1.95557 0.00012 0.00073 -0.00062 0.00011 1.95568 A7 1.79046 0.00007 0.00118 -0.00155 -0.00037 1.79009 A8 1.79010 0.00002 0.00177 -0.00261 -0.00085 1.78926 A9 1.88005 -0.00020 0.00099 -0.00202 -0.00103 1.87901 A10 1.90023 0.00006 0.00091 -0.00058 0.00033 1.90056 A11 1.93572 0.00018 0.00032 -0.00009 0.00022 1.93594 A12 1.92132 0.00031 0.00020 0.00088 0.00108 1.92240 A13 1.90955 -0.00017 -0.00176 0.00075 -0.00101 1.90855 A14 1.91668 -0.00018 -0.00061 0.00102 0.00041 1.91709 A15 1.94174 -0.00034 -0.00044 -0.00105 -0.00149 1.94025 A16 1.94523 0.00021 0.00063 -0.00038 0.00026 1.94548 A17 1.85709 0.00007 -0.00042 0.00085 0.00043 1.85751 A18 1.92566 0.00006 0.00027 -0.00043 -0.00016 1.92550 A19 1.90810 0.00005 -0.00008 0.00032 0.00025 1.90835 A20 1.88358 -0.00004 0.00001 0.00081 0.00082 1.88440 A21 1.91692 0.00044 0.00053 0.00061 0.00114 1.91806 A22 1.90135 -0.00001 0.00029 0.00034 0.00063 1.90198 A23 1.88359 -0.00022 -0.00008 -0.00063 -0.00071 1.88288 A24 1.89867 -0.00015 -0.00038 -0.00014 -0.00052 1.89815 A25 1.95610 -0.00017 -0.00052 -0.00017 -0.00069 1.95541 A26 1.90653 0.00011 0.00019 0.00000 0.00019 1.90672 A27 2.14370 -0.00028 -0.00033 0.00027 -0.00006 2.14364 A28 2.10534 0.00014 0.00017 -0.00031 -0.00013 2.10521 A29 2.03410 0.00013 0.00016 0.00005 0.00021 2.03430 A30 1.92299 -0.00016 -0.00097 0.00009 -0.00088 1.92211 A31 1.92876 -0.00007 0.00004 -0.00029 -0.00025 1.92851 A32 1.92271 0.00004 0.00013 0.00020 0.00032 1.92303 A33 1.89848 0.00009 0.00033 -0.00011 0.00023 1.89870 A34 1.89645 0.00006 0.00033 -0.00010 0.00023 1.89667 A35 1.89377 0.00004 0.00017 0.00020 0.00038 1.89415 A36 1.98359 0.00007 -0.00038 0.00067 0.00029 1.98389 A37 2.12052 0.00015 0.00057 -0.00026 0.00031 2.12083 A38 2.17903 -0.00022 -0.00021 -0.00043 -0.00064 2.17839 A39 2.08222 -0.00019 -0.00050 0.00031 -0.00019 2.08204 A40 2.04509 0.00024 0.00042 -0.00007 0.00035 2.04544 A41 2.15584 -0.00005 0.00008 -0.00024 -0.00016 2.15568 A42 2.13228 -0.00007 -0.00020 0.00008 -0.00013 2.13215 A43 2.05748 -0.00007 -0.00102 0.00059 -0.00043 2.05705 A44 2.09341 0.00013 0.00123 -0.00067 0.00056 2.09397 A45 2.00223 -0.00006 -0.00025 0.00010 -0.00015 2.00208 A46 2.07475 -0.00017 -0.00005 -0.00062 -0.00067 2.07409 A47 2.20609 0.00023 0.00031 0.00051 0.00082 2.20691 A48 2.04855 0.00002 0.00015 -0.00002 0.00013 2.04868 A49 2.11153 0.00001 0.00017 -0.00013 0.00004 2.11157 A50 2.12311 -0.00003 -0.00032 0.00015 -0.00017 2.12294 A51 2.06652 0.00004 0.00027 -0.00009 0.00017 2.06669 A52 2.12247 0.00001 0.00034 -0.00026 0.00008 2.12255 A53 2.09420 -0.00005 -0.00061 0.00036 -0.00025 2.09394 A54 1.92691 0.00019 -0.00077 0.00162 0.00086 1.92777 A55 2.14076 -0.00003 -0.00002 0.00000 -0.00002 2.14074 A56 2.21547 -0.00016 0.00080 -0.00163 -0.00082 2.21465 A57 1.92164 -0.00000 0.00006 0.00007 0.00013 1.92177 A58 2.10943 0.00002 0.00054 -0.00055 -0.00001 2.10942 A59 2.25205 -0.00002 -0.00061 0.00048 -0.00013 2.25191 A60 2.06894 0.00000 0.00020 -0.00020 0.00001 2.06895 A61 2.08516 0.00007 0.00024 -0.00002 0.00022 2.08538 A62 2.12908 -0.00008 -0.00045 0.00022 -0.00023 2.12886 A63 2.12417 0.00023 -0.00012 0.00097 0.00085 2.12502 A64 2.08268 -0.00016 -0.00012 -0.00049 -0.00061 2.08207 A65 2.07634 -0.00007 0.00024 -0.00049 -0.00024 2.07609 A66 2.00426 -0.00000 -0.00173 0.00258 0.00085 2.00510 A67 2.12217 0.00004 0.00085 -0.00107 -0.00022 2.12195 A68 2.15674 -0.00004 0.00088 -0.00152 -0.00064 2.15611 A69 2.10782 0.00006 -0.00011 0.00029 0.00017 2.10799 A70 2.09952 -0.00007 -0.00025 -0.00003 -0.00028 2.09924 A71 2.07577 0.00001 0.00036 -0.00026 0.00011 2.07588 A72 2.10825 -0.00004 -0.00038 0.00022 -0.00016 2.10809 A73 2.07381 -0.00011 -0.00048 -0.00012 -0.00060 2.07321 A74 2.10111 0.00015 0.00085 -0.00009 0.00076 2.10187 A75 2.08906 0.00013 0.00015 0.00026 0.00041 2.08947 A76 2.10154 0.00005 0.00030 0.00010 0.00040 2.10193 A77 2.09257 -0.00018 -0.00045 -0.00036 -0.00081 2.09176 A78 2.08859 0.00020 0.00033 0.00037 0.00070 2.08929 A79 2.10244 -0.00001 0.00014 -0.00007 0.00007 2.10251 A80 2.09215 -0.00018 -0.00047 -0.00030 -0.00077 2.09138 A81 2.09628 -0.00027 -0.00024 -0.00064 -0.00088 2.09539 A82 2.09274 0.00011 -0.00004 0.00041 0.00037 2.09310 A83 2.09417 0.00015 0.00028 0.00024 0.00051 2.09468 A84 3.14172 -0.00004 -0.00048 -0.00066 -0.00114 3.14058 A85 3.14101 -0.00000 -0.00000 -0.00008 -0.00008 3.14093 D1 0.00582 -0.00002 -0.00062 -0.00044 -0.00106 0.00476 D2 -3.12678 0.00005 0.00067 0.00181 0.00248 -3.12431 D3 -0.00554 0.00004 0.00130 -0.00030 0.00100 -0.00453 D4 3.12515 -0.00001 0.00055 -0.00068 -0.00013 3.12502 D5 -2.84629 -0.00014 0.00015 0.00003 0.00019 -2.84611 D6 -0.76317 0.00015 0.00147 -0.00040 0.00107 -0.76210 D7 1.34767 0.00008 0.00149 0.00043 0.00192 1.34959 D8 3.00360 -0.00007 -0.00071 -0.00031 -0.00101 3.00259 D9 0.01585 -0.00011 -0.00193 0.00004 -0.00189 0.01396 D10 -1.01712 -0.00005 -0.00423 0.00492 0.00069 -1.01643 D11 1.06083 0.00002 -0.00420 0.00531 0.00111 1.06194 D12 3.12893 0.00003 -0.00387 0.00515 0.00128 3.13021 D13 1.93516 -0.00002 -0.00281 0.00453 0.00172 1.93689 D14 -2.27008 0.00006 -0.00278 0.00493 0.00215 -2.26793 D15 -0.20198 0.00006 -0.00244 0.00476 0.00232 -0.19966 D16 -0.02338 0.00011 0.00204 -0.00011 0.00193 -0.02144 D17 3.12809 0.00003 0.00015 -0.00010 0.00005 3.12815 D18 -2.99071 0.00003 0.00069 0.00021 0.00090 -2.98981 D19 0.16076 -0.00005 -0.00120 0.00022 -0.00098 0.15978 D20 -0.00431 -0.00000 -0.00026 0.00105 0.00079 -0.00352 D21 3.12794 -0.00007 -0.00159 -0.00129 -0.00288 3.12506 D22 -0.00012 0.00003 0.00132 -0.00131 0.00001 -0.00011 D23 -3.12669 0.00001 0.00051 -0.00069 -0.00019 -3.12688 D24 -0.00367 0.00007 0.00128 -0.00001 0.00128 -0.00239 D25 3.13150 0.00002 0.00043 -0.00027 0.00016 3.13166 D26 0.01949 -0.00006 -0.00113 0.00007 -0.00106 0.01843 D27 -3.13250 0.00002 0.00086 0.00007 0.00093 -3.13158 D28 -0.00973 -0.00001 -0.00014 -0.00003 -0.00017 -0.00990 D29 3.13844 0.00004 0.00073 0.00023 0.00097 3.13940 D30 -0.91922 -0.00005 -0.01109 -0.00038 -0.01148 -0.93070 D31 1.23804 -0.00006 -0.01060 -0.00198 -0.01258 1.22546 D32 -2.99599 0.00004 -0.01050 -0.00071 -0.01121 -3.00720 D33 -2.98888 -0.00018 -0.01289 0.00102 -0.01187 -3.00074 D34 -0.83162 -0.00020 -0.01239 -0.00058 -0.01297 -0.84459 D35 1.21754 -0.00010 -0.01229 0.00069 -0.01160 1.20594 D36 1.18652 -0.00004 -0.01114 -0.00127 -0.01241 1.17411 D37 -2.93940 -0.00006 -0.01064 -0.00287 -0.01351 -2.95292 D38 -0.89025 0.00004 -0.01055 -0.00160 -0.01214 -0.90239 D39 1.23617 0.00019 0.00286 0.00655 0.00941 1.24558 D40 -0.84341 0.00003 0.00242 0.00586 0.00828 -0.83513 D41 -2.95346 0.00010 0.00278 0.00606 0.00884 -2.94462 D42 -2.98979 0.00017 0.00471 0.00427 0.00898 -2.98081 D43 1.21381 0.00001 0.00428 0.00357 0.00785 1.22166 D44 -0.89624 0.00008 0.00463 0.00378 0.00841 -0.88783 D45 -0.88629 0.00004 0.00228 0.00640 0.00868 -0.87762 D46 -2.96588 -0.00012 0.00184 0.00571 0.00755 -2.95833 D47 1.20726 -0.00005 0.00219 0.00591 0.00811 1.21537 D48 -3.05293 -0.00009 0.00233 -0.00472 -0.00240 -3.05533 D49 0.07737 -0.00007 0.00283 -0.00346 -0.00064 0.07674 D50 1.15876 0.00015 0.00202 -0.00265 -0.00063 1.15814 D51 -1.99412 0.00017 0.00252 -0.00139 0.00113 -1.99298 D52 -0.95184 -0.00001 0.00326 -0.00484 -0.00158 -0.95342 D53 2.17846 0.00001 0.00376 -0.00358 0.00018 2.17865 D54 1.11574 0.00005 0.00296 -0.00246 0.00050 1.11625 D55 -0.98280 0.00009 0.00315 -0.00220 0.00095 -0.98185 D56 -3.07529 0.00005 0.00283 -0.00240 0.00043 -3.07486 D57 -1.05262 -0.00002 0.00227 -0.00092 0.00135 -1.05127 D58 3.13203 0.00001 0.00245 -0.00066 0.00179 3.13382 D59 1.03953 -0.00002 0.00213 -0.00086 0.00128 1.04080 D60 -3.12145 -0.00004 0.00214 -0.00185 0.00029 -3.12116 D61 1.06319 0.00000 0.00233 -0.00159 0.00074 1.06393 D62 -1.02931 -0.00003 0.00200 -0.00178 0.00022 -1.02909 D63 1.88707 0.00012 0.00238 -0.00303 -0.00065 1.88642 D64 -1.24449 0.00019 0.00382 -0.00052 0.00330 -1.24119 D65 -2.22976 -0.00013 0.00246 -0.00496 -0.00250 -2.23226 D66 0.92187 -0.00005 0.00390 -0.00246 0.00144 0.92331 D67 -0.14599 -0.00006 0.00254 -0.00433 -0.00180 -0.14779 D68 3.00564 0.00001 0.00397 -0.00182 0.00215 3.00778 D69 -0.00540 -0.00001 0.00059 -0.00094 -0.00035 -0.00575 D70 3.12704 0.00000 0.00079 -0.00020 0.00059 3.12763 D71 -3.13613 -0.00003 0.00011 -0.00216 -0.00204 -3.13817 D72 -0.00370 -0.00001 0.00031 -0.00141 -0.00110 -0.00480 D73 -3.12923 -0.00000 -0.00106 0.00060 -0.00047 -3.12970 D74 0.01894 0.00000 -0.00135 0.00083 -0.00052 0.01842 D75 0.00176 0.00001 -0.00060 0.00178 0.00118 0.00294 D76 -3.13325 0.00002 -0.00089 0.00202 0.00113 -3.13212 D77 3.13531 0.00002 0.00033 0.00085 0.00118 3.13649 D78 -0.00347 0.00001 0.00032 0.00062 0.00093 -0.00254 D79 0.00270 0.00000 0.00014 0.00012 0.00025 0.00296 D80 -3.13609 0.00000 0.00013 -0.00012 0.00001 -3.13607 D81 0.00100 -0.00000 0.00044 -0.00087 -0.00043 0.00057 D82 -3.14059 -0.00001 -0.00007 -0.00042 -0.00049 -3.14109 D83 3.13588 -0.00001 0.00073 -0.00110 -0.00038 3.13550 D84 -0.00571 -0.00001 0.00021 -0.00065 -0.00044 -0.00615 D85 0.00448 -0.00005 -0.00176 0.00095 -0.00080 0.00368 D86 -3.12506 -0.00000 -0.00094 0.00138 0.00045 -3.12461 D87 3.12973 -0.00003 -0.00088 0.00027 -0.00061 3.12913 D88 0.00019 0.00002 -0.00006 0.00070 0.00064 0.00084 D89 -2.95637 0.00000 0.00118 -0.00168 -0.00050 -2.95687 D90 0.18734 0.00000 0.00188 -0.00257 -0.00069 0.18665 D91 0.20217 -0.00002 0.00027 -0.00098 -0.00071 0.20146 D92 -2.93730 -0.00002 0.00097 -0.00187 -0.00090 -2.93820 D93 -3.14114 0.00000 0.00023 -0.00035 -0.00012 -3.14126 D94 0.00032 0.00001 -0.00032 0.00089 0.00058 0.00090 D95 -0.00237 0.00000 0.00024 -0.00011 0.00013 -0.00225 D96 3.13909 0.00001 -0.00031 0.00113 0.00082 3.13991 D97 3.13937 -0.00000 -0.00051 0.00072 0.00020 3.13957 D98 -0.00210 -0.00001 0.00004 -0.00053 -0.00049 -0.00259 D99 -0.00222 0.00000 -0.00001 0.00028 0.00027 -0.00195 D100 3.13950 -0.00000 0.00055 -0.00097 -0.00043 3.13907 D101 -3.13081 0.00000 0.00076 -0.00077 -0.00001 -3.13082 D102 0.02401 0.00001 0.00083 -0.00046 0.00038 0.02438 D103 0.00867 0.00000 0.00006 0.00012 0.00017 0.00885 D104 -3.11970 0.00001 0.00013 0.00043 0.00056 -3.11913 D105 3.13265 -0.00000 -0.00077 0.00069 -0.00007 3.13258 D106 -0.00523 -0.00001 -0.00075 0.00047 -0.00028 -0.00551 D107 -0.00688 -0.00001 -0.00008 -0.00018 -0.00026 -0.00714 D108 3.13842 -0.00001 -0.00007 -0.00040 -0.00047 3.13796 D109 -0.00462 0.00000 0.00007 -0.00006 0.00002 -0.00460 D110 -3.13953 0.00000 -0.00008 0.00022 0.00013 -3.13940 D111 3.12393 -0.00001 -0.00000 -0.00037 -0.00037 3.12356 D112 -0.01099 -0.00001 -0.00016 -0.00009 -0.00025 -0.01124 D113 0.00107 0.00000 -0.00002 0.00017 0.00015 0.00122 D114 -3.13818 -0.00000 0.00017 -0.00024 -0.00007 -3.13825 D115 3.13889 0.00001 -0.00004 0.00040 0.00036 3.13925 D116 -0.00036 0.00000 0.00015 -0.00001 0.00014 -0.00022 D117 -0.00133 -0.00000 -0.00018 0.00005 -0.00013 -0.00146 D118 -3.14016 -0.00000 -0.00043 0.00054 0.00011 -3.14005 D119 3.13362 -0.00000 -0.00002 -0.00022 -0.00024 3.13338 D120 -0.00521 -0.00000 -0.00027 0.00027 -0.00000 -0.00521 D121 0.00310 0.00000 0.00015 -0.00010 0.00005 0.00314 D122 -3.14126 -0.00000 0.00040 -0.00060 -0.00019 -3.14146 D123 -3.14082 0.00001 -0.00004 0.00030 0.00026 -3.14056 D124 -0.00200 0.00000 0.00022 -0.00019 0.00002 -0.00198 Item Value Threshold Converged? Maximum Force 0.000445 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.075184 0.000006 NO RMS Displacement 0.017295 0.000004 NO Predicted change in Energy=-1.235525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759179 -1.646393 2.628112 2 9 0 -3.561544 -0.996090 1.757418 3 9 0 -6.953894 -0.896727 -1.473666 4 8 0 -0.766489 0.262231 -1.211975 5 7 0 -2.127923 1.986133 0.756947 6 7 0 1.553242 -1.072632 0.260202 7 7 0 -1.851155 2.694918 -0.358913 8 7 0 -3.723419 3.478971 0.626792 9 7 0 8.603085 0.951119 -1.739360 10 6 0 -1.493616 -0.219627 -0.106145 11 6 0 -0.875315 -1.587507 0.305821 12 6 0 -1.367595 0.795474 1.058282 13 6 0 -2.969372 -0.417436 -0.466027 14 6 0 -0.806234 -2.543764 -0.885965 15 6 0 0.487016 -1.413932 0.915249 16 6 0 -3.932980 -0.790345 0.471513 17 6 0 -3.415545 -0.216218 -1.773315 18 6 0 2.652765 -0.970290 1.080530 19 6 0 -5.274072 -0.957655 0.165154 20 6 0 -4.750953 -0.373249 -2.132876 21 6 0 -3.251117 2.455409 1.320168 22 6 0 2.409068 -1.244023 2.404020 23 6 0 -5.660281 -0.741559 -1.151156 24 6 0 3.938560 -0.573152 0.494672 25 6 0 -2.836404 3.578286 -0.390698 26 6 0 5.137887 -0.658975 1.218357 27 6 0 3.973313 -0.092171 -0.823219 28 6 0 6.339095 -0.266462 0.649467 29 6 0 5.169250 0.301534 -1.403587 30 6 0 6.359768 0.217643 -0.667333 31 6 0 7.596020 0.621773 -1.258902 32 1 0 -1.536307 -2.008343 1.070556 33 1 0 -0.315693 1.066043 1.176152 34 1 0 -1.740974 0.388982 1.996822 35 1 0 -0.133947 -2.146318 -1.647751 36 1 0 -1.797574 -2.678268 -1.326770 37 1 0 -0.433430 -3.519961 -0.565090 38 1 0 -0.971492 1.214037 -1.287128 39 1 0 -2.682617 0.065463 -2.521197 40 1 0 -5.989146 -1.243656 0.927755 41 1 0 -5.087815 -0.215034 -3.151607 42 1 0 -3.673115 2.031684 2.220371 43 1 0 3.092740 -1.220158 3.241213 44 1 0 -2.906612 4.320118 -1.174001 45 1 0 5.138877 -1.047395 2.231841 46 1 0 3.045161 -0.030168 -1.381319 47 1 0 7.263514 -0.337141 1.213539 48 1 0 5.189688 0.675651 -2.422174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455294 0.000000 3 F 8.768015 4.685917 0.000000 4 O 4.551568 4.267668 6.300448 0.000000 5 N 5.003185 3.456858 6.047852 2.949914 0.000000 6 N 2.562564 5.329967 8.683813 3.054557 4.811838 7 N 5.880743 4.585610 6.338812 2.796816 1.350599 8 N 7.097064 4.618516 5.830491 4.740455 2.188861 9 N 9.346054 12.806142 15.668591 9.409656 11.066044 10 C 3.819281 2.889997 5.669498 1.408460 2.452071 11 C 2.840435 3.110101 6.371254 2.395220 3.813587 12 C 3.598645 2.917517 6.362472 2.408265 1.444497 13 C 4.998612 2.372596 4.137810 2.423031 2.825039 14 C 3.950257 4.120012 6.391545 2.825150 4.996598 15 C 1.749860 4.156281 7.832085 2.984272 4.292250 16 C 5.234510 1.354196 3.594574 3.737474 3.323933 17 C 6.232679 3.618783 3.615632 2.749821 3.593125 18 C 2.537280 6.251118 9.940686 4.297207 5.630286 19 C 6.552910 2.338703 2.347605 4.868563 4.349064 20 C 7.392527 4.115460 2.358291 4.138581 4.560488 21 C 5.883704 3.492907 5.723014 4.170749 1.341269 22 C 1.712966 6.010638 10.140125 5.042656 5.807844 23 C 7.504069 3.595731 1.342209 4.996048 4.853732 24 C 3.976414 7.617412 11.073600 5.074248 6.589457 25 C 7.024151 5.105404 6.176754 3.994404 2.086620 26 C 4.704836 8.722633 12.390105 6.451108 7.746064 27 C 4.965677 8.015661 10.976077 4.768905 6.636367 28 C 6.079038 9.989122 13.476220 7.364361 8.762199 29 C 6.284722 9.375635 12.182420 5.938961 7.794518 30 C 6.760265 10.285183 13.384528 7.147179 8.786184 31 C 8.185099 11.670771 14.630515 8.370366 10.023981 32 H 2.797542 2.366013 6.087611 3.310298 4.050210 33 H 3.258963 3.889192 7.412134 2.559781 2.075206 34 H 3.285125 2.300046 6.393111 3.355899 2.058619 35 H 4.396657 4.966550 6.935666 2.528067 5.180315 36 H 4.821083 3.931097 5.457390 3.118148 5.119340 37 H 3.889616 4.642096 7.086841 3.851541 5.910682 38 H 5.148435 4.567525 6.346594 0.976529 2.472187 39 H 6.425869 4.495103 4.501882 2.329019 3.839647 40 H 6.970890 2.577379 2.611116 5.841429 5.036840 41 H 8.345135 5.199815 2.600469 4.760653 5.374281 42 H 5.774057 3.064994 5.743258 4.833263 2.128686 43 H 2.450117 6.821389 11.102682 6.076348 6.611142 44 H 7.968270 6.106081 6.609521 4.587811 3.127683 45 H 4.438196 8.713497 12.648660 6.960484 8.011491 46 H 4.890136 7.377887 10.036959 3.826597 5.949659 47 H 6.783917 10.858724 14.479948 8.409715 9.685307 48 H 7.108212 9.841126 12.281637 6.091924 8.085271 6 7 8 9 10 6 N 0.000000 7 N 5.115434 0.000000 8 N 6.978154 2.256485 0.000000 9 N 7.602243 10.688200 12.803570 0.000000 10 C 3.185149 2.947253 4.380507 10.294728 0.000000 11 C 2.482955 4.442218 5.820989 10.023345 1.556634 12 C 3.557814 2.418710 3.596839 10.356905 1.549905 13 C 4.627173 3.308872 4.116410 11.722461 1.531828 14 C 3.007500 5.367815 6.860885 10.073618 2.546022 15 C 1.297078 4.896241 6.461537 8.860643 2.528342 16 C 5.497542 4.143749 4.277275 12.848096 2.570973 17 C 5.436680 3.594796 4.416980 12.075235 2.544264 18 C 1.375632 5.982561 7.788294 6.859293 4.377690 19 C 6.828944 5.033119 4.722423 14.136692 3.861364 20 C 6.779295 4.579238 4.848834 13.425317 3.839464 21 C 6.054129 2.199220 1.323449 12.334736 3.504140 22 C 2.314685 6.426395 7.941827 7.768661 4.751975 23 C 7.357748 5.190998 4.972464 14.375491 4.327303 24 C 2.448305 6.702962 8.668511 5.391854 5.476724 25 C 6.428352 1.323656 1.353494 11.814517 4.038341 26 C 3.733477 7.910948 9.797719 4.831986 6.776738 27 C 2.826986 6.473630 8.607861 4.833483 5.515230 28 C 4.868863 8.767372 10.736991 3.509223 7.869213 29 C 4.210942 7.490375 9.659094 3.510830 6.807991 30 C 5.062393 8.582032 10.676220 2.592238 7.885543 31 C 6.457077 9.713755 11.825782 1.163395 9.200994 32 H 3.328294 4.925766 5.923765 10.929835 2.141483 33 H 2.984261 2.714278 4.211486 9.383923 2.164426 34 H 4.000504 3.298328 3.918558 11.012476 2.203194 35 H 2.763999 5.295987 7.049946 9.270288 2.817337 36 H 4.040361 5.459921 6.740687 11.023447 2.761743 37 H 3.258434 6.377866 7.824938 10.150275 3.496688 38 H 3.741306 1.956630 4.045506 9.588857 1.929437 39 H 5.193645 3.504402 4.758691 11.347366 2.706931 40 H 7.573804 5.855839 5.246646 14.995458 4.725185 41 H 7.515289 5.171356 5.457430 13.812860 4.710958 42 H 6.387007 3.226782 2.153291 12.944195 3.902729 43 H 3.358310 7.261599 8.681995 7.738505 5.765460 44 H 7.143458 2.102292 2.148851 12.005953 4.873003 45 H 4.092038 8.341311 10.079904 5.636065 7.081056 46 H 2.450947 5.696079 7.884176 5.655231 4.718311 47 H 5.835838 9.733611 11.645586 3.489080 8.856789 48 H 4.845138 7.609728 9.828442 3.491905 7.129661 11 12 13 14 15 11 C 0.000000 12 C 2.546985 0.000000 13 C 2.519899 2.521975 0.000000 14 C 1.529561 3.904579 3.062154 0.000000 15 C 1.502490 2.888168 3.853251 2.488652 0.000000 16 C 3.164212 3.072510 1.395199 3.833244 4.485769 17 C 3.557529 3.638072 1.395909 3.607405 4.888034 18 C 3.664489 4.391094 5.857125 4.278738 2.216891 19 C 4.445848 4.373980 2.449870 4.856147 5.827603 20 C 4.737324 4.795469 2.440158 4.671909 6.149017 21 C 4.797761 2.524208 3.394571 5.986335 5.395313 22 C 3.912491 4.498193 6.152075 4.780324 2.437128 23 C 5.072900 5.066680 2.795612 5.184596 6.520075 24 C 4.923208 5.508727 6.976154 5.320014 3.577283 25 C 5.569240 3.464244 3.998644 6.468878 6.137822 26 C 6.152519 6.668009 8.283909 6.581275 4.721487 27 C 5.198073 5.731776 6.959473 5.371994 4.113829 28 C 7.342409 7.790245 9.376283 7.655024 5.969436 29 C 6.559521 7.002507 8.223935 6.638529 5.499376 30 C 7.520108 7.938751 9.352898 7.682758 6.297287 31 C 8.893413 9.259909 10.645944 8.986523 7.707721 32 H 1.094911 2.808915 2.635478 2.155842 2.114540 33 H 2.848153 1.092520 3.455355 4.186128 2.619673 34 H 2.741415 1.088809 2.867907 4.217250 3.063370 35 H 2.162947 4.183138 3.524931 1.090986 2.736960 36 H 2.169257 4.235592 2.688001 1.093231 3.441590 37 H 2.165208 4.704358 4.008301 1.093117 2.733859 38 H 3.224188 2.415170 2.706924 3.782765 3.726115 39 H 3.740413 3.882638 2.130528 3.605949 4.903503 40 H 5.162975 5.053101 3.426996 5.642911 6.478412 41 H 5.619845 5.708269 3.426530 5.374761 7.003957 42 H 4.959005 2.862532 3.702725 6.229210 5.557184 43 H 4.949437 5.359342 7.151027 5.829883 3.498207 44 H 6.419975 4.446884 4.790573 7.183831 6.982908 45 H 6.338121 6.863496 8.568491 6.877804 4.848461 46 H 4.543333 5.109379 6.096092 4.625666 3.705824 47 H 8.284196 8.706489 10.370118 8.625424 6.867997 48 H 7.024820 7.424681 8.461182 6.976794 6.133504 16 17 18 19 20 16 C 0.000000 17 C 2.374155 0.000000 18 C 6.616292 6.748144 0.000000 19 C 1.385776 2.785949 7.979525 0.000000 20 C 2.761502 1.391854 8.093052 2.428194 0.000000 21 C 3.423459 4.090753 6.829983 4.132240 4.708963 22 C 6.645448 7.241038 1.373297 8.007819 8.521008 23 C 2.370444 2.387866 8.610428 1.388714 1.387913 24 C 7.874570 7.704157 1.467725 9.226538 9.080287 25 C 4.585938 4.079865 7.279082 5.179378 4.723909 26 C 9.102509 9.072340 2.508335 10.469352 10.445170 27 C 8.041968 7.450725 2.477741 9.340240 8.826496 28 C 10.286965 10.051140 3.777594 11.643795 11.434248 29 C 9.357285 8.608337 3.757801 10.635294 9.969836 30 C 10.404502 9.847243 4.267093 11.722653 11.222527 31 C 11.743349 11.055380 5.695909 13.044608 12.417796 32 H 2.754344 3.851084 4.315782 3.986801 4.823843 33 H 4.126434 4.466837 3.601046 5.450045 5.717759 34 H 2.919292 4.169459 4.689580 4.201335 5.166756 35 H 4.556599 3.809192 4.073367 5.578569 4.969494 36 H 3.370168 2.979752 5.340206 4.156005 3.832149 37 H 4.557652 4.611674 4.328220 5.525439 5.567832 38 H 3.985069 2.873221 4.848952 5.033643 4.185581 39 H 3.354419 1.084369 6.520086 3.870258 2.149716 40 H 2.154407 3.869733 8.647583 1.083831 3.414410 41 H 3.845988 2.167067 8.854263 3.403980 1.084583 42 H 3.330147 4.590090 7.094212 3.965239 5.088830 43 H 7.564173 8.277147 2.219136 8.918216 9.545764 44 H 5.466075 4.603969 7.998625 5.937431 5.133102 45 H 9.244643 9.482103 2.740842 10.616438 10.831158 46 H 7.259841 6.475260 2.664302 8.512429 7.839766 47 H 11.230203 11.089555 4.655918 12.596635 12.471857 48 H 9.682232 8.675626 4.627529 10.901936 10.000011 21 22 23 24 25 21 C 0.000000 22 C 6.848228 0.000000 23 C 4.704478 8.832108 0.000000 24 C 7.845068 2.536735 9.740373 0.000000 25 C 2.088037 7.653763 5.216669 7.994902 0.000000 26 C 8.949031 3.032249 11.055399 1.403379 9.172391 27 C 7.954663 3.766789 9.661024 1.403349 7.748005 28 C 9.991526 4.413524 12.143022 2.424993 10.002691 29 C 9.108270 4.950275 10.882578 2.425502 8.709394 30 C 10.066125 5.213224 12.067963 2.799618 9.794898 31 C 11.299301 6.618358 13.326657 4.228461 10.877970 32 H 4.788315 4.234181 4.852619 5.689075 5.919116 33 H 3.250815 3.777351 6.103148 4.609777 3.888492 34 H 2.647360 4.478322 5.152557 5.953089 4.131813 35 H 6.300888 4.868049 5.723664 4.863141 6.454034 36 H 5.955981 5.802731 4.324602 6.375923 6.410918 37 H 6.870124 4.698436 5.948358 5.377832 7.495986 38 H 3.679088 5.576273 5.082084 5.520641 3.141840 39 H 4.559728 7.204011 3.375615 7.303649 4.111277 40 H 4.618861 8.526978 2.163822 9.959743 5.910095 41 H 5.522816 9.387602 2.146334 9.741615 5.203917 42 H 1.080737 6.910639 4.796550 8.228050 3.147975 43 H 7.579230 1.081143 9.804965 2.945763 8.448112 44 H 3.133161 8.486363 5.762273 8.578166 1.081114 45 H 9.137439 2.742292 11.320778 2.164121 9.585392 46 H 7.288294 4.025773 8.737492 2.147636 6.971017 47 H 10.879668 5.079894 13.144573 3.409954 10.950456 48 H 9.403183 5.891446 11.015706 3.410692 8.773274 26 27 28 29 30 26 C 0.000000 27 C 2.417754 0.000000 28 C 1.385858 2.792151 0.000000 29 C 2.792517 1.386396 2.430265 0.000000 30 C 2.411904 2.411525 1.403121 1.402299 0.000000 31 C 3.717465 3.718002 2.451672 2.452081 1.428844 32 H 6.810837 6.133026 8.076721 7.511418 8.385897 33 H 5.720053 4.871808 6.807288 6.109347 6.977105 34 H 7.001640 6.390401 8.217816 7.702053 8.529309 35 H 6.182151 4.665722 7.121190 5.845981 6.979819 36 H 7.658710 6.343863 8.713651 7.577714 8.681209 37 H 6.511951 5.588897 7.611013 6.833515 7.754205 38 H 6.863684 5.135416 7.706294 6.209262 7.424576 39 H 8.698814 6.870909 9.568416 7.934519 9.231723 40 H 11.146173 10.180493 12.370040 11.503589 12.536961 41 H 11.129181 9.356310 12.042637 10.417764 11.722030 42 H 9.267008 8.499533 10.391995 9.711534 10.596618 43 H 2.930786 4.308988 4.262102 5.310519 5.293154 44 H 9.758520 8.180753 10.480689 9.023373 10.146566 45 H 1.085366 3.406520 2.134077 3.877740 3.390590 46 H 3.396060 1.084799 3.876846 2.149948 3.399678 47 H 2.149858 3.877346 1.085229 3.412213 2.159218 48 H 3.877805 2.150761 3.412286 1.085311 2.158316 31 32 33 34 35 31 C 0.000000 32 H 9.784849 0.000000 33 H 8.289877 3.309516 0.000000 34 H 9.891077 2.578182 1.778578 0.000000 35 H 8.219849 3.061836 4.280972 4.721567 0.000000 36 H 9.956630 2.502844 4.741355 4.522995 1.775853 37 H 9.061314 2.485289 4.906854 4.853133 1.774469 38 H 8.588006 4.032545 2.553376 3.472340 3.481884 39 H 10.370788 4.302951 4.502653 4.626430 3.485772 40 H 13.885894 4.520278 6.130619 4.674973 6.459984 41 H 12.851547 5.801364 6.568395 6.170292 5.525600 42 H 11.877988 4.712731 3.646250 2.545901 6.704012 43 H 6.627465 5.173109 4.594410 5.244295 5.930535 44 H 11.135090 6.853115 4.777561 5.183306 7.051731 45 H 4.583553 6.843251 5.944193 7.032124 6.637886 46 H 4.598949 5.560100 4.363218 5.873211 3.828290 47 H 2.672647 8.958248 7.708093 9.067612 8.135264 48 H 2.673301 8.040023 6.588594 8.224584 6.074893 36 37 38 39 40 36 H 0.000000 37 H 1.774681 0.000000 38 H 3.979198 4.818878 0.000000 39 H 3.120580 4.662668 2.402102 0.000000 40 H 4.970943 6.186771 6.010226 4.954009 0.000000 41 H 4.497026 6.267050 4.739477 2.502214 4.302518 42 H 6.187366 7.005363 4.502206 5.227770 4.214582 43 H 6.848921 5.675466 6.553561 8.259113 9.371941 44 H 7.087362 8.243436 3.661315 4.468467 6.698879 45 H 7.964786 6.707236 7.404987 9.219848 11.205894 46 H 5.519736 4.994546 4.205998 5.840882 9.403355 47 H 9.697286 8.516855 8.744988 10.631833 13.286702 48 H 7.827548 7.257505 6.287951 7.896538 11.826753 41 42 43 44 45 41 H 0.000000 42 H 5.992267 0.000000 43 H 10.430719 7.575842 0.000000 44 H 5.407049 4.164879 9.283372 0.000000 45 H 11.587044 9.334456 2.288091 10.253772 0.000000 46 H 8.325467 7.896748 4.773484 7.375063 4.298061 47 H 13.100563 11.235430 4.720862 11.437739 2.460788 48 H 10.341782 10.096599 6.329711 8.966055 4.962995 46 47 48 46 H 0.000000 47 H 4.962059 0.000000 48 H 2.486072 4.306380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866363 0.0629472 0.0602554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2415657291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1872386426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000486 0.000127 -0.002163 Rot= 1.000000 -0.000075 0.000071 -0.000015 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3488 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2449 945. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935283 A.U. after 9 cycles NFock= 9 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 -0.000027425 -0.000001922 -0.000048665 2 9 0.000138517 0.000123716 0.000028936 3 9 0.000071736 0.000024903 0.000032759 4 8 -0.000018154 0.000343964 0.000044113 5 7 0.000020079 -0.000072142 0.000075285 6 7 -0.000024535 -0.000136649 0.000140351 7 7 -0.000095603 -0.000045430 0.000002262 8 7 0.000322950 -0.000243501 -0.000066738 9 7 -0.000101963 -0.000027932 0.000017676 10 6 0.000005980 -0.000052188 0.000077732 11 6 0.000019156 0.000095773 -0.000138623 12 6 -0.000172777 0.000020070 -0.000022032 13 6 -0.000045823 -0.000003438 -0.000010324 14 6 -0.000009008 -0.000083114 -0.000069807 15 6 -0.000012260 0.000108696 0.000027808 16 6 0.000004909 0.000004611 0.000018417 17 6 -0.000016080 0.000042307 0.000005958 18 6 -0.000056821 0.000074224 0.000015089 19 6 0.000058078 0.000016301 0.000002319 20 6 -0.000004968 -0.000026431 0.000038657 21 6 -0.000068350 -0.000109239 0.000233615 22 6 0.000089165 -0.000006663 0.000004240 23 6 -0.000099389 -0.000027965 -0.000089980 24 6 0.000076260 -0.000046812 0.000017625 25 6 0.000033934 0.000287086 -0.000289647 26 6 0.000018120 0.000047682 -0.000064772 27 6 0.000007198 0.000033496 -0.000084453 28 6 -0.000115878 -0.000032052 0.000017470 29 6 -0.000006051 -0.000046481 0.000116654 30 6 -0.000006030 0.000022312 -0.000080996 31 6 0.000147366 0.000038952 -0.000010355 32 1 -0.000001045 -0.000034946 0.000025035 33 1 0.000026832 -0.000044785 0.000027545 34 1 -0.000105952 -0.000091736 0.000040122 35 1 -0.000000871 0.000013402 0.000033022 36 1 0.000012596 -0.000016615 -0.000002164 37 1 0.000007522 -0.000003727 -0.000018810 38 1 -0.000078489 -0.000139661 -0.000080705 39 1 0.000014369 -0.000004111 0.000022501 40 1 -0.000000800 -0.000001561 -0.000003827 41 1 -0.000009658 0.000001411 0.000004168 42 1 -0.000027839 -0.000025405 0.000028603 43 1 0.000025027 -0.000003701 -0.000011423 44 1 0.000002072 0.000032695 -0.000031466 45 1 -0.000010372 -0.000012980 0.000035288 46 1 -0.000018964 -0.000008421 0.000017210 47 1 0.000023065 0.000005970 -0.000005881 48 1 0.000010176 0.000012037 -0.000019791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343964 RMS 0.000080771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401380 RMS 0.000077129 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= -5.15D-06 DEPred=-1.24D-05 R= 4.17D-01 Trust test= 4.17D-01 RLast= 4.62D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00258 0.00378 0.00566 0.00697 0.00733 Eigenvalues --- 0.01024 0.01188 0.01284 0.01472 0.01683 Eigenvalues --- 0.01694 0.01705 0.01759 0.01800 0.01817 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02170 0.02178 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02344 0.02392 0.02478 Eigenvalues --- 0.02505 0.02564 0.02610 0.03919 0.04804 Eigenvalues --- 0.04920 0.05465 0.05507 0.05635 0.05683 Eigenvalues --- 0.05944 0.06393 0.07421 0.09125 0.12604 Eigenvalues --- 0.14597 0.15625 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16009 0.16035 0.16802 Eigenvalues --- 0.17079 0.18438 0.20039 0.21897 0.22287 Eigenvalues --- 0.22460 0.22585 0.22693 0.23396 0.23648 Eigenvalues --- 0.24041 0.24161 0.24612 0.24738 0.24881 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25317 Eigenvalues --- 0.26395 0.27572 0.28265 0.29230 0.29332 Eigenvalues --- 0.29796 0.32118 0.32942 0.33927 0.34282 Eigenvalues --- 0.34440 0.34453 0.34499 0.34791 0.35261 Eigenvalues --- 0.35290 0.35345 0.35350 0.35423 0.35443 Eigenvalues --- 0.35543 0.35714 0.35873 0.35882 0.35985 Eigenvalues --- 0.36750 0.39469 0.40858 0.41509 0.42254 Eigenvalues --- 0.42763 0.43070 0.43806 0.44976 0.45424 Eigenvalues --- 0.46364 0.46633 0.47034 0.47383 0.47519 Eigenvalues --- 0.47680 0.47896 0.48040 0.49014 0.51943 Eigenvalues --- 0.52545 0.52832 0.54989 0.56152 0.59692 Eigenvalues --- 0.61224 0.65063 1.25758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.60404992D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57555 -0.02602 -0.03547 0.20637 0.27957 Iteration 1 RMS(Cart)= 0.00609458 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00001 0.00167 -0.00162 0.00005 3.30680 R2 3.23704 0.00008 0.00141 -0.00134 0.00007 3.23711 R3 2.55906 0.00005 0.00151 -0.00147 0.00005 2.55911 R4 2.53641 -0.00008 -0.00199 0.00192 -0.00007 2.53634 R5 2.66160 0.00005 -0.00194 0.00194 -0.00000 2.66160 R6 1.84537 -0.00011 -0.00016 0.00012 -0.00004 1.84533 R7 2.55226 0.00017 -0.00012 0.00021 0.00009 2.55236 R8 2.72970 -0.00023 -0.00118 0.00104 -0.00014 2.72956 R9 2.53463 -0.00011 0.00123 -0.00126 -0.00003 2.53460 R10 2.45112 -0.00010 -0.00154 0.00149 -0.00006 2.45107 R11 2.59957 -0.00003 -0.00058 0.00059 0.00001 2.59958 R12 2.50135 -0.00007 0.00021 -0.00024 -0.00003 2.50132 R13 2.50096 0.00005 -0.00175 0.00177 0.00002 2.50097 R14 2.55773 0.00005 -0.00060 0.00063 0.00003 2.55776 R15 2.19850 -0.00010 -0.00036 0.00034 -0.00002 2.19848 R16 2.94161 0.00001 0.00073 -0.00063 0.00010 2.94171 R17 2.92890 -0.00021 -0.00024 0.00010 -0.00014 2.92875 R18 2.89474 -0.00014 -0.00012 0.00004 -0.00008 2.89466 R19 2.89045 0.00010 0.00009 -0.00001 0.00009 2.89054 R20 2.83929 0.00006 -0.00038 0.00042 0.00004 2.83934 R21 2.06908 0.00003 0.00064 -0.00063 0.00001 2.06909 R22 2.06456 0.00002 0.00018 -0.00017 0.00001 2.06457 R23 2.05755 0.00010 0.00012 -0.00007 0.00005 2.05760 R24 2.63654 -0.00018 -0.00066 0.00056 -0.00010 2.63645 R25 2.63789 -0.00005 -0.00008 0.00009 0.00001 2.63790 R26 2.06167 -0.00002 -0.00016 0.00014 -0.00001 2.06165 R27 2.06591 -0.00001 0.00005 -0.00006 -0.00001 2.06590 R28 2.06569 0.00000 0.00003 -0.00003 -0.00000 2.06569 R29 2.61874 -0.00003 -0.00033 0.00030 -0.00003 2.61871 R30 2.63022 0.00002 -0.00041 0.00041 -0.00000 2.63022 R31 2.04916 -0.00001 0.00015 -0.00015 -0.00000 2.04916 R32 2.59515 -0.00004 -0.00021 0.00019 -0.00003 2.59513 R33 2.77360 0.00003 0.00004 -0.00001 0.00003 2.77363 R34 2.62429 0.00005 0.00034 -0.00030 0.00004 2.62433 R35 2.04814 -0.00000 -0.00004 0.00004 0.00000 2.04815 R36 2.62278 0.00001 0.00024 -0.00021 0.00003 2.62280 R37 2.04957 0.00000 0.00003 -0.00002 0.00001 2.04957 R38 2.04230 0.00004 0.00014 -0.00012 0.00003 2.04232 R39 2.04306 0.00001 -0.00007 0.00008 0.00001 2.04308 R40 2.65200 -0.00005 -0.00077 0.00075 -0.00002 2.65198 R41 2.65194 0.00002 -0.00020 0.00026 0.00005 2.65200 R42 2.04301 0.00005 -0.00004 0.00007 0.00003 2.04304 R43 2.61889 -0.00005 -0.00011 0.00008 -0.00003 2.61886 R44 2.05104 0.00004 0.00038 -0.00036 0.00002 2.05107 R45 2.61991 -0.00002 -0.00012 0.00009 -0.00003 2.61988 R46 2.04997 0.00001 0.00020 -0.00021 -0.00001 2.04997 R47 2.65151 0.00001 -0.00035 0.00038 0.00003 2.65154 R48 2.05079 0.00002 0.00014 -0.00013 0.00001 2.05080 R49 2.64996 -0.00003 -0.00034 0.00033 -0.00000 2.64996 R50 2.05094 0.00002 0.00017 -0.00015 0.00002 2.05096 R51 2.70012 0.00004 0.00053 -0.00053 0.00000 2.70013 A1 1.56134 0.00004 -0.00085 0.00089 0.00004 1.56138 A2 1.86033 0.00002 0.00114 -0.00102 0.00012 1.86045 A3 2.09100 -0.00024 -0.00067 0.00050 -0.00018 2.09083 A4 1.91232 0.00008 -0.00053 0.00058 0.00005 1.91237 A5 2.26735 0.00016 0.00113 -0.00101 0.00013 2.26747 A6 1.95568 0.00011 0.00110 -0.00100 0.00010 1.95578 A7 1.79009 0.00013 -0.00007 0.00026 0.00020 1.79028 A8 1.78926 0.00035 0.00045 -0.00006 0.00040 1.78965 A9 1.87901 0.00004 0.00059 -0.00031 0.00028 1.87929 A10 1.90056 0.00003 -0.00021 0.00030 0.00009 1.90065 A11 1.93594 0.00002 0.00006 0.00006 0.00013 1.93606 A12 1.92240 -0.00003 0.00012 -0.00024 -0.00012 1.92228 A13 1.90855 0.00008 -0.00182 0.00183 0.00001 1.90856 A14 1.91709 -0.00013 0.00125 -0.00162 -0.00037 1.91672 A15 1.94025 0.00007 -0.00086 0.00098 0.00012 1.94037 A16 1.94548 -0.00005 -0.00064 0.00063 -0.00001 1.94547 A17 1.85751 -0.00000 -0.00033 0.00029 -0.00004 1.85747 A18 1.92550 0.00001 -0.00023 0.00028 0.00005 1.92555 A19 1.90835 -0.00001 0.00166 -0.00166 -0.00000 1.90834 A20 1.88440 -0.00001 0.00050 -0.00063 -0.00012 1.88427 A21 1.91806 -0.00024 0.00043 -0.00065 -0.00021 1.91785 A22 1.90198 -0.00000 0.00018 -0.00032 -0.00014 1.90185 A23 1.88288 0.00019 0.00100 -0.00069 0.00031 1.88320 A24 1.89815 0.00006 -0.00192 0.00188 -0.00004 1.89811 A25 1.95541 -0.00000 -0.00001 0.00000 -0.00000 1.95541 A26 1.90672 -0.00001 0.00034 -0.00026 0.00008 1.90680 A27 2.14364 -0.00040 0.00105 -0.00137 -0.00032 2.14332 A28 2.10521 0.00030 -0.00101 0.00125 0.00024 2.10545 A29 2.03430 0.00010 -0.00003 0.00010 0.00007 2.03437 A30 1.92211 -0.00005 -0.00246 0.00237 -0.00009 1.92202 A31 1.92851 0.00003 0.00020 -0.00015 0.00005 1.92857 A32 1.92303 0.00003 0.00051 -0.00048 0.00002 1.92306 A33 1.89870 0.00001 0.00077 -0.00074 0.00003 1.89873 A34 1.89667 0.00000 0.00048 -0.00048 -0.00001 1.89667 A35 1.89415 -0.00002 0.00056 -0.00056 -0.00001 1.89414 A36 1.98389 -0.00007 -0.00013 0.00003 -0.00009 1.98380 A37 2.12083 0.00009 0.00077 -0.00069 0.00009 2.12092 A38 2.17839 -0.00001 -0.00069 0.00069 0.00001 2.17840 A39 2.08204 -0.00019 -0.00006 -0.00010 -0.00016 2.08187 A40 2.04544 0.00020 -0.00003 0.00019 0.00016 2.04560 A41 2.15568 -0.00001 0.00010 -0.00010 -0.00000 2.15568 A42 2.13215 -0.00007 -0.00015 0.00009 -0.00006 2.13209 A43 2.05705 0.00001 -0.00229 0.00224 -0.00004 2.05701 A44 2.09397 0.00006 0.00244 -0.00234 0.00010 2.09407 A45 2.00208 -0.00001 -0.00047 0.00046 -0.00001 2.00206 A46 2.07409 -0.00001 -0.00101 0.00102 0.00002 2.07410 A47 2.20691 0.00002 0.00147 -0.00147 0.00000 2.20691 A48 2.04868 -0.00002 0.00051 -0.00052 -0.00001 2.04867 A49 2.11157 0.00001 0.00037 -0.00035 0.00002 2.11159 A50 2.12294 0.00000 -0.00087 0.00086 -0.00001 2.12292 A51 2.06669 0.00000 0.00069 -0.00067 0.00002 2.06671 A52 2.12255 0.00001 0.00070 -0.00068 0.00002 2.12257 A53 2.09394 -0.00001 -0.00139 0.00135 -0.00004 2.09390 A54 1.92777 -0.00025 0.00014 -0.00041 -0.00027 1.92751 A55 2.14074 0.00013 -0.00028 0.00038 0.00010 2.14084 A56 2.21465 0.00012 0.00015 0.00002 0.00017 2.21481 A57 1.92177 -0.00006 0.00034 -0.00038 -0.00004 1.92174 A58 2.10942 0.00005 0.00082 -0.00075 0.00008 2.10950 A59 2.25191 0.00001 -0.00117 0.00113 -0.00004 2.25188 A60 2.06895 -0.00000 0.00045 -0.00044 0.00000 2.06895 A61 2.08538 0.00002 0.00066 -0.00065 0.00001 2.08539 A62 2.12886 -0.00002 -0.00111 0.00109 -0.00002 2.12884 A63 2.12502 -0.00000 0.00080 -0.00084 -0.00004 2.12498 A64 2.08207 -0.00000 -0.00106 0.00107 0.00001 2.08208 A65 2.07609 0.00001 0.00025 -0.00023 0.00003 2.07612 A66 2.00510 -0.00031 0.00000 -0.00037 -0.00037 2.00473 A67 2.12195 0.00015 0.00019 -0.00002 0.00017 2.12212 A68 2.15611 0.00016 -0.00019 0.00039 0.00020 2.15631 A69 2.10799 -0.00000 -0.00006 0.00005 -0.00002 2.10798 A70 2.09924 -0.00001 -0.00065 0.00064 -0.00001 2.09922 A71 2.07588 0.00001 0.00071 -0.00068 0.00003 2.07591 A72 2.10809 -0.00003 -0.00082 0.00078 -0.00003 2.10806 A73 2.07321 -0.00001 -0.00147 0.00144 -0.00003 2.07319 A74 2.10187 0.00004 0.00229 -0.00223 0.00006 2.10193 A75 2.08947 0.00003 0.00058 -0.00057 0.00002 2.08949 A76 2.10193 0.00000 0.00093 -0.00092 0.00001 2.10194 A77 2.09176 -0.00003 -0.00151 0.00149 -0.00003 2.09173 A78 2.08929 0.00003 0.00120 -0.00118 0.00002 2.08931 A79 2.10251 -0.00001 0.00032 -0.00032 0.00000 2.10252 A80 2.09138 -0.00003 -0.00152 0.00150 -0.00003 2.09136 A81 2.09539 -0.00004 -0.00116 0.00115 -0.00001 2.09538 A82 2.09310 0.00001 0.00019 -0.00020 -0.00001 2.09310 A83 2.09468 0.00003 0.00097 -0.00095 0.00002 2.09470 A84 3.14058 0.00006 0.00013 0.00045 0.00057 3.14115 A85 3.14093 0.00001 -0.00010 0.00020 0.00011 3.14104 D1 0.00476 0.00002 -0.00012 0.00028 0.00016 0.00492 D2 -3.12431 0.00000 0.00289 -0.00297 -0.00009 -3.12439 D3 -0.00453 -0.00000 0.00036 -0.00035 0.00000 -0.00453 D4 3.12502 0.00000 -0.00007 0.00010 0.00003 3.12505 D5 -2.84611 -0.00004 0.00347 -0.00423 -0.00076 -2.84687 D6 -0.76210 -0.00004 0.00384 -0.00453 -0.00069 -0.76279 D7 1.34959 -0.00017 0.00529 -0.00631 -0.00102 1.34857 D8 3.00259 0.00004 -0.00016 0.00027 0.00010 3.00269 D9 0.01396 0.00002 0.00016 -0.00005 0.00012 0.01407 D10 -1.01643 0.00002 -0.00269 0.00264 -0.00005 -1.01647 D11 1.06194 -0.00005 -0.00466 0.00435 -0.00031 1.06163 D12 3.13021 0.00004 -0.00358 0.00347 -0.00011 3.13010 D13 1.93689 0.00002 -0.00331 0.00323 -0.00008 1.93681 D14 -2.26793 -0.00005 -0.00528 0.00494 -0.00034 -2.26827 D15 -0.19966 0.00004 -0.00420 0.00406 -0.00014 -0.19980 D16 -0.02144 -0.00001 -0.00009 0.00004 -0.00005 -0.02149 D17 3.12815 -0.00002 -0.00221 0.00209 -0.00012 3.12803 D18 -2.98981 0.00002 0.00051 -0.00051 0.00000 -2.98981 D19 0.15978 0.00001 -0.00160 0.00154 -0.00007 0.15971 D20 -0.00352 -0.00003 -0.00016 -0.00012 -0.00028 -0.00380 D21 3.12506 -0.00001 -0.00326 0.00325 -0.00002 3.12504 D22 -0.00011 0.00002 0.00045 -0.00016 0.00029 0.00018 D23 -3.12688 0.00001 0.00077 -0.00067 0.00011 -3.12678 D24 -0.00239 -0.00002 -0.00021 0.00006 -0.00015 -0.00253 D25 3.13166 -0.00001 -0.00053 0.00050 -0.00003 3.13164 D26 0.01843 0.00000 -0.00003 -0.00000 -0.00003 0.01840 D27 -3.13158 0.00001 0.00220 -0.00216 0.00004 -3.13154 D28 -0.00990 0.00001 0.00015 -0.00004 0.00011 -0.00978 D29 3.13940 -0.00000 0.00047 -0.00048 -0.00001 3.13940 D30 -0.93070 0.00000 0.00549 -0.00438 0.00111 -0.92959 D31 1.22546 0.00002 0.00411 -0.00285 0.00125 1.22671 D32 -3.00720 -0.00002 0.00417 -0.00309 0.00107 -3.00613 D33 -3.00074 -0.00004 0.00532 -0.00442 0.00091 -2.99984 D34 -0.84459 -0.00002 0.00394 -0.00289 0.00105 -0.84354 D35 1.20594 -0.00006 0.00400 -0.00313 0.00087 1.20681 D36 1.17411 0.00010 0.00487 -0.00344 0.00143 1.17555 D37 -2.95292 0.00012 0.00348 -0.00191 0.00157 -2.95134 D38 -0.90239 0.00008 0.00354 -0.00215 0.00140 -0.90100 D39 1.24558 -0.00018 -0.00479 -0.00245 -0.00724 1.23834 D40 -0.83513 -0.00007 -0.00411 -0.00282 -0.00692 -0.84205 D41 -2.94462 -0.00010 -0.00324 -0.00376 -0.00700 -2.95161 D42 -2.98081 -0.00014 -0.00412 -0.00280 -0.00692 -2.98773 D43 1.22166 -0.00003 -0.00344 -0.00316 -0.00660 1.21506 D44 -0.88783 -0.00006 -0.00257 -0.00410 -0.00668 -0.89450 D45 -0.87762 -0.00015 -0.00552 -0.00171 -0.00722 -0.88484 D46 -2.95833 -0.00004 -0.00483 -0.00207 -0.00690 -2.96523 D47 1.21537 -0.00007 -0.00397 -0.00301 -0.00698 1.20839 D48 -3.05533 0.00013 -0.00166 0.00614 0.00448 -3.05084 D49 0.07674 0.00010 0.00110 0.00294 0.00404 0.08078 D50 1.15814 0.00002 -0.00128 0.00534 0.00406 1.16220 D51 -1.99298 -0.00000 0.00148 0.00214 0.00362 -1.98937 D52 -0.95342 0.00010 -0.00105 0.00549 0.00443 -0.94898 D53 2.17865 0.00007 0.00170 0.00229 0.00399 2.18264 D54 1.11625 -0.00001 0.00128 -0.00123 0.00005 1.11629 D55 -0.98185 -0.00001 0.00178 -0.00174 0.00004 -0.98181 D56 -3.07486 -0.00003 0.00063 -0.00064 -0.00000 -3.07486 D57 -1.05127 0.00000 0.00288 -0.00294 -0.00006 -1.05133 D58 3.13382 0.00000 0.00338 -0.00345 -0.00006 3.13375 D59 1.04080 -0.00001 0.00224 -0.00234 -0.00011 1.04070 D60 -3.12116 0.00002 0.00138 -0.00132 0.00007 -3.12110 D61 1.06393 0.00001 0.00188 -0.00183 0.00006 1.06399 D62 -1.02909 0.00000 0.00074 -0.00072 0.00002 -1.02907 D63 1.88642 -0.00004 0.00188 -0.00216 -0.00028 1.88614 D64 -1.24119 -0.00006 0.00523 -0.00579 -0.00056 -1.24175 D65 -2.23226 0.00001 0.00015 -0.00025 -0.00010 -2.23236 D66 0.92331 -0.00001 0.00350 -0.00388 -0.00038 0.92293 D67 -0.14779 -0.00000 0.00234 -0.00249 -0.00015 -0.14794 D68 3.00778 -0.00002 0.00569 -0.00612 -0.00043 3.00735 D69 -0.00575 0.00005 0.00130 -0.00089 0.00040 -0.00535 D70 3.12763 -0.00000 0.00212 -0.00220 -0.00008 3.12754 D71 -3.13817 0.00008 -0.00135 0.00218 0.00083 -3.13735 D72 -0.00480 0.00003 -0.00053 0.00088 0.00034 -0.00446 D73 -3.12970 -0.00001 -0.00235 0.00233 -0.00002 -3.12972 D74 0.01842 0.00001 -0.00266 0.00282 0.00015 0.01857 D75 0.00294 -0.00004 0.00025 -0.00069 -0.00044 0.00250 D76 -3.13212 -0.00002 -0.00007 -0.00020 -0.00027 -3.13239 D77 3.13649 -0.00005 0.00116 -0.00167 -0.00051 3.13598 D78 -0.00254 -0.00004 0.00102 -0.00142 -0.00040 -0.00294 D79 0.00296 -0.00000 0.00036 -0.00039 -0.00004 0.00292 D80 -3.13607 0.00001 0.00022 -0.00014 0.00008 -3.13600 D81 0.00057 0.00002 0.00019 0.00005 0.00024 0.00081 D82 -3.14109 0.00001 -0.00045 0.00058 0.00013 -3.14095 D83 3.13550 0.00000 0.00049 -0.00043 0.00006 3.13556 D84 -0.00615 -0.00001 -0.00014 0.00010 -0.00005 -0.00620 D85 0.00368 -0.00001 -0.00053 0.00037 -0.00016 0.00351 D86 -3.12461 -0.00002 -0.00008 -0.00011 -0.00020 -3.12481 D87 3.12913 0.00001 -0.00091 0.00094 0.00004 3.12917 D88 0.00084 0.00000 -0.00046 0.00046 0.00001 0.00084 D89 -2.95687 -0.00001 0.00121 -0.00129 -0.00007 -2.95694 D90 0.18665 0.00000 0.00199 -0.00192 0.00006 0.18672 D91 0.20146 -0.00003 0.00159 -0.00188 -0.00028 0.20118 D92 -2.93820 -0.00002 0.00237 -0.00252 -0.00015 -2.93835 D93 -3.14126 0.00001 -0.00008 0.00018 0.00010 -3.14116 D94 0.00090 -0.00002 0.00012 -0.00031 -0.00019 0.00071 D95 -0.00225 -0.00000 0.00007 -0.00008 -0.00002 -0.00226 D96 3.13991 -0.00003 0.00026 -0.00056 -0.00031 3.13961 D97 3.13957 -0.00002 -0.00018 -0.00002 -0.00020 3.13938 D98 -0.00259 0.00001 -0.00038 0.00047 0.00009 -0.00249 D99 -0.00195 -0.00001 0.00044 -0.00054 -0.00010 -0.00205 D100 3.13907 0.00002 0.00025 -0.00005 0.00020 3.13927 D101 -3.13082 0.00000 0.00106 -0.00097 0.00009 -3.13073 D102 0.02438 0.00000 0.00170 -0.00163 0.00007 0.02445 D103 0.00885 -0.00000 0.00028 -0.00033 -0.00005 0.00880 D104 -3.11913 -0.00001 0.00093 -0.00099 -0.00007 -3.11920 D105 3.13258 -0.00001 -0.00117 0.00108 -0.00009 3.13249 D106 -0.00551 -0.00000 -0.00141 0.00133 -0.00008 -0.00559 D107 -0.00714 0.00000 -0.00042 0.00046 0.00004 -0.00710 D108 3.13796 0.00000 -0.00066 0.00071 0.00005 3.13801 D109 -0.00460 0.00000 0.00013 -0.00010 0.00003 -0.00458 D110 -3.13940 -0.00000 0.00014 -0.00016 -0.00002 -3.13942 D111 3.12356 0.00000 -0.00052 0.00057 0.00005 3.12361 D112 -0.01124 0.00000 -0.00050 0.00051 0.00001 -0.01123 D113 0.00122 -0.00000 0.00015 -0.00017 -0.00002 0.00120 D114 -3.13825 0.00000 0.00011 -0.00010 0.00002 -3.13823 D115 3.13925 -0.00000 0.00038 -0.00041 -0.00003 3.13922 D116 -0.00022 0.00000 0.00035 -0.00034 0.00001 -0.00021 D117 -0.00146 -0.00000 -0.00040 0.00040 -0.00000 -0.00147 D118 -3.14005 -0.00000 -0.00042 0.00037 -0.00005 -3.14010 D119 3.13338 0.00000 -0.00041 0.00045 0.00004 3.13341 D120 -0.00521 0.00000 -0.00043 0.00042 -0.00001 -0.00522 D121 0.00314 -0.00000 0.00027 -0.00026 0.00000 0.00315 D122 -3.14146 0.00000 0.00029 -0.00023 0.00005 -3.14141 D123 -3.14056 -0.00000 0.00030 -0.00034 -0.00004 -3.14060 D124 -0.00198 0.00000 0.00032 -0.00031 0.00001 -0.00196 Item Value Threshold Converged? Maximum Force 0.000401 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.045144 0.000006 NO RMS Displacement 0.006097 0.000004 NO Predicted change in Energy=-5.947731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757969 -1.651158 2.625844 2 9 0 -3.561764 -0.991544 1.760715 3 9 0 -6.957166 -0.899613 -1.467540 4 8 0 -0.769807 0.262334 -1.212235 5 7 0 -2.122920 1.985883 0.756083 6 7 0 1.552144 -1.073342 0.259038 7 7 0 -1.838347 2.694185 -0.358180 8 7 0 -3.710692 3.486142 0.620413 9 7 0 8.600652 0.959004 -1.736311 10 6 0 -1.495505 -0.221733 -0.106432 11 6 0 -0.876087 -1.589876 0.303172 12 6 0 -1.369238 0.791598 1.059409 13 6 0 -2.971538 -0.419766 -0.464879 14 6 0 -0.805975 -2.544094 -0.890247 15 6 0 0.485957 -1.416213 0.913270 16 6 0 -3.934416 -0.789666 0.474524 17 6 0 -3.418817 -0.221405 -1.772231 18 6 0 2.651414 -0.971309 1.079752 19 6 0 -5.275861 -0.957136 0.169870 20 6 0 -4.754613 -0.378852 -2.130156 21 6 0 -3.246192 2.459906 1.315122 22 6 0 2.407665 -1.247281 2.402752 23 6 0 -5.663196 -0.744338 -1.146672 24 6 0 3.937063 -0.572395 0.494744 25 6 0 -2.819174 3.582304 -0.393459 26 6 0 5.136235 -0.658263 1.218659 27 6 0 3.971774 -0.089476 -0.822470 28 6 0 6.337267 -0.263977 0.650669 29 6 0 5.167554 0.306010 -1.401910 30 6 0 6.357933 0.222031 -0.665446 31 6 0 7.594030 0.628054 -1.256047 32 1 0 -1.536831 -2.012586 1.067093 33 1 0 -0.316573 1.057384 1.181320 34 1 0 -1.747877 0.385837 1.996190 35 1 0 -0.133854 -2.144731 -1.651164 36 1 0 -1.797090 -2.678719 -1.331508 37 1 0 -0.432381 -3.520513 -0.570976 38 1 0 -0.976042 1.213941 -1.286253 39 1 0 -2.686409 0.058158 -2.521414 40 1 0 -5.990391 -1.240666 0.933905 41 1 0 -5.092400 -0.223006 -3.148951 42 1 0 -3.673898 2.037476 2.213255 43 1 0 3.091203 -1.224262 3.240087 44 1 0 -2.882722 4.325040 -1.176498 45 1 0 5.137220 -1.048093 2.231614 46 1 0 3.043704 -0.027415 -1.380696 47 1 0 7.261594 -0.334676 1.214903 48 1 0 5.187995 0.681636 -2.419953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454619 0.000000 3 F 8.766066 4.686026 0.000000 4 O 4.552625 4.266810 6.300691 0.000000 5 N 5.002358 3.456100 6.053142 2.945472 0.000000 6 N 2.562490 5.330458 8.684447 3.056163 4.807495 7 N 5.875990 4.587426 6.352036 2.790176 1.350650 8 N 7.098065 4.623001 5.842431 4.732899 2.188654 9 N 9.346069 12.804616 15.670749 9.410925 11.057192 10 C 3.819257 2.889338 5.669381 1.408460 2.451764 11 C 2.840545 3.113727 6.371138 2.395503 3.813892 12 C 3.598024 2.911802 6.361651 2.408278 1.444424 13 C 4.997810 2.372460 4.137731 2.423102 2.828082 14 C 3.950461 4.127031 6.393335 2.825071 4.996542 15 C 1.749885 4.157229 7.831680 2.985336 4.290128 16 C 5.233433 1.354220 3.594540 3.737193 3.326329 17 C 6.231596 3.618737 3.615621 2.750428 3.597755 18 C 2.537268 6.250416 9.940757 4.298818 5.625301 19 C 6.551379 2.338825 2.347596 4.868454 4.352705 20 C 7.390998 4.115478 2.358281 4.139128 4.565978 21 C 5.886607 3.494374 5.727208 4.165253 1.341255 22 C 1.713004 6.009301 10.139038 5.044145 5.804400 23 C 7.502369 3.595834 1.342172 4.996292 4.858820 24 C 3.976425 7.616480 11.074378 5.075941 6.583044 25 C 7.021486 5.109989 6.193884 3.986539 2.086810 26 C 4.704808 8.721243 12.390491 6.452757 7.739561 27 C 4.965708 8.015034 10.977894 4.770564 6.629044 28 C 6.078993 9.987611 13.477121 7.365998 8.754870 29 C 6.284723 9.374798 12.184690 5.940550 7.786521 30 C 6.760253 10.283940 13.386311 7.148796 8.778199 31 C 8.185085 11.669434 14.632696 8.371944 10.015561 32 H 2.797578 2.371496 6.086304 3.310426 4.053144 33 H 3.252305 3.881374 7.412407 2.562544 2.075048 34 H 3.290148 2.289719 6.386431 3.356466 2.058803 35 H 4.396790 4.972055 6.938416 2.528054 5.178145 36 H 4.821290 3.939858 5.459863 3.117584 5.120811 37 H 3.889868 4.650324 7.088425 3.851623 5.910956 38 H 5.149765 4.564443 6.346166 0.976507 2.466244 39 H 6.424933 4.494970 4.501926 2.330022 3.843908 40 H 6.969327 2.577578 2.611113 5.841184 5.039799 41 H 8.343541 5.199838 2.600440 4.761432 5.380175 42 H 5.780804 3.064691 5.740610 4.828960 2.128744 43 H 2.450207 6.819433 11.101210 6.077872 6.607751 44 H 7.964130 6.111823 6.631953 4.579439 3.127910 45 H 4.438125 8.711904 12.648319 6.962061 8.005738 46 H 4.890141 7.377684 10.039207 3.828211 5.942490 47 H 6.783880 10.857001 14.480601 8.411351 9.678048 48 H 7.108243 9.840518 12.284640 6.093423 8.076988 6 7 8 9 10 6 N 0.000000 7 N 5.105943 0.000000 8 N 6.972584 2.256217 0.000000 9 N 7.602191 10.671588 12.787093 0.000000 10 C 3.185431 2.946776 4.379919 10.294806 0.000000 11 C 2.482954 4.440327 5.822507 10.023216 1.556686 12 C 3.557116 2.418566 3.596622 10.355809 1.549828 13 C 4.627625 3.315448 4.120719 11.723187 1.531788 14 C 3.007439 5.365487 6.861721 10.073339 2.546209 15 C 1.297049 4.890229 6.459931 8.860598 2.528392 16 C 5.498113 4.150194 4.284142 12.848096 2.570670 17 C 5.437123 3.605286 4.422199 12.077346 2.544409 18 C 1.375637 5.971721 7.781790 6.859282 4.377880 19 C 6.829576 5.042567 4.732385 14.137281 3.861121 20 C 6.779805 4.592174 4.857322 13.427884 3.839522 21 C 6.051710 2.199284 1.323458 12.325244 3.503842 22 C 2.314667 6.417672 7.938282 7.768695 4.752104 23 C 7.358355 5.203328 4.983154 14.377287 4.327223 24 C 2.448335 6.689797 8.658849 5.391832 5.476967 25 C 6.419441 1.323640 1.353509 11.793955 4.037967 26 C 3.733480 7.897476 9.787855 4.832141 6.776902 27 C 2.827058 6.459245 8.595768 4.833314 5.515554 28 C 4.868865 8.752666 10.725007 3.509453 7.869390 29 C 4.211003 7.474985 9.645013 3.510611 6.808313 30 C 5.062437 8.566503 10.662320 2.592232 7.885805 31 C 6.457137 9.697670 11.810440 1.163387 9.201271 32 H 3.328198 4.927068 5.929688 10.929683 2.141500 33 H 2.980387 2.713849 4.211119 9.382918 2.164330 34 H 4.004627 3.298441 3.918839 11.015994 2.203146 35 H 2.763935 5.290766 7.047025 9.269952 2.817484 36 H 4.040351 5.460509 6.743692 11.023154 2.761983 37 H 3.258206 6.375303 7.826873 10.149865 3.496853 38 H 3.743169 1.948336 4.034425 9.590652 1.929502 39 H 5.193895 3.513891 4.761440 11.350139 2.707163 40 H 7.574515 5.864470 5.257188 14.995571 4.724884 41 H 7.515811 5.185293 5.465803 13.816380 4.711112 42 H 6.388089 3.226886 2.153400 12.939349 3.902611 43 H 3.358293 7.252738 8.678500 7.738553 5.765600 44 H 7.132414 2.102392 2.148993 11.979627 4.872633 45 H 4.092000 8.328879 10.071783 5.636331 7.081128 46 H 2.451008 5.682171 7.872190 5.655011 4.718678 47 H 5.835848 9.718926 11.633706 3.489462 8.856944 48 H 4.845240 7.594126 9.813037 3.491494 7.130051 11 12 13 14 15 11 C 0.000000 12 C 2.546863 0.000000 13 C 2.519915 2.521551 0.000000 14 C 1.529606 3.904518 3.063228 0.000000 15 C 1.502512 2.887478 3.853112 2.488750 0.000000 16 C 3.165924 3.069629 1.395148 3.837676 4.486062 17 C 3.556049 3.639387 1.395914 3.605513 4.887406 18 C 3.664555 4.390205 5.857275 4.278795 2.216948 19 C 4.447037 4.371619 2.449811 4.860263 5.827687 20 C 4.736098 4.796253 2.440119 4.670909 6.148344 21 C 4.800227 2.524203 3.396520 5.988182 5.395806 22 C 3.912625 4.497398 6.151740 4.780486 2.437223 23 C 5.072809 5.065961 2.795570 5.186277 6.519728 24 C 4.923249 5.507827 6.976599 5.319982 3.577335 25 C 5.568871 3.464272 4.005606 6.467806 6.133237 26 C 6.152563 6.666981 8.284151 6.581315 4.721529 27 C 5.198079 5.730983 6.960355 5.371837 4.113872 28 C 7.342428 7.789193 9.376704 7.655016 5.969459 29 C 6.559519 7.001681 8.224937 6.638369 5.499405 30 C 7.520125 7.937803 9.353671 7.682680 6.297324 31 C 8.893439 9.258955 10.646835 8.986458 7.707766 32 H 1.094916 2.809197 2.634842 2.155882 2.114473 33 H 2.844677 1.092524 3.455544 4.183485 2.614304 34 H 2.744042 1.088838 2.864123 4.219383 3.067590 35 H 2.162916 4.182751 3.526362 1.090978 2.737011 36 H 2.169333 4.235876 2.689469 1.093226 3.441694 37 H 2.165264 4.704270 4.009140 1.093115 2.733937 38 H 3.224539 2.415597 2.706596 3.782667 3.727338 39 H 3.737856 3.885250 2.130505 3.601174 4.902523 40 H 5.164870 5.049842 3.426944 5.648418 6.478760 41 H 5.618076 5.709785 3.426516 5.372395 7.003102 42 H 4.963250 2.862697 3.701858 6.232776 5.560785 43 H 4.949599 5.358598 7.150581 5.830061 3.498318 44 H 6.418897 4.446924 4.798695 7.181909 6.976898 45 H 6.338161 6.862400 8.568420 6.877907 4.848484 46 H 4.543287 5.108713 6.097196 4.625391 3.705821 47 H 8.284240 8.705397 10.370434 8.625477 6.868039 48 H 7.024832 7.423972 8.462469 6.976605 6.133556 16 17 18 19 20 16 C 0.000000 17 C 2.374168 0.000000 18 C 6.616075 6.748620 0.000000 19 C 1.385761 2.785977 7.979334 0.000000 20 C 2.761494 1.391852 8.093439 2.428215 0.000000 21 C 3.426365 4.092796 6.827181 4.136102 4.712093 22 C 6.644506 7.240911 1.373282 8.006654 8.520543 23 C 2.370445 2.387890 8.610529 1.388738 1.387927 24 C 7.874503 7.705280 1.467740 9.226675 9.081453 25 C 4.594701 4.090084 7.268637 5.192222 4.738438 26 C 9.102072 9.073323 2.508312 10.469051 10.446124 27 C 8.042406 7.452535 2.477787 9.341109 8.828568 28 C 10.286635 10.052534 3.777558 11.643727 11.435733 29 C 9.357744 8.610521 3.757812 10.636303 9.972401 30 C 10.404591 9.849186 4.267091 11.723197 11.224755 31 C 11.743503 11.057614 5.695908 13.045312 12.420423 32 H 2.755918 3.848630 4.315764 3.987396 4.821369 33 H 4.123099 4.470200 3.596507 5.447555 5.720564 34 H 2.911740 4.166747 4.694195 4.193530 5.162552 35 H 4.560595 3.808519 4.073395 5.582722 4.969827 36 H 3.376157 2.977016 5.340282 4.161710 3.830688 37 H 4.562329 4.609330 4.328179 5.529833 5.566217 38 H 3.983310 2.874638 4.850952 5.032128 4.186498 39 H 3.354396 1.084367 6.520779 3.870283 2.149774 40 H 2.154406 3.869763 8.647232 1.083832 3.414431 41 H 3.845985 2.167081 8.854860 3.403994 1.084588 42 H 3.329233 4.588215 7.095576 3.963510 5.086434 43 H 7.562839 8.277041 2.219109 8.916577 9.545211 44 H 5.476509 4.616542 7.985527 5.953251 5.151702 45 H 9.243849 9.482614 2.740787 10.615617 10.831495 46 H 7.260649 6.477276 2.664326 8.513742 7.842127 47 H 11.229685 11.090851 4.655892 12.596322 12.473196 48 H 9.683032 8.678262 4.627570 10.903441 10.003203 21 22 23 24 25 21 C 0.000000 22 C 6.847793 0.000000 23 C 4.708451 8.831203 0.000000 24 C 7.840091 2.536735 9.741087 0.000000 25 C 2.088389 7.646145 5.232171 7.981051 0.000000 26 C 8.944125 3.032180 11.055763 1.403367 9.158049 27 C 7.947810 3.766830 9.662639 1.403377 7.731946 28 C 9.985175 4.413441 12.143817 2.424957 9.986215 29 C 9.100145 4.950268 10.884554 2.425490 8.691312 30 C 10.058328 5.213189 12.069507 2.799601 9.776744 31 C 11.290571 6.618314 13.328520 4.228446 10.858474 32 H 4.794436 4.234233 4.851401 5.689046 5.922871 33 H 3.250790 3.771584 6.103452 4.606624 3.888208 34 H 2.647748 4.483402 5.146319 5.957440 4.132252 35 H 6.299856 4.868159 5.726188 4.863078 6.449162 36 H 5.959028 5.802903 4.326982 6.375916 6.412878 37 H 6.873159 4.698564 5.949790 5.377657 7.495218 38 H 3.670581 5.578158 5.081708 5.522820 3.131032 39 H 4.560785 7.204247 3.375674 7.305148 4.118910 40 H 4.622791 8.525544 2.163839 9.959608 5.922799 41 H 5.525798 9.387306 2.146326 9.743192 5.219259 42 H 1.080752 6.914546 4.794257 8.227481 3.148334 43 H 7.578994 1.081149 9.803748 2.945728 8.440278 44 H 3.133528 8.476437 5.781912 8.560805 1.081131 45 H 9.133872 2.742159 11.320515 2.164113 9.572659 46 H 7.281277 4.025804 8.739499 2.147643 6.955433 47 H 10.873514 5.079810 13.145153 3.409934 10.933959 48 H 9.394069 5.891472 11.018302 3.410702 8.754160 26 27 28 29 30 26 C 0.000000 27 C 2.417787 0.000000 28 C 1.385841 2.792158 0.000000 29 C 2.792523 1.386380 2.430266 0.000000 30 C 2.411911 2.411525 1.403135 1.402296 0.000000 31 C 3.717464 3.718007 2.451680 2.452096 1.428845 32 H 6.810798 6.132987 8.076662 7.511367 8.385852 33 H 5.716463 4.870358 6.804497 6.108460 6.975485 34 H 7.006118 6.394151 8.222058 7.705624 8.533188 35 H 6.182177 4.665510 7.121172 5.845784 6.979721 36 H 7.658759 6.343744 8.713654 7.577587 8.681152 37 H 6.511893 5.588545 7.610885 6.833154 7.753962 38 H 6.865833 5.137594 7.708463 6.211399 7.426741 39 H 8.700297 6.873108 9.570403 7.937220 9.234263 40 H 11.145496 10.181101 12.369531 11.504259 12.537086 41 H 11.130608 9.358931 12.044753 10.421068 11.725015 42 H 9.266859 8.496815 10.390467 9.707660 10.593414 43 H 2.930645 4.309003 4.261944 5.310471 5.293059 44 H 9.740316 8.160723 10.459724 9.000575 10.123516 45 H 1.085378 3.406558 2.134090 3.877759 3.390621 46 H 3.396071 1.084796 3.876849 2.149968 3.399694 47 H 2.149855 3.877361 1.085237 3.412212 2.159221 48 H 3.877823 2.150758 3.412291 1.085322 2.158307 31 32 33 34 35 31 C 0.000000 32 H 9.784814 0.000000 33 H 8.288711 3.305570 0.000000 34 H 9.894793 2.580735 1.778656 0.000000 35 H 8.219771 3.061818 4.279007 4.723562 0.000000 36 H 9.956584 2.502949 4.739695 4.524102 1.775859 37 H 9.061081 2.485342 4.903172 4.855969 1.774458 38 H 8.590128 4.032765 2.558970 3.472164 3.481827 39 H 10.373686 4.299638 4.508306 4.625686 3.482182 40 H 13.886126 4.521924 6.126537 4.666143 6.465210 41 H 12.855072 5.798248 6.572607 6.166766 5.524814 42 H 11.873868 4.720566 3.646519 2.546486 6.704962 43 H 6.627348 5.173206 4.588830 5.249418 5.930649 44 H 11.110192 6.856429 4.777238 5.183738 7.045532 45 H 4.583575 6.843195 5.939698 7.036771 6.637982 46 H 4.598983 5.560025 4.362589 5.876511 3.827931 47 H 2.672631 8.958210 7.705036 9.071941 8.135312 48 H 2.673304 8.040000 6.588674 8.227766 6.074657 36 37 38 39 40 36 H 0.000000 37 H 1.774671 0.000000 38 H 3.978564 4.818946 0.000000 39 H 3.114042 4.657439 2.405580 0.000000 40 H 4.978340 6.193048 6.008153 4.954036 0.000000 41 H 4.493628 6.263807 4.741188 2.502328 4.302526 42 H 6.191144 7.010751 4.494797 5.225891 4.212968 43 H 6.849112 5.675615 6.555537 8.259558 9.369850 44 H 7.089095 8.241573 3.650536 4.478127 6.714796 45 H 7.964888 6.707297 7.407035 9.220860 11.204681 46 H 5.519521 4.994051 4.208116 5.843181 9.404479 47 H 9.697345 8.516817 8.747150 10.633774 13.285891 48 H 7.827394 7.257092 6.289990 7.899700 11.827930 41 42 43 44 45 41 H 0.000000 42 H 5.989589 0.000000 43 H 10.430420 7.580232 0.000000 44 H 5.427520 4.165253 9.273012 0.000000 45 H 11.587768 9.335785 2.287846 10.237444 0.000000 46 H 8.328335 7.893443 4.773503 7.355820 4.298067 47 H 13.102551 11.234269 4.720688 11.416607 2.460819 48 H 10.345836 10.091485 6.329695 8.941871 4.963025 46 47 48 46 H 0.000000 47 H 4.962070 0.000000 48 H 2.486120 4.306377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864255 0.0629869 0.0602667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2133400585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1590328640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000215 0.000204 0.000409 Rot= 1.000000 0.000011 -0.000039 -0.000006 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2147 1032. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1350 251. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935723 A.U. after 8 cycles NFock= 8 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 -0.000027739 -0.000004020 -0.000035343 2 9 0.000029537 -0.000033666 0.000016838 3 9 0.000051836 0.000014874 0.000025968 4 8 -0.000002794 -0.000058952 0.000065179 5 7 -0.000019946 -0.000135013 0.000052734 6 7 -0.000014139 -0.000085842 0.000098782 7 7 -0.000147114 0.000064132 0.000019120 8 7 0.000227353 -0.000126970 -0.000057003 9 7 -0.000074385 -0.000023660 0.000030866 10 6 0.000000770 0.000009216 0.000011500 11 6 0.000004003 0.000091734 -0.000109902 12 6 0.000040633 0.000032867 0.000008988 13 6 -0.000018331 0.000064593 -0.000022331 14 6 -0.000009226 -0.000053366 -0.000047703 15 6 0.000012283 0.000040875 0.000039079 16 6 -0.000018635 0.000017815 0.000018152 17 6 0.000005929 0.000004473 0.000010899 18 6 -0.000049913 0.000048660 -0.000005235 19 6 0.000039284 0.000010660 0.000010205 20 6 -0.000017101 -0.000024350 0.000031714 21 6 -0.000016292 -0.000049157 0.000112179 22 6 0.000064955 -0.000006914 0.000003382 23 6 -0.000064215 -0.000014558 -0.000071877 24 6 0.000055394 -0.000031926 0.000005786 25 6 -0.000052721 0.000192410 -0.000141381 26 6 0.000010805 0.000039109 -0.000054465 27 6 0.000001138 0.000015828 -0.000048877 28 6 -0.000096231 -0.000023038 0.000005156 29 6 0.000004400 -0.000034719 0.000092496 30 6 0.000005776 0.000013915 -0.000040308 31 6 0.000105069 0.000035866 -0.000046435 32 1 -0.000029881 -0.000037287 0.000045714 33 1 0.000005860 0.000004584 0.000000269 34 1 -0.000030153 -0.000018460 -0.000021335 35 1 -0.000003211 0.000013416 0.000029939 36 1 0.000006515 -0.000009802 -0.000000797 37 1 0.000004555 -0.000002862 -0.000012022 38 1 -0.000000931 0.000045286 -0.000053371 39 1 0.000030533 0.000012802 0.000021097 40 1 -0.000002997 0.000000040 -0.000004714 41 1 -0.000007744 0.000002235 0.000005666 42 1 -0.000019852 -0.000013263 0.000019911 43 1 0.000014665 -0.000002275 -0.000009322 44 1 0.000000117 0.000017497 -0.000016851 45 1 -0.000007991 -0.000010258 0.000025952 46 1 -0.000017413 -0.000006778 0.000012643 47 1 0.000018473 0.000005280 -0.000007260 48 1 0.000009071 0.000008967 -0.000013680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227353 RMS 0.000049975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204509 RMS 0.000033019 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= -4.40D-06 DEPred=-5.95D-06 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0747D-02 Trust test= 7.40D-01 RLast= 2.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00340 0.00401 0.00656 0.00708 0.00965 Eigenvalues --- 0.01014 0.01187 0.01305 0.01494 0.01683 Eigenvalues --- 0.01695 0.01705 0.01773 0.01798 0.01857 Eigenvalues --- 0.01981 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02171 0.02173 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02260 0.02343 0.02429 0.02497 Eigenvalues --- 0.02553 0.02579 0.02649 0.03979 0.04853 Eigenvalues --- 0.05059 0.05424 0.05500 0.05642 0.05683 Eigenvalues --- 0.05957 0.06406 0.07384 0.09104 0.12660 Eigenvalues --- 0.13816 0.15915 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16024 0.16162 0.16842 Eigenvalues --- 0.17107 0.18635 0.20022 0.21747 0.22192 Eigenvalues --- 0.22498 0.22641 0.23245 0.23568 0.23787 Eigenvalues --- 0.24003 0.24435 0.24573 0.24841 0.24971 Eigenvalues --- 0.24998 0.24999 0.25000 0.25119 0.26122 Eigenvalues --- 0.27163 0.27491 0.28712 0.29243 0.29340 Eigenvalues --- 0.29843 0.31977 0.32681 0.32967 0.34325 Eigenvalues --- 0.34446 0.34467 0.34497 0.34762 0.35255 Eigenvalues --- 0.35328 0.35346 0.35368 0.35398 0.35445 Eigenvalues --- 0.35547 0.35712 0.35877 0.35882 0.35960 Eigenvalues --- 0.36108 0.39178 0.40996 0.41529 0.42221 Eigenvalues --- 0.42802 0.42903 0.43954 0.45228 0.45615 Eigenvalues --- 0.46402 0.46639 0.47164 0.47400 0.47450 Eigenvalues --- 0.47635 0.47896 0.48064 0.49147 0.51644 Eigenvalues --- 0.52604 0.52846 0.55001 0.56179 0.59803 Eigenvalues --- 0.61592 0.64855 1.25729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.26464396D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70971 0.23242 0.16520 -0.06582 -0.04400 RFO-DIIS coefs: 0.00249 Iteration 1 RMS(Cart)= 0.00366967 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30680 -0.00001 -0.00012 0.00011 -0.00001 3.30679 R2 3.23711 0.00006 -0.00012 0.00041 0.00029 3.23739 R3 2.55911 0.00003 -0.00010 0.00022 0.00012 2.55923 R4 2.53634 -0.00006 0.00014 -0.00033 -0.00018 2.53615 R5 2.66160 -0.00001 0.00007 -0.00019 -0.00012 2.66149 R6 1.84533 0.00005 0.00000 0.00005 0.00006 1.84539 R7 2.55236 0.00015 -0.00012 0.00034 0.00022 2.55258 R8 2.72956 -0.00002 0.00010 -0.00022 -0.00012 2.72945 R9 2.53460 -0.00005 -0.00001 -0.00002 -0.00003 2.53457 R10 2.45107 -0.00008 0.00010 -0.00030 -0.00020 2.45087 R11 2.59958 -0.00004 -0.00001 -0.00016 -0.00017 2.59941 R12 2.50132 -0.00001 0.00002 -0.00002 -0.00000 2.50132 R13 2.50097 0.00003 0.00002 -0.00009 -0.00007 2.50090 R14 2.55776 -0.00005 0.00000 -0.00016 -0.00016 2.55761 R15 2.19848 -0.00008 0.00002 -0.00012 -0.00010 2.19838 R16 2.94171 0.00001 -0.00019 0.00011 -0.00008 2.94163 R17 2.92875 -0.00005 0.00002 -0.00028 -0.00026 2.92849 R18 2.89466 -0.00004 0.00011 -0.00039 -0.00029 2.89437 R19 2.89054 0.00005 -0.00004 0.00017 0.00013 2.89067 R20 2.83934 0.00004 -0.00005 0.00017 0.00012 2.83945 R21 2.06909 0.00006 -0.00004 0.00029 0.00025 2.06934 R22 2.06457 0.00001 -0.00000 0.00003 0.00003 2.06460 R23 2.05760 -0.00000 -0.00002 0.00009 0.00006 2.05767 R24 2.63645 -0.00001 0.00012 -0.00024 -0.00012 2.63633 R25 2.63790 -0.00004 -0.00002 -0.00015 -0.00017 2.63773 R26 2.06165 -0.00002 0.00004 -0.00012 -0.00008 2.06158 R27 2.06590 -0.00001 -0.00001 0.00003 0.00001 2.06591 R28 2.06569 0.00000 0.00000 0.00001 0.00002 2.06570 R29 2.61871 -0.00002 0.00004 -0.00008 -0.00004 2.61867 R30 2.63022 0.00002 0.00002 0.00002 0.00004 2.63026 R31 2.04916 0.00001 -0.00001 0.00004 0.00004 2.04919 R32 2.59513 -0.00002 0.00004 -0.00006 -0.00002 2.59510 R33 2.77363 0.00002 -0.00004 0.00006 0.00003 2.77365 R34 2.62433 0.00003 -0.00006 0.00012 0.00006 2.62439 R35 2.04815 -0.00000 -0.00000 -0.00002 -0.00002 2.04813 R36 2.62280 -0.00002 -0.00005 -0.00000 -0.00005 2.62275 R37 2.04957 -0.00000 -0.00001 -0.00001 -0.00002 2.04955 R38 2.04232 0.00003 -0.00003 0.00012 0.00009 2.04241 R39 2.04308 0.00000 -0.00001 -0.00000 -0.00001 2.04306 R40 2.65198 -0.00004 0.00004 -0.00021 -0.00016 2.65182 R41 2.65200 0.00000 -0.00006 -0.00003 -0.00009 2.65191 R42 2.04304 0.00003 -0.00003 0.00010 0.00007 2.04311 R43 2.61886 -0.00004 0.00004 -0.00010 -0.00006 2.61880 R44 2.05107 0.00003 -0.00003 0.00015 0.00012 2.05118 R45 2.61988 -0.00001 0.00004 -0.00001 0.00003 2.61990 R46 2.04997 0.00001 0.00000 0.00005 0.00005 2.05002 R47 2.65154 0.00000 -0.00002 -0.00005 -0.00007 2.65147 R48 2.05080 0.00001 -0.00002 0.00006 0.00004 2.05084 R49 2.64996 -0.00003 0.00001 -0.00013 -0.00012 2.64984 R50 2.05096 0.00001 -0.00003 0.00007 0.00004 2.05100 R51 2.70013 0.00004 -0.00001 0.00018 0.00016 2.70029 A1 1.56138 0.00001 -0.00000 0.00004 0.00004 1.56142 A2 1.86045 0.00008 -0.00028 0.00074 0.00045 1.86090 A3 2.09083 0.00010 -0.00003 0.00024 0.00021 2.09104 A4 1.91237 -0.00005 0.00006 -0.00021 -0.00015 1.91222 A5 2.26747 -0.00004 -0.00008 0.00007 -0.00001 2.26746 A6 1.95578 0.00007 -0.00014 0.00043 0.00029 1.95607 A7 1.79028 0.00013 -0.00030 0.00079 0.00049 1.79077 A8 1.78965 0.00020 -0.00045 0.00122 0.00077 1.79043 A9 1.87929 -0.00001 -0.00025 0.00033 0.00008 1.87937 A10 1.90065 0.00002 -0.00022 0.00046 0.00024 1.90089 A11 1.93606 0.00001 -0.00007 0.00026 0.00020 1.93626 A12 1.92228 0.00000 -0.00005 0.00007 0.00003 1.92231 A13 1.90856 0.00001 0.00036 -0.00050 -0.00014 1.90841 A14 1.91672 -0.00003 0.00021 -0.00060 -0.00039 1.91633 A15 1.94037 0.00002 0.00008 0.00000 0.00008 1.94045 A16 1.94547 0.00000 -0.00018 0.00023 0.00006 1.94553 A17 1.85747 -0.00001 0.00008 -0.00012 -0.00004 1.85743 A18 1.92555 -0.00001 -0.00008 0.00010 0.00002 1.92557 A19 1.90834 0.00000 0.00009 -0.00000 0.00009 1.90843 A20 1.88427 -0.00001 0.00002 -0.00023 -0.00021 1.88406 A21 1.91785 0.00000 -0.00007 0.00003 -0.00005 1.91780 A22 1.90185 0.00002 -0.00001 0.00033 0.00032 1.90216 A23 1.88320 -0.00002 -0.00003 -0.00013 -0.00016 1.88304 A24 1.89811 -0.00000 0.00004 -0.00007 -0.00002 1.89809 A25 1.95541 -0.00002 0.00012 -0.00045 -0.00034 1.95508 A26 1.90680 0.00001 -0.00005 0.00032 0.00027 1.90707 A27 2.14332 -0.00003 0.00019 -0.00049 -0.00031 2.14301 A28 2.10545 -0.00000 -0.00012 0.00026 0.00013 2.10558 A29 2.03437 0.00003 -0.00006 0.00024 0.00018 2.03455 A30 1.92202 -0.00005 0.00016 -0.00066 -0.00051 1.92152 A31 1.92857 0.00002 -0.00000 0.00015 0.00014 1.92871 A32 1.92306 0.00002 -0.00002 0.00020 0.00018 1.92323 A33 1.89873 0.00001 -0.00005 0.00018 0.00013 1.89886 A34 1.89667 0.00001 -0.00006 0.00006 0.00000 1.89667 A35 1.89414 -0.00001 -0.00002 0.00009 0.00006 1.89421 A36 1.98380 -0.00004 0.00009 -0.00025 -0.00016 1.98364 A37 2.12092 0.00007 -0.00013 0.00049 0.00036 2.12128 A38 2.17840 -0.00003 0.00004 -0.00024 -0.00020 2.17820 A39 2.08187 -0.00001 0.00015 -0.00031 -0.00016 2.08172 A40 2.04560 0.00003 -0.00015 0.00042 0.00027 2.04587 A41 2.15568 -0.00002 -0.00000 -0.00011 -0.00011 2.15557 A42 2.13209 -0.00001 0.00006 -0.00017 -0.00011 2.13198 A43 2.05701 -0.00003 0.00015 -0.00044 -0.00029 2.05672 A44 2.09407 0.00004 -0.00021 0.00060 0.00040 2.09446 A45 2.00206 -0.00001 0.00004 -0.00010 -0.00006 2.00200 A46 2.07410 -0.00001 -0.00002 -0.00014 -0.00016 2.07394 A47 2.20691 0.00002 -0.00003 0.00026 0.00023 2.20714 A48 2.04867 0.00001 -0.00001 0.00008 0.00006 2.04873 A49 2.11159 0.00000 -0.00003 0.00006 0.00004 2.11163 A50 2.12292 -0.00001 0.00004 -0.00014 -0.00010 2.12282 A51 2.06671 0.00000 -0.00004 0.00010 0.00006 2.06677 A52 2.12257 0.00001 -0.00005 0.00012 0.00007 2.12264 A53 2.09390 -0.00001 0.00009 -0.00021 -0.00013 2.09377 A54 1.92751 -0.00009 0.00022 -0.00058 -0.00035 1.92715 A55 2.14084 0.00005 -0.00004 0.00030 0.00026 2.14110 A56 2.21481 0.00004 -0.00019 0.00028 0.00009 2.21490 A57 1.92174 -0.00004 0.00001 -0.00012 -0.00011 1.92162 A58 2.10950 0.00003 -0.00010 0.00029 0.00019 2.10969 A59 2.25188 0.00000 0.00009 -0.00017 -0.00008 2.25180 A60 2.06895 -0.00001 -0.00002 0.00001 -0.00002 2.06893 A61 2.08539 0.00002 -0.00003 0.00014 0.00010 2.08550 A62 2.12884 -0.00001 0.00006 -0.00015 -0.00009 2.12875 A63 2.12498 0.00001 0.00004 0.00012 0.00016 2.12515 A64 2.08208 -0.00001 -0.00000 -0.00014 -0.00014 2.08194 A65 2.07612 0.00000 -0.00004 0.00002 -0.00002 2.07610 A66 2.00473 -0.00019 0.00045 -0.00121 -0.00076 2.00397 A67 2.12212 0.00009 -0.00022 0.00061 0.00040 2.12252 A68 2.15631 0.00010 -0.00023 0.00060 0.00037 2.15667 A69 2.10798 0.00000 0.00002 -0.00001 0.00001 2.10799 A70 2.09922 -0.00001 0.00004 -0.00014 -0.00010 2.09912 A71 2.07591 0.00001 -0.00006 0.00015 0.00009 2.07600 A72 2.10806 -0.00002 0.00006 -0.00018 -0.00012 2.10794 A73 2.07319 -0.00001 0.00007 -0.00028 -0.00022 2.07297 A74 2.10193 0.00003 -0.00012 0.00047 0.00034 2.10227 A75 2.08949 0.00003 -0.00003 0.00020 0.00017 2.08966 A76 2.10194 0.00000 -0.00004 0.00016 0.00012 2.10206 A77 2.09173 -0.00003 0.00007 -0.00036 -0.00029 2.09144 A78 2.08931 0.00003 -0.00005 0.00031 0.00026 2.08957 A79 2.10252 -0.00001 -0.00002 0.00003 0.00001 2.10253 A80 2.09136 -0.00003 0.00007 -0.00034 -0.00027 2.09108 A81 2.09538 -0.00004 0.00004 -0.00035 -0.00031 2.09507 A82 2.09310 0.00002 0.00001 0.00012 0.00012 2.09322 A83 2.09470 0.00002 -0.00004 0.00023 0.00019 2.09489 A84 3.14115 0.00000 -0.00003 0.00056 0.00053 3.14168 A85 3.14104 0.00000 -0.00003 0.00016 0.00013 3.14117 D1 0.00492 0.00001 0.00014 0.00036 0.00050 0.00542 D2 -3.12439 0.00000 -0.00008 0.00031 0.00023 -3.12416 D3 -0.00453 -0.00000 -0.00032 0.00029 -0.00003 -0.00456 D4 3.12505 -0.00000 -0.00013 0.00007 -0.00006 3.12499 D5 -2.84687 -0.00001 0.00048 -0.00173 -0.00125 -2.84812 D6 -0.76279 -0.00000 0.00016 -0.00120 -0.00104 -0.76383 D7 1.34857 -0.00002 0.00024 -0.00148 -0.00125 1.34733 D8 3.00269 0.00001 0.00016 0.00036 0.00052 3.00321 D9 0.01407 0.00001 0.00047 -0.00024 0.00023 0.01431 D10 -1.01647 -0.00000 0.00076 0.00008 0.00084 -1.01564 D11 1.06163 0.00001 0.00076 0.00021 0.00097 1.06261 D12 3.13010 0.00003 0.00068 0.00070 0.00138 3.13148 D13 1.93681 0.00000 0.00039 0.00079 0.00118 1.93799 D14 -2.26827 0.00001 0.00039 0.00092 0.00132 -2.26695 D15 -0.19980 0.00003 0.00032 0.00141 0.00172 -0.19808 D16 -0.02149 -0.00001 -0.00052 0.00035 -0.00017 -0.02166 D17 3.12803 -0.00000 -0.00009 -0.00020 -0.00029 3.12774 D18 -2.98981 -0.00002 -0.00018 -0.00034 -0.00052 -2.99032 D19 0.15971 -0.00002 0.00025 -0.00089 -0.00064 0.15908 D20 -0.00380 -0.00002 0.00009 -0.00091 -0.00083 -0.00463 D21 3.12504 -0.00001 0.00032 -0.00086 -0.00054 3.12450 D22 0.00018 0.00002 -0.00035 0.00117 0.00082 0.00100 D23 -3.12678 0.00001 -0.00009 0.00037 0.00027 -3.12650 D24 -0.00253 -0.00001 -0.00029 0.00008 -0.00022 -0.00275 D25 3.13164 -0.00000 -0.00012 -0.00000 -0.00012 3.13151 D26 0.01840 0.00001 0.00031 -0.00026 0.00004 0.01844 D27 -3.13154 -0.00000 -0.00014 0.00031 0.00017 -3.13137 D28 -0.00978 0.00000 0.00000 0.00011 0.00011 -0.00967 D29 3.13940 -0.00000 -0.00018 0.00019 0.00002 3.13941 D30 -0.92959 0.00001 0.00289 0.00018 0.00307 -0.92652 D31 1.22671 0.00002 0.00271 0.00048 0.00319 1.22990 D32 -3.00613 0.00000 0.00269 0.00025 0.00294 -3.00319 D33 -2.99984 -0.00001 0.00333 -0.00062 0.00272 -2.99712 D34 -0.84354 -0.00000 0.00315 -0.00031 0.00284 -0.84071 D35 1.20681 -0.00002 0.00313 -0.00054 0.00259 1.20940 D36 1.17555 0.00002 0.00287 0.00040 0.00327 1.17882 D37 -2.95134 0.00003 0.00269 0.00070 0.00339 -2.94795 D38 -0.90100 0.00002 0.00267 0.00048 0.00315 -0.89785 D39 1.23834 0.00004 0.00130 0.00026 0.00157 1.23991 D40 -0.84205 0.00001 0.00134 -0.00011 0.00122 -0.84083 D41 -2.95161 0.00000 0.00129 -0.00018 0.00112 -2.95050 D42 -2.98773 0.00004 0.00085 0.00098 0.00182 -2.98591 D43 1.21506 0.00001 0.00088 0.00060 0.00148 1.21654 D44 -0.89450 0.00001 0.00083 0.00054 0.00137 -0.89313 D45 -0.88484 0.00004 0.00139 0.00002 0.00142 -0.88342 D46 -2.96523 0.00001 0.00142 -0.00035 0.00107 -2.96416 D47 1.20839 0.00000 0.00138 -0.00041 0.00097 1.20936 D48 -3.05084 -0.00002 -0.00108 -0.00036 -0.00144 -3.05228 D49 0.08078 -0.00002 -0.00109 0.00004 -0.00105 0.07973 D50 1.16220 -0.00002 -0.00096 -0.00062 -0.00157 1.16063 D51 -1.98937 -0.00002 -0.00097 -0.00021 -0.00118 -1.99055 D52 -0.94898 -0.00001 -0.00126 -0.00001 -0.00127 -0.95026 D53 2.18264 -0.00001 -0.00127 0.00039 -0.00088 2.18175 D54 1.11629 0.00001 -0.00063 0.00041 -0.00023 1.11607 D55 -0.98181 0.00001 -0.00067 0.00052 -0.00015 -0.98196 D56 -3.07486 -0.00000 -0.00062 0.00019 -0.00043 -3.07530 D57 -1.05133 -0.00001 -0.00040 0.00003 -0.00037 -1.05170 D58 3.13375 -0.00001 -0.00043 0.00014 -0.00029 3.13346 D59 1.04070 -0.00002 -0.00039 -0.00019 -0.00058 1.04012 D60 -3.12110 0.00001 -0.00043 0.00025 -0.00018 -3.12127 D61 1.06399 0.00001 -0.00046 0.00036 -0.00010 1.06389 D62 -1.02907 -0.00000 -0.00042 0.00003 -0.00038 -1.02945 D63 1.88614 -0.00002 -0.00031 -0.00141 -0.00172 1.88442 D64 -1.24175 -0.00003 -0.00055 -0.00147 -0.00203 -1.24378 D65 -2.23236 0.00000 -0.00040 -0.00117 -0.00157 -2.23393 D66 0.92293 -0.00001 -0.00064 -0.00123 -0.00187 0.92106 D67 -0.14794 -0.00001 -0.00033 -0.00126 -0.00158 -0.14952 D68 3.00735 -0.00002 -0.00057 -0.00131 -0.00188 3.00547 D69 -0.00535 -0.00002 -0.00014 -0.00007 -0.00020 -0.00555 D70 3.12754 0.00001 -0.00011 0.00043 0.00033 3.12787 D71 -3.13735 -0.00002 -0.00013 -0.00045 -0.00058 -3.13793 D72 -0.00446 -0.00000 -0.00010 0.00005 -0.00005 -0.00451 D73 -3.12972 -0.00001 0.00018 -0.00064 -0.00046 -3.13018 D74 0.01857 -0.00001 0.00022 -0.00065 -0.00043 0.01814 D75 0.00250 -0.00000 0.00017 -0.00026 -0.00009 0.00241 D76 -3.13239 -0.00000 0.00021 -0.00027 -0.00006 -3.13246 D77 3.13598 0.00002 0.00000 0.00063 0.00063 3.13661 D78 -0.00294 0.00002 -0.00001 0.00049 0.00048 -0.00246 D79 0.00292 0.00000 -0.00003 0.00014 0.00011 0.00303 D80 -3.13600 -0.00000 -0.00004 -0.00000 -0.00004 -3.13604 D81 0.00081 0.00000 -0.00012 0.00028 0.00017 0.00098 D82 -3.14095 -0.00000 0.00000 -0.00010 -0.00009 -3.14105 D83 3.13556 0.00000 -0.00016 0.00029 0.00013 3.13570 D84 -0.00620 -0.00000 -0.00004 -0.00009 -0.00013 -0.00633 D85 0.00351 -0.00001 0.00045 -0.00087 -0.00042 0.00309 D86 -3.12481 -0.00001 0.00024 -0.00064 -0.00039 -3.12520 D87 3.12917 0.00000 0.00017 -0.00000 0.00016 3.12933 D88 0.00084 0.00000 -0.00004 0.00023 0.00019 0.00104 D89 -2.95694 -0.00001 -0.00016 -0.00074 -0.00090 -2.95784 D90 0.18672 -0.00000 -0.00031 -0.00022 -0.00053 0.18618 D91 0.20118 -0.00002 0.00013 -0.00164 -0.00151 0.19967 D92 -2.93835 -0.00001 -0.00002 -0.00113 -0.00114 -2.93949 D93 -3.14116 0.00000 -0.00007 0.00027 0.00020 -3.14096 D94 0.00071 -0.00000 0.00009 -0.00012 -0.00003 0.00067 D95 -0.00226 0.00001 -0.00006 0.00041 0.00035 -0.00191 D96 3.13961 0.00000 0.00010 0.00002 0.00012 3.13972 D97 3.13938 -0.00001 0.00015 -0.00048 -0.00033 3.13904 D98 -0.00249 -0.00000 -0.00002 -0.00008 -0.00010 -0.00259 D99 -0.00205 -0.00000 0.00003 -0.00011 -0.00007 -0.00212 D100 3.13927 0.00000 -0.00014 0.00029 0.00016 3.13942 D101 -3.13073 0.00000 -0.00014 0.00036 0.00022 -3.13051 D102 0.02445 0.00000 -0.00013 0.00038 0.00024 0.02469 D103 0.00880 -0.00000 0.00001 -0.00015 -0.00014 0.00866 D104 -3.11920 -0.00000 0.00001 -0.00014 -0.00012 -3.11932 D105 3.13249 -0.00000 0.00014 -0.00040 -0.00026 3.13223 D106 -0.00559 -0.00000 0.00013 -0.00041 -0.00027 -0.00586 D107 -0.00710 0.00000 -0.00000 0.00010 0.00010 -0.00700 D108 3.13801 0.00000 -0.00001 0.00009 0.00008 3.13809 D109 -0.00458 0.00000 -0.00002 0.00012 0.00011 -0.00447 D110 -3.13942 -0.00000 0.00002 -0.00003 -0.00000 -3.13942 D111 3.12361 0.00000 -0.00002 0.00011 0.00009 3.12370 D112 -0.01123 0.00000 0.00002 -0.00004 -0.00002 -0.01125 D113 0.00120 -0.00000 0.00001 -0.00003 -0.00002 0.00118 D114 -3.13823 0.00000 -0.00003 0.00006 0.00002 -3.13821 D115 3.13922 -0.00000 0.00002 -0.00003 -0.00000 3.13921 D116 -0.00021 0.00000 -0.00002 0.00006 0.00004 -0.00017 D117 -0.00147 -0.00000 0.00003 -0.00005 -0.00003 -0.00149 D118 -3.14010 -0.00000 0.00008 -0.00019 -0.00010 -3.14021 D119 3.13341 0.00000 -0.00002 0.00010 0.00008 3.13350 D120 -0.00522 0.00000 0.00004 -0.00003 0.00001 -0.00522 D121 0.00315 -0.00000 -0.00002 0.00001 -0.00001 0.00313 D122 -3.14141 0.00000 -0.00008 0.00014 0.00006 -3.14134 D123 -3.14060 -0.00000 0.00002 -0.00008 -0.00006 -3.14066 D124 -0.00196 0.00000 -0.00004 0.00005 0.00002 -0.00195 Item Value Threshold Converged? Maximum Force 0.000205 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.014116 0.000006 NO RMS Displacement 0.003669 0.000004 NO Predicted change in Energy=-1.131378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755586 -1.649855 2.624532 2 9 0 -3.556598 -0.993145 1.760864 3 9 0 -6.959106 -0.898955 -1.460070 4 8 0 -0.770989 0.262080 -1.216697 5 7 0 -2.122686 1.985556 0.754021 6 7 0 1.552682 -1.074286 0.258393 7 7 0 -1.842349 2.693713 -0.361547 8 7 0 -3.711373 3.484774 0.622675 9 7 0 8.602265 0.957283 -1.733091 10 6 0 -1.495108 -0.221334 -0.109653 11 6 0 -0.875700 -1.589575 0.299481 12 6 0 -1.367072 0.792145 1.055683 13 6 0 -2.971690 -0.418965 -0.465400 14 6 0 -0.803817 -2.542866 -0.894665 15 6 0 0.485566 -1.416024 0.911496 16 6 0 -3.932400 -0.789826 0.475748 17 6 0 -3.421563 -0.219748 -1.771636 18 6 0 2.650929 -0.971221 1.080195 19 6 0 -5.274404 -0.957392 0.173713 20 6 0 -4.758056 -0.377428 -2.126937 21 6 0 -3.244427 2.459095 1.316493 22 6 0 2.405727 -1.246237 2.403112 23 6 0 -5.664554 -0.743810 -1.141902 24 6 0 3.937153 -0.572974 0.495961 25 6 0 -2.823530 3.581539 -0.394249 26 6 0 5.135500 -0.656774 1.221317 27 6 0 3.973043 -0.092369 -0.822016 28 6 0 6.336911 -0.262875 0.653942 29 6 0 5.169333 0.302727 -1.400702 30 6 0 6.358992 0.220806 -0.662965 31 6 0 7.595608 0.626556 -1.252876 32 1 0 -1.537217 -2.013132 1.062451 33 1 0 -0.314322 1.058734 1.175240 34 1 0 -1.743543 0.385924 1.993176 35 1 0 -0.131048 -2.142116 -1.654222 36 1 0 -1.794330 -2.677723 -1.337224 37 1 0 -0.429836 -3.519340 -0.575985 38 1 0 -0.977602 1.213554 -1.291740 39 1 0 -2.690478 0.060637 -2.521830 40 1 0 -5.987314 -1.241728 0.938945 41 1 0 -5.098075 -0.220861 -3.144867 42 1 0 -3.669305 2.036801 2.216089 43 1 0 3.088409 -1.222624 3.241120 44 1 0 -2.890061 4.324044 -1.177309 45 1 0 5.135481 -1.044748 2.235051 46 1 0 3.045412 -0.031907 -1.381203 47 1 0 7.260729 -0.331929 1.219251 48 1 0 5.190823 0.676619 -2.419383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446586 0.000000 3 F 8.761524 4.686186 0.000000 4 O 4.554225 4.266272 6.300795 0.000000 5 N 4.999947 3.455792 6.050914 2.946385 0.000000 6 N 2.562275 5.326232 8.685297 3.059609 4.807973 7 N 5.876438 4.586524 6.347852 2.791404 1.350766 8 N 7.094052 4.622898 5.839749 4.734438 2.188340 9 N 9.346465 12.800385 15.674069 9.413175 11.057470 10 C 3.818647 2.888644 5.669045 1.408398 2.451561 11 C 2.840879 3.111042 6.370306 2.395493 3.813547 12 C 3.595876 2.911798 6.360792 2.408319 1.444362 13 C 4.995534 2.372351 4.137541 2.423088 2.826573 14 C 3.951449 4.126896 6.396070 2.823563 4.996418 15 C 1.749880 4.152029 7.830378 2.987335 4.289350 16 C 5.228206 1.354285 3.594475 3.737030 3.324943 17 C 6.230576 3.618692 3.615605 2.750574 3.595746 18 C 2.537291 6.244772 9.940369 4.301891 5.624617 19 C 6.545746 2.339055 2.347527 4.868377 4.350980 20 C 7.388896 4.115532 2.358246 4.139349 4.563857 21 C 5.881713 3.494692 5.725787 4.166753 1.341238 22 C 1.713155 6.002155 10.136315 5.046738 5.802629 23 C 7.498343 3.596066 1.342075 4.996438 4.856830 24 C 3.976538 7.611362 11.075233 5.079086 6.582880 25 C 7.020727 5.109759 6.189813 3.988503 2.087312 26 C 4.705195 8.715321 12.390640 6.455603 7.738315 27 C 4.965530 8.011127 10.980417 4.773599 6.630202 28 C 6.079320 9.981989 13.478046 7.368657 8.753869 29 C 6.284604 9.371054 12.187969 5.943310 7.787700 30 C 6.760560 10.279473 13.388838 7.151570 8.778443 31 C 8.185490 11.665238 14.635908 8.374610 10.015975 32 H 2.798037 2.367711 6.082877 3.310319 4.053073 33 H 3.252938 3.881433 7.411516 2.562141 2.075236 34 H 3.284609 2.289753 6.385759 3.356261 2.058659 35 H 4.397292 4.971654 6.943020 2.526086 5.177252 36 H 4.822250 3.942276 5.463883 3.115155 5.121259 37 H 3.891465 4.649641 7.090797 3.850459 5.910883 38 H 5.151722 4.564990 6.345819 0.976537 2.468268 39 H 6.425433 4.494673 4.502147 2.329891 3.841732 40 H 6.962361 2.577930 2.610967 5.841086 5.038344 41 H 8.342262 5.199882 2.600344 4.761800 5.377969 42 H 5.773900 3.066024 5.740696 4.830517 2.128920 43 H 2.450463 6.811750 11.097680 6.080414 6.605572 44 H 7.964434 6.111434 6.626975 4.581656 3.128487 45 H 4.438618 8.705157 12.647301 6.964823 8.003572 46 H 4.889475 7.374490 10.042329 3.831241 5.944625 47 H 6.784441 10.851043 14.481160 8.413988 9.676552 48 H 7.108086 9.837680 12.289161 6.096023 8.079061 6 7 8 9 10 6 N 0.000000 7 N 5.109635 0.000000 8 N 6.973378 2.255598 0.000000 9 N 7.601967 10.676436 12.789196 0.000000 10 C 3.186221 2.946443 4.379882 10.294738 0.000000 11 C 2.482791 4.440488 5.821899 10.022458 1.556644 12 C 3.555868 2.418759 3.596317 10.353367 1.549691 13 C 4.628527 3.312848 4.119492 11.724229 1.531636 14 C 3.006553 5.365122 6.862117 10.071166 2.546299 15 C 1.296944 4.891806 6.458756 8.860431 2.528458 16 C 5.496752 4.147821 4.282831 12.847147 2.570266 17 C 5.440070 3.601461 4.420429 12.081363 2.544292 18 C 1.375546 5.974940 7.781009 6.859454 4.378092 19 C 6.828611 5.039452 4.730482 14.137320 3.860719 20 C 6.782390 4.588013 4.855154 13.432600 3.839353 21 C 6.051166 2.199248 1.323419 12.324753 3.504099 22 C 2.314536 6.419712 7.935448 7.769219 4.751940 23 C 7.359248 5.199498 4.980921 14.380033 4.326985 24 C 2.448153 6.693968 8.659175 5.391997 5.477214 25 C 6.422918 1.323639 1.353427 11.799492 4.038260 26 C 3.733380 7.900734 9.786621 4.832408 6.776876 27 C 2.826587 6.464756 8.598449 4.833376 5.515865 28 C 4.868644 8.756307 10.724451 3.509778 7.869265 29 C 4.210573 7.480664 9.648130 3.510548 6.808540 30 C 5.062291 8.571355 10.663893 2.592266 7.885971 31 C 6.457070 9.702713 11.812490 1.163333 9.201467 32 H 3.327974 4.926994 5.928518 10.929204 2.141527 33 H 2.979276 2.714726 4.210814 9.379456 2.164204 34 H 4.000848 3.298542 3.918354 11.011234 2.202810 35 H 2.762843 5.290067 7.047331 9.267321 2.817048 36 H 4.039739 5.459540 6.744822 11.020851 2.762302 37 H 3.256509 6.375202 7.827061 10.146817 3.497015 38 H 3.746927 1.950363 4.036946 9.593451 1.929779 39 H 5.198278 3.509877 4.759712 11.355710 2.706847 40 H 7.572498 5.861716 5.255450 14.994374 4.724476 41 H 7.519513 5.180865 5.463428 13.823185 4.711040 42 H 6.385967 3.226997 2.153454 12.936491 3.903252 43 H 3.358142 7.254604 8.674842 7.739339 5.765318 44 H 7.137308 2.102652 2.149156 11.988224 4.873012 45 H 4.092005 8.331178 10.068920 5.636743 7.080986 46 H 2.450117 5.688489 7.876338 5.655169 4.719009 47 H 5.835765 9.722112 11.632289 3.489714 8.856800 48 H 4.844814 7.600583 9.817787 3.491089 7.130417 11 12 13 14 15 11 C 0.000000 12 C 2.546739 0.000000 13 C 2.519632 2.520968 0.000000 14 C 1.529678 3.904281 3.065110 0.000000 15 C 1.502574 2.886012 3.852608 2.488875 0.000000 16 C 3.164504 3.069180 1.395084 3.839168 4.483350 17 C 3.556314 3.638488 1.395824 3.608123 4.888346 18 C 3.664558 4.387982 5.857277 4.278482 2.217004 19 C 4.445680 4.371040 2.449665 4.862232 5.825111 20 C 4.735978 4.795388 2.439986 4.673716 6.148685 21 C 4.799679 2.524125 3.395991 5.988774 5.393832 22 C 3.912916 4.494950 6.150558 4.780979 2.437369 23 C 5.072083 5.065264 2.795478 5.188882 6.518611 24 C 4.922970 5.505600 6.977109 5.318939 3.577269 25 C 5.569177 3.464722 4.003879 6.468230 6.134389 26 C 6.152595 6.664101 8.284208 6.581049 4.721687 27 C 5.197085 5.729306 6.961548 5.369228 4.113347 28 C 7.342175 7.786258 9.376958 7.654185 5.969449 29 C 6.558495 6.999853 8.226292 6.635661 5.498912 30 C 7.519612 7.935506 9.354677 7.680977 6.297244 31 C 8.892925 9.256700 10.648053 8.984648 7.707745 32 H 1.095047 2.810440 2.633137 2.156107 2.114468 33 H 2.845285 1.092541 3.454982 4.182779 2.614156 34 H 2.743056 1.088871 2.863702 4.219067 3.063654 35 H 2.162582 4.181056 3.528711 1.090939 2.736847 36 H 2.169504 4.236571 2.692256 1.093234 3.441882 37 H 2.165462 4.704216 4.010683 1.093124 2.733952 38 H 3.224888 2.416541 2.706353 3.781345 3.729583 39 H 3.738505 3.883956 2.130259 3.603524 4.904642 40 H 5.163188 5.049446 3.426823 5.650109 6.475285 41 H 5.618306 5.708869 3.426412 5.375478 7.004252 42 H 4.962682 2.862863 3.702409 6.233872 5.557600 43 H 4.949955 5.356000 7.149053 5.830710 3.498477 44 H 6.419459 4.447478 4.796833 7.182392 6.978993 45 H 6.338578 6.859175 8.567979 6.878572 4.848851 46 H 4.541602 5.107591 6.098691 4.621494 3.704735 47 H 8.284271 8.702255 10.370537 8.625184 6.868247 48 H 7.023572 7.422629 8.464336 6.973203 6.132973 16 17 18 19 20 16 C 0.000000 17 C 2.374169 0.000000 18 C 6.613507 6.750764 0.000000 19 C 1.385741 2.785950 7.977017 0.000000 20 C 2.761476 1.391874 8.095143 2.428161 0.000000 21 C 3.425733 4.091958 6.824817 4.135110 4.711067 22 C 6.640399 7.241513 1.373269 8.002379 8.520327 23 C 2.370500 2.387931 8.610267 1.388768 1.387901 24 C 7.872566 7.708273 1.467755 9.225204 9.084299 25 C 4.592964 4.087128 7.271266 5.189533 4.734767 26 C 9.099471 9.075907 2.508363 10.466801 10.448506 27 C 8.041558 7.456420 2.477655 9.341039 8.832676 28 C 10.284366 10.055501 3.777554 11.641976 11.438737 29 C 9.357151 8.614759 3.757679 10.636649 9.977127 30 C 10.403403 9.853046 4.267232 11.722802 11.228974 31 C 11.742625 11.061800 5.696136 13.045354 12.425175 32 H 2.752744 3.846952 4.315837 3.983844 4.818872 33 H 4.122736 4.469177 3.594783 5.447039 5.719590 34 H 2.911369 4.166101 4.689004 4.193080 5.161911 35 H 4.562427 3.812713 4.072766 5.585609 4.974614 36 H 3.379699 2.979638 5.340074 4.165739 3.833885 37 H 4.563370 4.611651 4.327464 5.531317 5.568712 38 H 3.983513 2.873604 4.854437 5.032203 4.185763 39 H 3.354271 1.084386 6.524565 3.870272 2.150050 40 H 2.154400 3.869725 8.643632 1.083822 3.414342 41 H 3.845956 2.167131 8.857835 3.403901 1.084577 42 H 3.329838 4.588609 7.091107 3.963941 5.086822 43 H 7.558198 8.277271 2.219051 8.911564 9.544496 44 H 5.474553 4.613216 7.989914 5.950119 5.147333 45 H 9.240487 9.484576 2.740821 10.612372 10.833020 46 H 7.260342 6.481473 2.663908 8.514318 7.846631 47 H 11.227137 11.093663 4.655996 12.594202 12.475987 48 H 9.683256 8.683101 4.627471 10.904820 10.008833 21 22 23 24 25 21 C 0.000000 22 C 6.843572 0.000000 23 C 4.707369 8.828873 0.000000 24 C 7.838483 2.536883 9.741897 0.000000 25 C 2.088942 7.647077 5.228676 7.984941 0.000000 26 C 8.940966 3.032452 11.055928 1.403281 9.160759 27 C 7.948275 3.766874 9.664884 1.403329 7.737829 28 C 9.982492 4.413706 12.144609 2.424863 9.989590 29 C 9.100793 4.950334 10.887393 2.425376 8.697667 30 C 10.057528 5.213574 12.071683 2.799732 9.781894 31 C 11.290094 6.618797 13.331246 4.228664 10.864051 32 H 4.793737 4.234655 4.848223 5.688909 5.922577 33 H 3.250613 3.770839 6.102729 4.604229 3.888955 34 H 2.647374 4.477549 5.145808 5.952432 4.132569 35 H 6.299955 4.868243 5.730395 4.861661 6.449591 36 H 5.960864 5.803425 4.330913 6.374985 6.413019 37 H 6.873506 4.699195 5.951984 5.375940 7.495684 38 H 3.673248 5.581167 5.081462 5.526515 3.133735 39 H 4.559845 7.206545 3.375865 7.309858 4.115952 40 H 4.621911 8.519798 2.163798 9.956833 5.920375 41 H 5.524664 9.388212 2.146217 9.747561 5.215141 42 H 1.080798 6.907918 4.794676 8.223622 3.148876 43 H 7.573906 1.081142 9.800740 2.945897 8.440789 44 H 3.134113 8.478963 5.777734 8.566881 1.081167 45 H 9.129268 2.742335 11.319679 2.164023 9.574007 46 H 7.283181 4.025523 8.742287 2.147487 6.962438 47 H 10.870032 5.080210 13.145632 3.409899 10.936677 48 H 9.396140 5.891570 11.022196 3.410631 8.761825 26 27 28 29 30 26 C 0.000000 27 C 2.417658 0.000000 28 C 1.385807 2.792024 0.000000 29 C 2.792270 1.386394 2.429960 0.000000 30 C 2.411970 2.411666 1.403096 1.402233 0.000000 31 C 3.717621 3.718262 2.451808 2.452250 1.428932 32 H 6.811027 6.132169 8.076643 7.510534 8.385562 33 H 5.713637 4.867809 6.801272 6.105529 6.972391 34 H 7.000301 6.390104 8.216339 7.701505 8.528390 35 H 6.181544 4.662358 7.119948 5.842565 6.977579 36 H 7.658518 6.341299 8.712825 7.574940 8.679444 37 H 6.511339 5.584800 7.609609 6.829278 7.751415 38 H 6.869032 5.141494 7.711525 6.215004 7.430109 39 H 8.704698 6.878611 9.575174 7.943058 9.239803 40 H 11.141763 10.179918 12.366322 11.503480 12.535406 41 H 11.134614 9.364685 12.049548 10.427651 11.731125 42 H 9.261182 8.495230 10.385238 9.706168 10.590257 43 H 2.930933 4.309191 4.262320 5.310691 5.293589 44 H 9.745336 8.169035 10.465673 9.009701 10.131441 45 H 1.085440 3.406457 2.134166 3.877568 3.390738 46 H 3.395885 1.084825 3.876742 2.150209 3.399933 47 H 2.149914 3.877247 1.085257 3.411873 2.159023 48 H 3.877589 2.150793 3.411963 1.085343 2.158099 31 32 33 34 35 31 C 0.000000 32 H 9.784538 0.000000 33 H 8.285500 3.308255 0.000000 34 H 9.890122 2.581528 1.778867 0.000000 35 H 8.217532 3.061742 4.276083 4.721720 0.000000 36 H 9.954713 2.503244 4.739621 4.525492 1.775914 37 H 9.058387 2.485846 4.902947 4.855667 1.774434 38 H 8.593370 4.033223 2.559277 3.473084 3.479737 39 H 10.379503 4.298558 4.506734 4.624693 3.486481 40 H 13.884896 4.518151 6.126239 4.665859 6.467695 41 H 12.861856 5.795988 6.571528 6.166081 5.530335 42 H 11.871005 4.720024 3.646353 2.546300 6.705365 43 H 6.627994 5.173771 4.588140 5.243334 5.930829 44 H 11.118740 6.856129 4.778197 5.184136 7.046334 45 H 4.583788 6.843804 5.937018 7.030384 6.638297 46 H 4.599383 5.558523 4.360356 5.873253 3.823273 47 H 2.672498 8.958509 7.701771 9.065936 8.134617 48 H 2.673245 8.038933 6.585890 8.224392 6.070671 36 37 38 39 40 36 H 0.000000 37 H 1.774725 0.000000 38 H 3.976324 4.817950 0.000000 39 H 3.115283 4.659727 2.403391 0.000000 40 H 4.982384 6.194199 6.008460 4.954013 0.000000 41 H 4.496496 6.266704 4.740245 2.502786 4.302377 42 H 6.194214 7.011457 4.497540 5.226012 4.213432 43 H 6.849794 5.676551 6.558523 8.261591 9.363179 44 H 7.088789 8.242146 3.653182 4.474842 6.711880 45 H 7.965553 6.708076 7.409991 9.224719 11.199789 46 H 5.515920 4.988779 4.212341 5.848934 9.404089 47 H 9.697031 8.516293 8.750068 10.638437 13.282205 48 H 7.824004 7.252309 6.293595 7.906000 11.828321 41 42 43 44 45 41 H 0.000000 42 H 5.989847 0.000000 43 H 10.430862 7.572400 0.000000 44 H 5.422432 4.165796 9.275243 0.000000 45 H 11.590858 9.328481 2.287863 10.240969 0.000000 46 H 8.334422 7.893508 4.773418 7.365169 4.297852 47 H 13.107170 11.228099 4.721181 11.421914 2.461024 48 H 10.353416 10.091559 6.329973 8.952493 4.962854 46 47 48 46 H 0.000000 47 H 4.961983 0.000000 48 H 2.486487 4.305965 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866890 0.0629810 0.0602634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.3839333733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.3296183417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000259 -0.000211 0.000543 Rot= 1.000000 0.000038 -0.000012 0.000021 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2217 2056. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3292 2871. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935781 A.U. after 8 cycles NFock= 8 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 0.000009368 0.000018539 -0.000007573 2 9 -0.000049834 0.000003997 -0.000004137 3 9 -0.000010836 -0.000004729 -0.000001420 4 8 0.000057803 0.000020074 0.000016220 5 7 -0.000024264 0.000041996 -0.000109470 6 7 -0.000008540 0.000058725 -0.000033182 7 7 0.000080958 -0.000038770 -0.000025896 8 7 -0.000077936 0.000048988 0.000039307 9 7 0.000037586 0.000009245 0.000002342 10 6 -0.000014616 0.000003430 0.000020233 11 6 0.000000483 -0.000037921 0.000013501 12 6 0.000038705 0.000041072 0.000016914 13 6 0.000001686 -0.000012006 -0.000052309 14 6 -0.000000793 0.000001634 -0.000009128 15 6 -0.000016894 -0.000053230 0.000033246 16 6 -0.000042702 -0.000033229 0.000031350 17 6 -0.000003552 0.000003352 -0.000005628 18 6 -0.000000341 -0.000038253 0.000002070 19 6 0.000024316 -0.000002069 0.000037464 20 6 -0.000008678 0.000006905 -0.000007259 21 6 0.000017404 0.000033782 0.000002362 22 6 -0.000000205 0.000000165 -0.000009254 23 6 0.000021308 0.000019282 -0.000007481 24 6 -0.000001798 -0.000003432 0.000017326 25 6 0.000005239 -0.000090536 0.000094154 26 6 0.000028221 -0.000006442 0.000035524 27 6 0.000019173 0.000016790 -0.000062464 28 6 0.000013132 -0.000017042 0.000043081 29 6 -0.000022724 0.000009401 -0.000041709 30 6 0.000015436 0.000006444 0.000002371 31 6 -0.000085151 -0.000017378 -0.000012797 32 1 0.000048513 -0.000000338 -0.000026838 33 1 -0.000010994 0.000013518 0.000020692 34 1 0.000002267 0.000006719 -0.000021112 35 1 -0.000002356 -0.000010994 -0.000011106 36 1 0.000002673 0.000008443 0.000005259 37 1 -0.000008658 0.000009834 0.000003656 38 1 -0.000031415 -0.000014981 0.000026595 39 1 -0.000014477 -0.000002708 -0.000006187 40 1 -0.000007609 -0.000003125 0.000005326 41 1 -0.000000748 0.000002376 -0.000008239 42 1 0.000001154 0.000009508 -0.000008558 43 1 0.000001027 -0.000006673 0.000007405 44 1 0.000004002 -0.000014243 0.000008844 45 1 0.000008176 0.000009672 -0.000011392 46 1 0.000023483 0.000007852 -0.000004039 47 1 -0.000004682 -0.000006296 0.000011207 48 1 -0.000012309 0.000002650 -0.000009268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109470 RMS 0.000028276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100417 RMS 0.000023548 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= -5.82D-07 DEPred=-1.13D-06 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D-01 3.7841D-02 Trust test= 5.14D-01 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00359 0.00452 0.00602 0.00658 0.00904 Eigenvalues --- 0.00997 0.01180 0.01312 0.01502 0.01679 Eigenvalues --- 0.01695 0.01723 0.01771 0.01789 0.01895 Eigenvalues --- 0.01992 0.02058 0.02062 0.02124 0.02131 Eigenvalues --- 0.02166 0.02168 0.02171 0.02184 0.02190 Eigenvalues --- 0.02198 0.02203 0.02220 0.02223 0.02241 Eigenvalues --- 0.02248 0.02260 0.02408 0.02438 0.02505 Eigenvalues --- 0.02545 0.02591 0.02689 0.03975 0.04873 Eigenvalues --- 0.05064 0.05466 0.05629 0.05678 0.05744 Eigenvalues --- 0.05963 0.06409 0.07390 0.09126 0.12689 Eigenvalues --- 0.14074 0.15854 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16018 0.16066 0.16180 0.16856 Eigenvalues --- 0.17158 0.18712 0.19872 0.21850 0.22246 Eigenvalues --- 0.22492 0.22687 0.23294 0.23595 0.23871 Eigenvalues --- 0.24127 0.24459 0.24531 0.24904 0.24982 Eigenvalues --- 0.24999 0.25000 0.25100 0.25299 0.27160 Eigenvalues --- 0.27473 0.27686 0.28690 0.29300 0.29457 Eigenvalues --- 0.29959 0.32217 0.32827 0.34183 0.34409 Eigenvalues --- 0.34452 0.34494 0.34607 0.34793 0.35245 Eigenvalues --- 0.35329 0.35345 0.35389 0.35436 0.35486 Eigenvalues --- 0.35561 0.35776 0.35880 0.35892 0.36049 Eigenvalues --- 0.36756 0.39313 0.41132 0.41559 0.42210 Eigenvalues --- 0.42837 0.42926 0.44642 0.45266 0.46121 Eigenvalues --- 0.46427 0.46652 0.47314 0.47370 0.47616 Eigenvalues --- 0.47693 0.47974 0.48966 0.50257 0.52019 Eigenvalues --- 0.52630 0.52965 0.55116 0.56138 0.60162 Eigenvalues --- 0.62217 0.65268 1.25788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.10293451D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18602 0.25200 -0.11016 -0.22703 -0.03016 RFO-DIIS coefs: -0.02674 -0.04393 Iteration 1 RMS(Cart)= 0.00329926 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30679 -0.00001 -0.00028 0.00015 -0.00013 3.30667 R2 3.23739 -0.00001 -0.00004 0.00005 0.00001 3.23740 R3 2.55923 -0.00002 -0.00014 0.00008 -0.00006 2.55917 R4 2.53615 0.00001 0.00019 -0.00014 0.00005 2.53620 R5 2.66149 -0.00002 0.00016 -0.00015 0.00001 2.66150 R6 1.84539 -0.00001 0.00005 -0.00003 0.00002 1.84540 R7 2.55258 -0.00007 -0.00001 -0.00003 -0.00004 2.55254 R8 2.72945 -0.00001 0.00018 -0.00016 0.00001 2.72946 R9 2.53457 0.00003 -0.00013 0.00011 -0.00002 2.53455 R10 2.45087 0.00004 0.00010 -0.00005 0.00005 2.45092 R11 2.59941 0.00002 -0.00011 0.00009 -0.00002 2.59939 R12 2.50132 0.00001 0.00001 -0.00001 0.00001 2.50132 R13 2.50090 -0.00004 0.00009 -0.00010 -0.00001 2.50089 R14 2.55761 0.00002 -0.00008 0.00006 -0.00002 2.55759 R15 2.19838 0.00003 -0.00002 0.00002 -0.00000 2.19838 R16 2.94163 0.00004 -0.00036 0.00037 0.00001 2.94164 R17 2.92849 0.00004 -0.00004 0.00004 0.00001 2.92850 R18 2.89437 0.00010 -0.00026 0.00042 0.00016 2.89453 R19 2.89067 0.00000 -0.00010 0.00014 0.00004 2.89071 R20 2.83945 -0.00000 0.00007 -0.00003 0.00004 2.83950 R21 2.06934 -0.00005 0.00009 -0.00013 -0.00004 2.06930 R22 2.06460 -0.00001 -0.00000 -0.00000 -0.00001 2.06460 R23 2.05767 -0.00002 0.00005 -0.00008 -0.00003 2.05764 R24 2.63633 0.00009 -0.00000 0.00016 0.00016 2.63649 R25 2.63773 0.00003 -0.00018 0.00016 -0.00002 2.63771 R26 2.06158 0.00000 -0.00003 0.00002 -0.00001 2.06156 R27 2.06591 -0.00001 0.00005 -0.00006 -0.00001 2.06590 R28 2.06570 -0.00001 0.00002 -0.00004 -0.00001 2.06569 R29 2.61867 -0.00002 0.00005 -0.00008 -0.00002 2.61865 R30 2.63026 -0.00000 0.00010 -0.00006 0.00003 2.63030 R31 2.04919 -0.00001 0.00001 -0.00001 -0.00000 2.04919 R32 2.59510 0.00000 0.00006 -0.00004 0.00001 2.59511 R33 2.77365 0.00002 -0.00004 0.00009 0.00005 2.77370 R34 2.62439 0.00002 -0.00007 0.00008 0.00002 2.62441 R35 2.04813 0.00001 -0.00003 0.00004 0.00001 2.04814 R36 2.62275 -0.00001 -0.00009 0.00004 -0.00006 2.62270 R37 2.04955 0.00001 -0.00004 0.00005 0.00001 2.04956 R38 2.04241 -0.00001 0.00001 -0.00002 -0.00001 2.04241 R39 2.04306 0.00001 -0.00003 0.00004 0.00001 2.04307 R40 2.65182 0.00003 -0.00003 0.00006 0.00003 2.65185 R41 2.65191 0.00007 -0.00019 0.00026 0.00007 2.65197 R42 2.04311 -0.00001 0.00001 -0.00002 -0.00001 2.04310 R43 2.61880 -0.00003 0.00003 -0.00008 -0.00005 2.61874 R44 2.05118 -0.00001 0.00002 -0.00002 -0.00000 2.05118 R45 2.61990 -0.00003 0.00011 -0.00013 -0.00002 2.61988 R46 2.05002 -0.00002 0.00004 -0.00007 -0.00002 2.05000 R47 2.65147 0.00005 -0.00010 0.00016 0.00006 2.65152 R48 2.05084 0.00000 -0.00001 0.00003 0.00001 2.05085 R49 2.64984 0.00002 -0.00007 0.00007 0.00000 2.64984 R50 2.05100 0.00001 -0.00003 0.00005 0.00002 2.05102 R51 2.70029 -0.00004 0.00009 -0.00012 -0.00003 2.70026 A1 1.56142 0.00000 0.00004 0.00000 0.00004 1.56146 A2 1.86090 -0.00007 -0.00015 -0.00012 -0.00027 1.86063 A3 2.09104 -0.00004 0.00016 -0.00013 0.00003 2.09107 A4 1.91222 0.00005 -0.00003 0.00014 0.00011 1.91232 A5 2.26746 -0.00001 -0.00009 0.00003 -0.00006 2.26740 A6 1.95607 -0.00002 -0.00006 0.00006 0.00001 1.95608 A7 1.79077 -0.00008 0.00001 -0.00016 -0.00015 1.79063 A8 1.79043 -0.00009 -0.00006 -0.00002 -0.00008 1.79035 A9 1.87937 -0.00001 -0.00025 -0.00003 -0.00028 1.87909 A10 1.90089 -0.00005 0.00013 -0.00050 -0.00037 1.90052 A11 1.93626 0.00001 0.00008 -0.00010 -0.00002 1.93624 A12 1.92231 0.00004 0.00022 0.00009 0.00031 1.92262 A13 1.90841 -0.00001 0.00001 0.00027 0.00028 1.90870 A14 1.91633 0.00002 -0.00018 0.00025 0.00007 1.91640 A15 1.94045 -0.00001 -0.00020 0.00019 -0.00001 1.94044 A16 1.94553 0.00000 0.00013 -0.00011 0.00002 1.94554 A17 1.85743 0.00002 0.00014 0.00005 0.00020 1.85763 A18 1.92557 0.00001 0.00000 -0.00003 -0.00003 1.92554 A19 1.90843 -0.00001 -0.00014 0.00003 -0.00011 1.90832 A20 1.88406 -0.00000 0.00007 -0.00014 -0.00007 1.88400 A21 1.91780 -0.00002 0.00012 -0.00023 -0.00011 1.91769 A22 1.90216 -0.00001 0.00010 -0.00013 -0.00003 1.90214 A23 1.88304 0.00001 -0.00018 0.00013 -0.00005 1.88299 A24 1.89809 0.00002 0.00009 0.00005 0.00013 1.89822 A25 1.95508 0.00001 -0.00020 0.00017 -0.00002 1.95505 A26 1.90707 -0.00001 0.00007 -0.00000 0.00007 1.90714 A27 2.14301 0.00008 -0.00030 0.00039 0.00009 2.14310 A28 2.10558 -0.00004 0.00019 -0.00026 -0.00007 2.10552 A29 2.03455 -0.00003 0.00011 -0.00014 -0.00002 2.03453 A30 1.92152 0.00003 0.00000 0.00008 0.00008 1.92159 A31 1.92871 -0.00001 -0.00005 0.00001 -0.00004 1.92867 A32 1.92323 -0.00001 0.00006 -0.00008 -0.00002 1.92321 A33 1.89886 -0.00001 -0.00002 0.00002 -0.00000 1.89886 A34 1.89667 -0.00000 -0.00002 0.00001 -0.00001 1.89666 A35 1.89421 0.00001 0.00003 -0.00004 -0.00001 1.89420 A36 1.98364 0.00001 0.00005 -0.00006 -0.00001 1.98362 A37 2.12128 0.00002 0.00006 0.00007 0.00013 2.12140 A38 2.17820 -0.00002 -0.00011 -0.00000 -0.00011 2.17809 A39 2.08172 0.00006 -0.00011 0.00025 0.00014 2.08186 A40 2.04587 -0.00006 0.00019 -0.00029 -0.00010 2.04577 A41 2.15557 -0.00000 -0.00008 0.00004 -0.00004 2.15553 A42 2.13198 0.00002 -0.00005 0.00009 0.00004 2.13202 A43 2.05672 0.00001 0.00016 -0.00011 0.00005 2.05676 A44 2.09446 -0.00002 -0.00011 0.00002 -0.00009 2.09438 A45 2.00200 -0.00000 0.00002 -0.00002 -0.00000 2.00200 A46 2.07394 0.00004 -0.00007 0.00014 0.00007 2.07401 A47 2.20714 -0.00003 0.00006 -0.00012 -0.00007 2.20707 A48 2.04873 0.00000 -0.00003 0.00004 0.00001 2.04875 A49 2.11163 0.00000 -0.00003 0.00004 0.00000 2.11163 A50 2.12282 -0.00001 0.00006 -0.00008 -0.00002 2.12281 A51 2.06677 -0.00000 -0.00004 0.00000 -0.00004 2.06673 A52 2.12264 -0.00000 -0.00007 0.00005 -0.00001 2.12263 A53 2.09377 0.00001 0.00011 -0.00006 0.00005 2.09382 A54 1.92715 0.00002 0.00007 -0.00008 -0.00002 1.92714 A55 2.14110 -0.00000 0.00013 -0.00002 0.00011 2.14121 A56 2.21490 -0.00002 -0.00019 0.00010 -0.00009 2.21481 A57 1.92162 0.00001 -0.00005 0.00002 -0.00003 1.92159 A58 2.10969 -0.00001 -0.00007 0.00005 -0.00002 2.10966 A59 2.25180 0.00000 0.00012 -0.00006 0.00006 2.25186 A60 2.06893 -0.00001 -0.00007 0.00003 -0.00004 2.06889 A61 2.08550 -0.00001 -0.00001 0.00001 -0.00000 2.08550 A62 2.12875 0.00001 0.00008 -0.00004 0.00005 2.12880 A63 2.12515 -0.00004 0.00015 -0.00022 -0.00007 2.12507 A64 2.08194 0.00003 -0.00004 0.00011 0.00007 2.08201 A65 2.07610 0.00001 -0.00011 0.00010 -0.00000 2.07610 A66 2.00397 0.00010 0.00002 0.00012 0.00014 2.00411 A67 2.12252 -0.00006 0.00002 -0.00012 -0.00010 2.12242 A68 2.15667 -0.00004 -0.00004 0.00000 -0.00004 2.15663 A69 2.10799 -0.00001 0.00006 -0.00006 -0.00001 2.10799 A70 2.09912 0.00001 -0.00000 0.00005 0.00004 2.09916 A71 2.07600 -0.00001 -0.00005 0.00002 -0.00003 2.07596 A72 2.10794 0.00000 0.00005 -0.00004 0.00001 2.10795 A73 2.07297 0.00002 0.00000 0.00005 0.00005 2.07302 A74 2.10227 -0.00002 -0.00005 -0.00001 -0.00006 2.10221 A75 2.08966 -0.00001 0.00007 -0.00007 -0.00000 2.08966 A76 2.10206 -0.00001 -0.00000 -0.00004 -0.00004 2.10202 A77 2.09144 0.00002 -0.00006 0.00011 0.00005 2.09149 A78 2.08957 -0.00002 0.00007 -0.00010 -0.00003 2.08954 A79 2.10253 0.00000 -0.00003 -0.00000 -0.00003 2.10250 A80 2.09108 0.00002 -0.00005 0.00010 0.00006 2.09114 A81 2.09507 0.00004 -0.00014 0.00017 0.00003 2.09510 A82 2.09322 -0.00001 0.00010 -0.00007 0.00003 2.09324 A83 2.09489 -0.00003 0.00004 -0.00010 -0.00006 2.09484 A84 3.14168 -0.00004 0.00007 -0.00185 -0.00178 3.13990 A85 3.14117 -0.00001 0.00005 -0.00033 -0.00027 3.14090 D1 0.00542 -0.00001 -0.00009 -0.00015 -0.00024 0.00518 D2 -3.12416 -0.00001 0.00027 -0.00039 -0.00012 -3.12428 D3 -0.00456 0.00000 0.00017 -0.00009 0.00008 -0.00448 D4 3.12499 0.00001 -0.00005 0.00023 0.00019 3.12518 D5 -2.84812 -0.00002 -0.00113 0.00035 -0.00078 -2.84890 D6 -0.76383 -0.00000 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0.00011 -0.00264 D25 3.13151 0.00000 0.00006 0.00004 0.00010 3.13161 D26 0.01844 -0.00000 -0.00024 0.00031 0.00006 0.01851 D27 -3.13137 -0.00000 -0.00002 -0.00009 -0.00011 -3.13148 D28 -0.00967 -0.00000 0.00002 -0.00013 -0.00011 -0.00978 D29 3.13941 -0.00000 0.00017 -0.00027 -0.00010 3.13931 D30 -0.92652 -0.00003 -0.00231 -0.00021 -0.00252 -0.92903 D31 1.22990 -0.00003 -0.00236 -0.00018 -0.00254 1.22735 D32 -3.00319 -0.00002 -0.00212 -0.00038 -0.00250 -3.00568 D33 -2.99712 0.00001 -0.00243 0.00036 -0.00208 -2.99920 D34 -0.84071 0.00001 -0.00248 0.00038 -0.00210 -0.84281 D35 1.20940 0.00002 -0.00224 0.00019 -0.00206 1.20734 D36 1.17882 -0.00003 -0.00236 -0.00018 -0.00254 1.17628 D37 -2.94795 -0.00003 -0.00241 -0.00016 -0.00257 -2.95052 D38 -0.89785 -0.00002 -0.00217 -0.00035 -0.00252 -0.90037 D39 1.23991 -0.00001 -0.00029 -0.00008 -0.00037 1.23954 D40 -0.84083 0.00001 -0.00054 0.00018 -0.00035 -0.84119 D41 -2.95050 -0.00000 -0.00056 0.00004 -0.00052 -2.95102 D42 -2.98591 -0.00003 -0.00039 -0.00036 -0.00075 -2.98667 D43 1.21654 -0.00001 -0.00064 -0.00010 -0.00074 1.21580 D44 -0.89313 -0.00002 -0.00067 -0.00024 -0.00090 -0.89403 D45 -0.88342 -0.00000 -0.00035 0.00019 -0.00016 -0.88358 D46 -2.96416 0.00002 -0.00060 0.00046 -0.00014 -2.96430 D47 1.20936 0.00001 -0.00063 0.00032 -0.00031 1.20905 D48 -3.05228 0.00001 0.00035 0.00019 0.00055 -3.05174 D49 0.07973 0.00001 0.00042 -0.00008 0.00034 0.08007 D50 1.16063 0.00003 0.00061 0.00011 0.00073 1.16135 D51 -1.99055 0.00003 0.00068 -0.00016 0.00052 -1.99003 D52 -0.95026 -0.00003 0.00044 -0.00032 0.00012 -0.95014 D53 2.18175 -0.00003 0.00051 -0.00060 -0.00008 2.18167 D54 1.11607 -0.00000 -0.00019 0.00021 0.00002 1.11608 D55 -0.98196 -0.00000 -0.00014 0.00013 -0.00001 -0.98196 D56 -3.07530 0.00000 -0.00018 0.00022 0.00004 -3.07526 D57 -1.05170 0.00000 -0.00022 0.00024 0.00002 -1.05168 D58 3.13346 -0.00000 -0.00016 0.00016 -0.00000 3.13346 D59 1.04012 0.00001 -0.00020 0.00025 0.00004 1.04017 D60 -3.12127 0.00000 -0.00022 0.00041 0.00019 -3.12109 D61 1.06389 0.00000 -0.00016 0.00033 0.00016 1.06405 D62 -1.02945 0.00001 -0.00021 0.00042 0.00021 -1.02924 D63 1.88442 0.00001 -0.00101 -0.00007 -0.00108 1.88334 D64 -1.24378 0.00001 -0.00061 -0.00033 -0.00094 -1.24472 D65 -2.23393 -0.00001 -0.00118 0.00008 -0.00110 -2.23502 D66 0.92106 0.00000 -0.00077 -0.00018 -0.00096 0.92010 D67 -0.14952 -0.00001 -0.00130 0.00001 -0.00129 -0.15080 D68 3.00547 -0.00001 -0.00090 -0.00025 -0.00115 3.00432 D69 -0.00555 0.00000 -0.00020 0.00013 -0.00006 -0.00561 D70 3.12787 -0.00001 -0.00009 -0.00014 -0.00023 3.12764 D71 -3.13793 0.00001 -0.00027 0.00040 0.00013 -3.13779 D72 -0.00451 -0.00000 -0.00016 0.00013 -0.00003 -0.00454 D73 -3.13018 0.00001 0.00010 0.00008 0.00019 -3.12999 D74 0.01814 0.00000 0.00018 0.00006 0.00024 0.01838 D75 0.00241 0.00000 0.00017 -0.00018 -0.00000 0.00240 D76 -3.13246 0.00000 0.00025 -0.00020 0.00005 -3.13241 D77 3.13661 -0.00001 0.00014 -0.00028 -0.00014 3.13647 D78 -0.00246 -0.00001 0.00009 -0.00023 -0.00013 -0.00260 D79 0.00303 0.00000 0.00004 -0.00001 0.00003 0.00306 D80 -3.13604 0.00000 -0.00001 0.00004 0.00003 -3.13601 D81 0.00098 -0.00000 -0.00006 0.00010 0.00004 0.00102 D82 -3.14105 0.00000 -0.00006 0.00008 0.00003 -3.14102 D83 3.13570 -0.00000 -0.00014 0.00013 -0.00001 3.13569 D84 -0.00633 0.00000 -0.00014 0.00011 -0.00003 -0.00635 D85 0.00309 0.00001 -0.00022 0.00030 0.00008 0.00317 D86 -3.12520 0.00000 0.00002 -0.00005 -0.00003 -3.12524 D87 3.12933 0.00000 0.00004 0.00007 0.00011 3.12945 D88 0.00104 -0.00000 0.00028 -0.00028 0.00000 0.00104 D89 -2.95784 -0.00001 -0.00056 -0.00063 -0.00118 -2.95902 D90 0.18618 -0.00001 -0.00062 -0.00050 -0.00112 0.18506 D91 0.19967 -0.00001 -0.00083 -0.00039 -0.00122 0.19845 D92 -2.93949 -0.00001 -0.00089 -0.00027 -0.00116 -2.94065 D93 -3.14096 -0.00000 0.00004 -0.00006 -0.00002 -3.14098 D94 0.00067 0.00000 0.00009 -0.00007 0.00002 0.00069 D95 -0.00191 -0.00000 0.00009 -0.00011 -0.00002 -0.00193 D96 3.13972 -0.00000 0.00014 -0.00012 0.00002 3.13974 D97 3.13904 0.00000 -0.00003 0.00001 -0.00002 3.13903 D98 -0.00259 -0.00000 -0.00008 0.00003 -0.00005 -0.00265 D99 -0.00212 0.00000 -0.00003 0.00003 0.00000 -0.00212 D100 3.13942 -0.00000 -0.00008 0.00004 -0.00003 3.13939 D101 -3.13051 -0.00000 -0.00010 0.00006 -0.00004 -3.13055 D102 0.02469 -0.00000 -0.00009 -0.00003 -0.00013 0.02456 D103 0.00866 -0.00000 -0.00004 -0.00007 -0.00011 0.00856 D104 -3.11932 -0.00000 -0.00003 -0.00016 -0.00019 -3.11951 D105 3.13223 0.00000 0.00009 -0.00005 0.00004 3.13227 D106 -0.00586 0.00000 0.00006 -0.00002 0.00004 -0.00582 D107 -0.00700 0.00000 0.00003 0.00008 0.00010 -0.00690 D108 3.13809 0.00000 0.00000 0.00010 0.00010 3.13819 D109 -0.00447 0.00000 0.00002 0.00003 0.00004 -0.00442 D110 -3.13942 -0.00000 0.00001 -0.00003 -0.00001 -3.13943 D111 3.12370 0.00000 0.00000 0.00012 0.00012 3.12382 D112 -0.01125 0.00000 0.00000 0.00006 0.00007 -0.01119 D113 0.00118 -0.00000 0.00001 -0.00005 -0.00004 0.00114 D114 -3.13821 -0.00000 -0.00003 0.00002 -0.00001 -3.13822 D115 3.13921 -0.00000 0.00004 -0.00007 -0.00003 3.13918 D116 -0.00017 -0.00000 -0.00000 -0.00000 -0.00001 -0.00018 D117 -0.00149 0.00000 0.00002 0.00000 0.00002 -0.00147 D118 -3.14021 0.00000 0.00007 -0.00007 0.00000 -3.14021 D119 3.13350 0.00000 0.00002 0.00006 0.00008 3.13358 D120 -0.00522 0.00000 0.00007 -0.00001 0.00006 -0.00516 D121 0.00313 -0.00000 -0.00003 0.00000 -0.00003 0.00310 D122 -3.14134 0.00000 -0.00008 0.00007 -0.00000 -3.14135 D123 -3.14066 -0.00000 0.00001 -0.00006 -0.00005 -3.14071 D124 -0.00195 -0.00000 -0.00004 0.00001 -0.00003 -0.00198 Item Value Threshold Converged? Maximum Force 0.000100 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.014315 0.000006 NO RMS Displacement 0.003299 0.000004 NO Predicted change in Energy=-4.509766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757211 -1.647137 2.626151 2 9 0 -3.560395 -0.994617 1.759605 3 9 0 -6.956747 -0.899722 -1.467645 4 8 0 -0.769707 0.264401 -1.212076 5 7 0 -2.125515 1.985453 0.756917 6 7 0 1.553019 -1.073672 0.259123 7 7 0 -1.844417 2.693489 -0.358512 8 7 0 -3.713915 3.484870 0.624769 9 7 0 8.603374 0.953108 -1.736142 10 6 0 -1.495417 -0.220620 -0.106768 11 6 0 -0.875354 -1.588714 0.301877 12 6 0 -1.369938 0.792218 1.059407 13 6 0 -2.971323 -0.418881 -0.465311 14 6 0 -0.803848 -2.541866 -0.892430 15 6 0 0.486238 -1.414828 0.913126 16 6 0 -3.933685 -0.790738 0.473879 17 6 0 -3.418885 -0.219012 -1.772232 18 6 0 2.651806 -0.970298 1.080145 19 6 0 -5.275046 -0.958577 0.169210 20 6 0 -4.754668 -0.376983 -2.130135 21 6 0 -3.247468 2.459131 1.318827 22 6 0 2.407336 -1.244138 2.403448 23 6 0 -5.662813 -0.744289 -1.147004 24 6 0 3.937874 -0.573003 0.494854 25 6 0 -2.825536 3.581371 -0.391700 26 6 0 5.136363 -0.655354 1.220171 27 6 0 3.973494 -0.094771 -0.824031 28 6 0 6.337626 -0.262469 0.651846 29 6 0 5.169643 0.299300 -1.403675 30 6 0 6.359432 0.218766 -0.665993 31 6 0 7.595884 0.623475 -1.256927 32 1 0 -1.536182 -2.012727 1.065161 33 1 0 -0.317557 1.059256 1.181168 34 1 0 -1.748119 0.385329 1.995904 35 1 0 -0.131634 -2.140902 -1.652358 36 1 0 -1.794578 -2.676958 -1.334413 37 1 0 -0.429425 -3.518257 -0.574041 38 1 0 -0.977665 1.215613 -1.286833 39 1 0 -2.686571 0.062090 -2.520954 40 1 0 -5.989304 -1.243654 0.932916 41 1 0 -5.092831 -0.219911 -3.148609 42 1 0 -3.672854 2.037058 2.218283 43 1 0 3.090510 -1.220106 3.241048 44 1 0 -2.891589 4.323791 -1.174873 45 1 0 5.136573 -1.041321 2.234670 46 1 0 3.045790 -0.035319 -1.383181 47 1 0 7.261529 -0.330395 1.217167 48 1 0 5.190883 0.671338 -2.423051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451787 0.000000 3 F 8.764870 4.686081 0.000000 4 O 4.551641 4.266609 6.300790 0.000000 5 N 4.999985 3.456165 6.050926 2.945703 0.000000 6 N 2.562224 5.329606 8.684935 3.057764 4.810162 7 N 5.875177 4.586188 6.346436 2.789989 1.350745 8 N 7.094645 4.623551 5.841130 4.734319 2.188316 9 N 9.346290 12.805122 15.672346 9.412949 11.063008 10 C 3.818131 2.889041 5.669153 1.408405 2.451475 11 C 2.840938 3.112454 6.370970 2.395256 3.813742 12 C 3.595817 2.912243 6.360903 2.408009 1.444370 13 C 4.996770 2.372495 4.137570 2.423147 2.826669 14 C 3.951943 4.126236 6.394191 2.824619 4.996375 15 C 1.749813 4.155520 7.831439 2.985581 4.290404 16 C 5.231653 1.354254 3.594482 3.737180 3.325180 17 C 6.230978 3.618765 3.615606 2.750565 3.595701 18 C 2.537269 6.249296 9.940851 4.299478 5.627054 19 C 6.549717 2.338949 2.347526 4.868439 4.351121 20 C 7.390288 4.115560 2.358241 4.139338 4.563838 21 C 5.882855 3.495794 5.727571 4.166726 1.341228 22 C 1.713160 6.007546 10.138542 5.043938 5.804142 23 C 7.501236 3.595998 1.342101 4.996416 4.856839 24 C 3.976532 7.615865 11.074788 5.077025 6.586279 25 C 7.020028 5.109579 6.189083 3.987699 2.087176 26 C 4.705038 8.720074 12.390616 6.453173 7.741016 27 C 4.965689 8.015259 10.978723 4.772582 6.635106 28 C 6.079162 9.986691 13.477340 7.366545 8.757223 29 C 6.284717 9.375187 12.185691 5.942542 7.792984 30 C 6.760524 10.283910 13.387094 7.150169 8.782949 31 C 8.185439 11.669629 14.633646 8.373414 10.020786 32 H 2.798214 2.369861 6.085754 3.310378 4.053118 33 H 3.250794 3.881878 7.411656 2.562002 2.075221 34 H 3.287067 2.290072 6.385713 3.356047 2.058619 35 H 4.397669 4.971103 6.939511 2.527146 5.177545 36 H 4.822678 3.939712 5.461164 3.117197 5.120670 37 H 3.892355 4.649477 7.089512 3.851153 5.910921 38 H 5.149425 4.564690 6.344821 0.976545 2.467210 39 H 6.424467 4.494817 4.502104 2.329905 3.841685 40 H 6.967446 2.577796 2.610925 5.841183 5.038549 41 H 8.343130 5.199913 2.600377 4.761735 5.377892 42 H 5.776255 3.068238 5.744101 4.830936 2.128970 43 H 2.450457 6.817628 11.100532 6.077446 6.607074 44 H 7.963259 6.110968 6.625429 4.580657 3.128339 45 H 4.438365 8.710059 12.648146 6.961977 8.005189 46 H 4.889815 7.378281 10.040173 3.831074 5.950288 47 H 6.784187 10.855849 14.480736 8.411644 9.679441 48 H 7.108250 9.841488 12.286006 6.095957 8.085096 6 7 8 9 10 6 N 0.000000 7 N 5.110337 0.000000 8 N 6.975285 2.255693 0.000000 9 N 7.602396 10.680970 12.794504 0.000000 10 C 3.186618 2.945709 4.380358 10.296508 0.000000 11 C 2.482759 4.439871 5.822623 10.023007 1.556647 12 C 3.558888 2.418771 3.596319 10.358955 1.549693 13 C 4.628523 3.311823 4.120557 11.724802 1.531718 14 C 3.006075 5.364400 6.862356 10.070874 2.546314 15 C 1.296969 4.891552 6.459991 8.860792 2.528493 16 C 5.498190 4.147017 4.283911 12.849243 2.570474 17 C 5.438444 3.600030 4.421697 12.079317 2.544308 18 C 1.375535 5.975708 7.783206 6.859455 4.378383 19 C 6.829627 5.038382 4.731690 14.138438 3.860873 20 C 6.780918 4.586502 4.856601 13.429880 3.839425 21 C 6.053788 2.199305 1.323416 12.330588 3.504721 22 C 2.314530 6.419558 7.937060 7.768847 4.751868 23 C 7.358935 5.198095 4.982286 14.378885 4.327068 24 C 2.448219 6.695752 8.662164 5.391961 5.477844 25 C 6.423764 1.323644 1.353417 11.804037 4.038012 26 C 3.733491 7.901789 9.788941 4.831884 6.777187 27 C 2.826688 6.468321 8.602854 4.833817 5.517181 28 C 4.868752 8.758101 10.727384 3.509092 7.869804 29 C 4.210691 7.484753 9.652981 3.511198 6.809941 30 C 5.062395 8.574493 10.667981 2.592248 7.886980 31 C 6.457161 9.706255 11.816933 1.163332 9.202560 32 H 3.327865 4.926491 5.929590 10.929505 2.141664 33 H 2.983053 2.715259 4.210514 9.386425 2.164304 34 H 4.005322 3.298507 3.918101 11.018346 2.202785 35 H 2.762389 5.289517 7.047507 9.267161 2.817133 36 H 4.039343 5.458623 6.744655 11.020716 2.762283 37 H 3.255801 6.374514 7.827439 10.145691 3.497012 38 H 3.746355 1.948628 4.036188 9.595161 1.929608 39 H 5.195470 3.508509 4.760928 11.352211 2.706856 40 H 7.574268 5.860800 5.256548 14.996529 4.724676 41 H 7.517238 5.179260 5.464906 13.818722 4.711071 42 H 6.389421 3.227066 2.153400 12.942882 3.904383 43 H 3.358154 7.254416 8.676515 7.738665 5.765203 44 H 7.137471 2.102594 2.149120 11.992110 4.872558 45 H 4.092150 8.331124 10.070220 5.635938 7.080902 46 H 2.450245 5.693018 7.881446 5.655821 4.720818 47 H 5.835871 9.723419 11.634756 3.488547 8.857141 48 H 4.844912 7.605712 9.823472 3.492325 7.132136 11 12 13 14 15 11 C 0.000000 12 C 2.547018 0.000000 13 C 2.519955 2.521103 0.000000 14 C 1.529700 3.904644 3.063893 0.000000 15 C 1.502596 2.887533 3.853145 2.488889 0.000000 16 C 3.165397 3.069428 1.395169 3.837855 4.485326 17 C 3.556341 3.638537 1.395816 3.606677 4.887854 18 C 3.664560 4.391050 5.857651 4.278133 2.217022 19 C 4.446567 4.371224 2.449700 4.860606 5.827003 20 C 4.736248 4.795477 2.440023 4.672003 6.148631 21 C 4.800641 2.524086 3.397405 5.989232 5.395620 22 C 3.912976 4.496776 6.151487 4.781068 2.437378 23 C 5.072679 5.065361 2.795481 5.187065 6.519555 24 C 4.923015 5.509576 6.977297 5.318356 3.577347 25 C 5.569025 3.464657 4.003585 6.467765 6.134528 26 C 6.152655 6.667328 8.284403 6.580890 4.721730 27 C 5.197197 5.734663 6.961624 5.368048 4.113541 28 C 7.342240 7.790059 9.377048 7.653828 5.969501 29 C 6.558620 7.005417 8.226277 6.634469 5.499098 30 C 7.519700 7.940342 9.354670 7.680165 6.297353 31 C 8.893004 9.261741 10.647959 8.983748 7.707845 32 H 1.095026 2.809873 2.634828 2.156030 2.114422 33 H 2.845353 1.092539 3.455178 4.183822 2.615153 34 H 2.743773 1.088855 2.863662 4.219312 3.066810 35 H 2.162653 4.182136 3.526793 1.090932 2.736907 36 H 2.169492 4.236258 2.690535 1.093227 3.441878 37 H 2.165461 4.704563 4.009887 1.093116 2.733957 38 H 3.224704 2.416193 2.705761 3.782118 3.728547 39 H 3.738186 3.884018 2.130278 3.602405 4.903153 40 H 5.164277 5.049685 3.426879 5.648558 6.477835 41 H 5.618415 5.708917 3.426437 5.373750 7.003680 42 H 4.964357 2.862873 3.704789 6.234924 5.560306 43 H 4.950018 5.357668 7.150166 5.830841 3.498481 44 H 6.419011 4.447408 4.796121 7.181621 6.978626 45 H 6.338659 6.861327 8.568274 6.878880 4.848876 46 H 4.541787 5.113679 6.098791 4.619883 3.705048 47 H 8.284322 8.705595 10.370623 8.625039 6.868260 48 H 7.023696 7.428762 8.464215 6.971677 6.133177 16 17 18 19 20 16 C 0.000000 17 C 2.374217 0.000000 18 C 6.615776 6.749354 0.000000 19 C 1.385728 2.785945 7.979030 0.000000 20 C 2.761538 1.391893 8.094058 2.428175 0.000000 21 C 3.427313 4.093468 6.827839 4.136837 4.712805 22 C 6.643595 7.240997 1.373275 8.005770 8.520542 23 C 2.370507 2.387894 8.610701 1.388778 1.387872 24 C 7.874598 7.706290 1.467781 9.226733 9.082361 25 C 4.592663 4.086667 7.272228 5.189012 4.734160 26 C 9.101706 9.073981 2.508350 10.468710 10.446747 27 C 8.043160 7.453978 2.477759 9.341744 8.829856 28 C 10.286427 10.053236 3.777530 11.643524 11.436412 29 C 9.358630 8.612043 3.757758 10.637093 9.973818 30 C 10.405127 9.850427 4.267243 11.723685 11.225946 31 C 11.744217 11.058954 5.696132 13.045980 12.421737 32 H 2.755157 3.848737 4.315800 3.986610 4.821226 33 H 4.122998 4.469315 3.598112 5.447238 5.719743 34 H 2.911424 4.165998 4.694218 4.193102 5.161845 35 H 4.560638 3.809731 4.072398 5.583072 4.971129 36 H 3.376911 2.978516 5.339767 4.162616 3.832126 37 H 4.562602 4.610591 4.326941 5.530318 5.567473 38 H 3.982914 2.872859 4.853232 5.031366 4.184886 39 H 3.354345 1.084383 6.521657 3.870264 2.150012 40 H 2.154395 3.869725 8.646687 1.083827 3.414341 41 H 3.846021 2.167143 8.855781 3.403932 1.084581 42 H 3.332777 4.591140 7.095131 3.967310 5.089857 43 H 7.561805 8.276919 2.219091 8.915554 9.545013 44 H 5.473824 4.612152 7.990101 5.949020 5.145956 45 H 9.242984 9.483002 2.740810 10.614838 10.831875 46 H 7.261708 6.478976 2.664092 8.514613 7.843584 47 H 11.229301 11.091445 4.655941 12.595973 12.473796 48 H 9.684400 8.680115 4.627555 10.904683 10.004937 21 22 23 24 25 21 C 0.000000 22 C 6.845977 0.000000 23 C 4.709152 8.830791 0.000000 24 C 7.842315 2.536869 9.741573 0.000000 25 C 2.088864 7.647310 5.227998 7.986772 0.000000 26 C 8.944180 3.032227 11.055932 1.403296 9.161867 27 C 7.953398 3.767030 9.663571 1.403364 7.741301 28 C 9.986290 4.413498 12.144075 2.424848 9.991378 29 C 9.106297 4.950427 10.885636 2.425403 8.701665 30 C 10.062369 5.213504 12.070345 2.799716 9.784989 31 C 11.295239 6.618713 13.329513 4.228632 10.867556 32 H 4.794826 4.234746 4.850947 5.688880 5.922737 33 H 3.250073 3.771556 6.102862 4.609121 3.889080 34 H 2.647099 4.482082 5.145749 5.958362 4.132332 35 H 6.300529 4.868277 5.727116 4.861042 6.449091 36 H 5.960703 5.803504 4.328230 6.374469 6.412353 37 H 6.874116 4.699391 5.950759 5.374976 7.495286 38 H 3.672575 5.579139 5.080490 5.525947 3.132523 39 H 4.561176 7.204433 3.375797 7.306279 4.115626 40 H 4.623550 8.524437 2.163800 9.959445 5.919874 41 H 5.526356 9.387592 2.146223 9.744390 5.214491 42 H 1.080795 6.911530 4.798019 8.228354 3.148787 43 H 7.576389 1.081147 9.803166 2.945904 8.441010 44 H 3.134031 8.478492 5.776322 8.567856 1.081162 45 H 9.131488 2.741963 11.320367 2.164061 9.574043 46 H 7.288911 4.025845 8.740606 2.147542 6.966775 47 H 10.873399 5.079900 13.145312 3.409879 10.937973 48 H 9.402320 5.891713 11.019756 3.410658 8.766850 26 27 28 29 30 26 C 0.000000 27 C 2.417701 0.000000 28 C 1.385780 2.792034 0.000000 29 C 2.792318 1.386381 2.430008 0.000000 30 C 2.411970 2.411635 1.403126 1.402234 0.000000 31 C 3.717615 3.718197 2.451841 2.452197 1.428917 32 H 6.810973 6.132221 8.076577 7.510573 8.385534 33 H 5.717224 4.875010 6.805777 6.112963 6.978583 34 H 7.005774 6.396826 8.222251 7.708435 8.534977 35 H 6.181429 4.660993 7.119634 5.841229 6.976739 36 H 7.658376 6.340255 8.712504 7.573855 8.678703 37 H 6.511022 5.582871 7.608938 6.827268 7.749992 38 H 6.867818 5.142497 7.710817 6.216323 7.430488 39 H 8.701094 6.874636 9.571214 7.938808 9.235562 40 H 11.144913 10.181559 12.369112 11.504889 12.537403 41 H 11.131588 9.360426 12.045772 10.422703 11.726473 42 H 9.265399 8.501000 10.389960 9.712267 10.595849 43 H 2.930597 4.309397 4.262018 5.310823 5.293503 44 H 9.745570 8.171667 10.466571 9.012898 10.133686 45 H 1.085440 3.406518 2.134121 3.877618 3.390730 46 H 3.395936 1.084813 3.876741 2.150149 3.399874 47 H 2.149869 3.877264 1.085264 3.411938 2.159085 48 H 3.877648 2.150773 3.412039 1.085353 2.158143 31 32 33 34 35 31 C 0.000000 32 H 9.784492 0.000000 33 H 8.291970 3.306899 0.000000 34 H 9.896869 2.581060 1.778898 0.000000 35 H 8.216610 3.061714 4.278370 4.722784 0.000000 36 H 9.953876 2.503183 4.740151 4.524464 1.775902 37 H 9.056813 2.485662 4.903763 4.856084 1.774416 38 H 8.594025 4.033113 2.559536 3.472655 3.480743 39 H 10.375056 4.299823 4.506914 4.624627 3.483581 40 H 13.886645 4.520979 6.126478 4.665959 6.465369 41 H 12.856642 5.798258 6.571642 6.165989 5.526522 42 H 11.876858 4.721845 3.645507 2.546030 6.706523 43 H 6.627892 5.173878 4.588411 5.247870 5.930894 44 H 11.121428 6.856117 4.778469 5.183901 7.045396 45 H 4.583776 6.843760 5.938841 7.035008 6.638680 46 H 4.599272 5.558686 4.368762 5.880198 3.821251 47 H 2.672602 8.958408 7.705516 9.071519 8.134554 48 H 2.673231 8.038982 6.594224 8.231569 6.068925 36 37 38 39 40 36 H 0.000000 37 H 1.774708 0.000000 38 H 3.977653 4.818523 0.000000 39 H 3.115432 4.658761 2.402921 0.000000 40 H 4.979043 6.193302 6.007646 4.954012 0.000000 41 H 4.495204 6.265368 4.739359 2.502711 4.302390 42 H 6.194475 7.012733 4.497183 5.228156 4.216774 43 H 6.849916 5.676825 6.556256 8.259501 9.368621 44 H 7.087974 8.241418 3.651905 4.473932 6.710817 45 H 7.965835 6.708533 7.408013 9.221446 11.203600 46 H 5.514508 4.986249 4.214535 5.844996 9.405174 47 H 9.696906 8.515965 8.748970 10.634485 13.285308 48 H 7.822588 7.249787 6.295889 7.901585 11.829045 41 42 43 44 45 41 H 0.000000 42 H 5.992810 0.000000 43 H 10.430492 7.576164 0.000000 44 H 5.420916 4.165696 9.274732 0.000000 45 H 11.588577 9.331811 2.287167 10.240157 0.000000 46 H 8.329944 7.899713 4.773805 7.368698 4.297937 47 H 13.103527 11.232444 4.720707 11.422308 2.460928 48 H 10.347731 10.098169 6.330177 8.956826 4.962915 46 47 48 46 H 0.000000 47 H 4.961989 0.000000 48 H 2.486387 4.306069 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865776 0.0629571 0.0602617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2306389483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1763292786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000108 -0.000023 -0.000395 Rot= 1.000000 0.000004 0.000009 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1514 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1462 486. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935822 A.U. after 8 cycles NFock= 8 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 0.000012294 -0.000000540 0.000019905 2 9 -0.000002462 -0.000004048 -0.000009844 3 9 0.000002168 -0.000001644 0.000000255 4 8 0.000025711 -0.000039785 -0.000004437 5 7 -0.000017614 -0.000017508 -0.000055061 6 7 -0.000000594 0.000012586 -0.000028109 7 7 0.000009294 0.000006190 0.000029466 8 7 -0.000058418 0.000031258 0.000004889 9 7 0.000010101 0.000018081 -0.000064383 10 6 0.000027194 0.000019733 -0.000024168 11 6 -0.000019050 -0.000026473 0.000025146 12 6 0.000024835 -0.000007237 0.000022033 13 6 -0.000005711 -0.000014918 0.000031484 14 6 -0.000000330 0.000009296 -0.000001361 15 6 -0.000011256 0.000011058 -0.000012669 16 6 -0.000005398 -0.000003493 -0.000001853 17 6 -0.000014154 -0.000004874 -0.000019366 18 6 0.000007395 -0.000018321 0.000003096 19 6 0.000016174 -0.000002793 0.000019879 20 6 0.000015136 0.000011686 -0.000006012 21 6 0.000027485 0.000042348 0.000007078 22 6 -0.000012307 0.000000760 -0.000008204 23 6 -0.000013726 0.000003630 0.000002103 24 6 -0.000016393 0.000005398 0.000005733 25 6 0.000004810 -0.000024607 0.000037945 26 6 0.000009556 -0.000007157 0.000023757 27 6 0.000005255 0.000001839 -0.000031941 28 6 0.000042064 -0.000004544 0.000021575 29 6 -0.000020777 0.000004320 -0.000022835 30 6 -0.000023867 0.000014634 -0.000063884 31 6 -0.000008794 -0.000034617 0.000125059 32 1 0.000002337 0.000004433 -0.000015020 33 1 -0.000004197 -0.000000971 0.000015624 34 1 0.000003470 0.000006067 -0.000001962 35 1 0.000002621 -0.000003205 -0.000013113 36 1 0.000006151 0.000003429 0.000005192 37 1 -0.000002484 0.000006764 0.000003207 38 1 -0.000015003 0.000009933 -0.000003010 39 1 -0.000008540 0.000000630 -0.000001998 40 1 -0.000004223 -0.000001100 0.000002979 41 1 -0.000001319 0.000001991 -0.000004102 42 1 0.000007737 -0.000002658 -0.000009798 43 1 -0.000003487 -0.000007127 0.000004847 44 1 0.000001975 -0.000007402 0.000006568 45 1 0.000008005 0.000008958 -0.000014957 46 1 0.000010191 0.000003912 0.000000754 47 1 -0.000004418 -0.000003508 0.000001439 48 1 -0.000007437 -0.000000404 -0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125059 RMS 0.000020482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113173 RMS 0.000014148 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= -4.04D-07 DEPred=-4.51D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 9.63D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00230 0.00375 0.00537 0.00660 0.00863 Eigenvalues --- 0.01001 0.01175 0.01310 0.01504 0.01683 Eigenvalues --- 0.01694 0.01716 0.01791 0.01868 0.01988 Eigenvalues --- 0.02057 0.02062 0.02124 0.02131 0.02166 Eigenvalues --- 0.02167 0.02170 0.02182 0.02189 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02403 0.02429 0.02500 0.02542 Eigenvalues --- 0.02580 0.02683 0.03396 0.03978 0.04876 Eigenvalues --- 0.05141 0.05476 0.05649 0.05688 0.05919 Eigenvalues --- 0.06262 0.06651 0.07776 0.09222 0.12687 Eigenvalues --- 0.14552 0.15919 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16013 0.16043 0.16129 0.16176 0.16842 Eigenvalues --- 0.17250 0.18920 0.20349 0.21883 0.22292 Eigenvalues --- 0.22481 0.22966 0.23319 0.23629 0.24098 Eigenvalues --- 0.24197 0.24497 0.24569 0.24921 0.24984 Eigenvalues --- 0.24999 0.25066 0.25230 0.25474 0.27298 Eigenvalues --- 0.27517 0.28122 0.29194 0.29339 0.29677 Eigenvalues --- 0.30789 0.32271 0.33017 0.34207 0.34409 Eigenvalues --- 0.34451 0.34496 0.34597 0.34845 0.35307 Eigenvalues --- 0.35330 0.35346 0.35390 0.35436 0.35496 Eigenvalues --- 0.35566 0.35784 0.35885 0.35894 0.36044 Eigenvalues --- 0.36986 0.39807 0.41224 0.41565 0.42212 Eigenvalues --- 0.42836 0.43142 0.44673 0.45393 0.46056 Eigenvalues --- 0.46555 0.47098 0.47243 0.47382 0.47630 Eigenvalues --- 0.47763 0.47976 0.48776 0.49925 0.52243 Eigenvalues --- 0.52706 0.53069 0.55174 0.56170 0.60338 Eigenvalues --- 0.62196 0.65305 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.91878665D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78771 0.65161 -0.01621 -0.11995 -0.19911 RFO-DIIS coefs: -0.03153 -0.02694 -0.04558 Iteration 1 RMS(Cart)= 0.00194742 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30667 0.00001 -0.00026 0.00018 -0.00009 3.30658 R2 3.23740 -0.00002 0.00001 -0.00000 0.00001 3.23741 R3 2.55917 -0.00001 -0.00011 0.00006 -0.00004 2.55913 R4 2.53620 -0.00000 0.00015 -0.00012 0.00003 2.53623 R5 2.66150 0.00000 0.00015 -0.00013 0.00002 2.66152 R6 1.84540 0.00001 0.00005 -0.00002 0.00003 1.84543 R7 2.55254 -0.00004 0.00006 -0.00008 -0.00003 2.55251 R8 2.72946 0.00004 0.00014 -0.00009 0.00005 2.72952 R9 2.53455 0.00002 -0.00015 0.00013 -0.00002 2.53453 R10 2.45092 0.00002 0.00006 -0.00003 0.00003 2.45094 R11 2.59939 0.00002 -0.00013 0.00010 -0.00003 2.59936 R12 2.50132 0.00001 0.00001 0.00000 0.00001 2.50133 R13 2.50089 0.00000 0.00010 -0.00009 0.00001 2.50090 R14 2.55759 -0.00000 -0.00010 0.00006 -0.00003 2.55755 R15 2.19838 0.00004 -0.00004 0.00004 -0.00000 2.19838 R16 2.94164 -0.00001 -0.00037 0.00029 -0.00007 2.94156 R17 2.92850 0.00005 -0.00010 0.00013 0.00003 2.92852 R18 2.89453 0.00002 -0.00034 0.00038 0.00004 2.89456 R19 2.89071 -0.00001 -0.00006 0.00008 0.00002 2.89073 R20 2.83950 -0.00001 0.00009 -0.00006 0.00003 2.83953 R21 2.06930 -0.00001 0.00015 -0.00014 0.00000 2.06930 R22 2.06460 -0.00000 0.00000 -0.00001 -0.00000 2.06460 R23 2.05764 -0.00001 0.00006 -0.00007 -0.00000 2.05763 R24 2.63649 -0.00000 -0.00005 0.00012 0.00006 2.63655 R25 2.63771 0.00003 -0.00020 0.00017 -0.00003 2.63768 R26 2.06156 0.00001 -0.00004 0.00004 -0.00001 2.06156 R27 2.06590 -0.00001 0.00005 -0.00006 -0.00001 2.06589 R28 2.06569 -0.00001 0.00003 -0.00004 -0.00001 2.06568 R29 2.61865 -0.00001 0.00005 -0.00007 -0.00002 2.61863 R30 2.63030 -0.00001 0.00010 -0.00007 0.00003 2.63032 R31 2.04919 -0.00000 0.00001 -0.00002 -0.00000 2.04919 R32 2.59511 0.00001 0.00005 -0.00003 0.00001 2.59513 R33 2.77370 0.00001 -0.00004 0.00007 0.00003 2.77373 R34 2.62441 0.00001 -0.00005 0.00007 0.00002 2.62443 R35 2.04814 0.00000 -0.00003 0.00003 0.00000 2.04814 R36 2.62270 0.00001 -0.00009 0.00006 -0.00004 2.62266 R37 2.04956 0.00001 -0.00005 0.00005 0.00000 2.04956 R38 2.04241 -0.00001 0.00003 -0.00004 -0.00000 2.04240 R39 2.04307 0.00000 -0.00003 0.00003 0.00000 2.04307 R40 2.65185 0.00003 -0.00006 0.00008 0.00002 2.65186 R41 2.65197 0.00003 -0.00021 0.00023 0.00002 2.65200 R42 2.04310 -0.00001 0.00003 -0.00003 -0.00000 2.04309 R43 2.61874 -0.00000 0.00003 -0.00006 -0.00003 2.61871 R44 2.05118 -0.00002 0.00004 -0.00004 -0.00000 2.05118 R45 2.61988 -0.00001 0.00011 -0.00012 -0.00001 2.61987 R46 2.05000 -0.00001 0.00006 -0.00007 -0.00001 2.04999 R47 2.65152 0.00002 -0.00012 0.00014 0.00002 2.65155 R48 2.05085 -0.00000 -0.00001 0.00001 0.00001 2.05086 R49 2.64984 0.00002 -0.00009 0.00009 -0.00000 2.64984 R50 2.05102 -0.00000 -0.00002 0.00003 0.00001 2.05103 R51 2.70026 -0.00003 0.00013 -0.00014 -0.00001 2.70025 A1 1.56146 -0.00000 0.00005 -0.00003 0.00002 1.56149 A2 1.86063 -0.00001 0.00002 -0.00014 -0.00013 1.86050 A3 2.09107 0.00003 0.00020 -0.00007 0.00012 2.09120 A4 1.91232 -0.00002 -0.00008 0.00009 0.00002 1.91234 A5 2.26740 -0.00001 -0.00009 0.00005 -0.00004 2.26736 A6 1.95608 -0.00002 0.00001 0.00000 0.00001 1.95609 A7 1.79063 -0.00000 0.00018 -0.00021 -0.00003 1.79060 A8 1.79035 -0.00005 0.00016 -0.00019 -0.00003 1.79032 A9 1.87909 -0.00000 -0.00015 -0.00003 -0.00018 1.87891 A10 1.90052 0.00002 0.00025 -0.00029 -0.00003 1.90048 A11 1.93624 0.00000 0.00012 -0.00004 0.00008 1.93632 A12 1.92262 -0.00002 0.00014 -0.00003 0.00011 1.92272 A13 1.90870 -0.00001 -0.00005 0.00011 0.00006 1.90876 A14 1.91640 0.00001 -0.00030 0.00026 -0.00003 1.91637 A15 1.94044 0.00001 -0.00014 0.00014 0.00000 1.94044 A16 1.94554 -0.00001 0.00014 -0.00013 0.00001 1.94555 A17 1.85763 -0.00000 0.00008 0.00001 0.00009 1.85772 A18 1.92554 -0.00000 0.00002 -0.00002 -0.00001 1.92554 A19 1.90832 -0.00000 -0.00011 0.00005 -0.00006 1.90826 A20 1.88400 0.00000 0.00001 -0.00005 -0.00004 1.88396 A21 1.91769 0.00006 0.00010 -0.00003 0.00008 1.91777 A22 1.90214 -0.00002 0.00017 -0.00012 0.00004 1.90218 A23 1.88299 -0.00003 -0.00020 0.00007 -0.00013 1.88286 A24 1.89822 -0.00001 0.00008 0.00003 0.00011 1.89833 A25 1.95505 -0.00001 -0.00026 0.00014 -0.00012 1.95494 A26 1.90714 0.00000 0.00012 -0.00009 0.00003 1.90716 A27 2.14310 -0.00000 -0.00039 0.00034 -0.00006 2.14305 A28 2.10552 0.00001 0.00024 -0.00020 0.00004 2.10555 A29 2.03453 -0.00001 0.00016 -0.00014 0.00002 2.03455 A30 1.92159 0.00002 -0.00011 0.00014 0.00003 1.92163 A31 1.92867 -0.00001 0.00000 -0.00002 -0.00002 1.92865 A32 1.92321 -0.00001 0.00010 -0.00011 -0.00002 1.92320 A33 1.89886 -0.00000 0.00000 0.00001 0.00001 1.89887 A34 1.89666 -0.00000 -0.00003 0.00002 -0.00001 1.89665 A35 1.89420 0.00001 0.00004 -0.00003 0.00000 1.89420 A36 1.98362 0.00001 0.00001 -0.00001 -0.00001 1.98362 A37 2.12140 -0.00002 0.00011 -0.00002 0.00009 2.12149 A38 2.17809 0.00001 -0.00012 0.00004 -0.00008 2.17801 A39 2.08186 -0.00000 -0.00017 0.00019 0.00003 2.08188 A40 2.04577 -0.00000 0.00027 -0.00026 0.00001 2.04578 A41 2.15553 0.00001 -0.00010 0.00006 -0.00004 2.15549 A42 2.13202 0.00000 -0.00008 0.00008 0.00000 2.13203 A43 2.05676 0.00001 0.00010 -0.00007 0.00003 2.05680 A44 2.09438 -0.00001 -0.00002 -0.00002 -0.00004 2.09434 A45 2.00200 0.00000 0.00001 -0.00001 -0.00000 2.00200 A46 2.07401 0.00001 -0.00010 0.00013 0.00002 2.07404 A47 2.20707 -0.00001 0.00010 -0.00012 -0.00002 2.20705 A48 2.04875 -0.00000 -0.00002 0.00003 0.00001 2.04875 A49 2.11163 0.00000 -0.00003 0.00004 0.00001 2.11164 A50 2.12281 -0.00000 0.00005 -0.00007 -0.00002 2.12279 A51 2.06673 -0.00000 -0.00002 0.00000 -0.00002 2.06671 A52 2.12263 0.00000 -0.00005 0.00004 -0.00001 2.12262 A53 2.09382 0.00000 0.00008 -0.00005 0.00003 2.09386 A54 1.92714 0.00004 -0.00004 0.00005 0.00001 1.92715 A55 2.14121 -0.00002 0.00017 -0.00011 0.00006 2.14127 A56 2.21481 -0.00001 -0.00013 0.00006 -0.00007 2.21474 A57 1.92159 0.00001 -0.00008 0.00005 -0.00002 1.92156 A58 2.10966 -0.00001 -0.00003 -0.00000 -0.00003 2.10964 A59 2.25186 0.00000 0.00010 -0.00004 0.00005 2.25191 A60 2.06889 0.00000 -0.00007 0.00003 -0.00003 2.06886 A61 2.08550 -0.00000 0.00000 0.00000 0.00000 2.08550 A62 2.12880 0.00000 0.00006 -0.00004 0.00003 2.12883 A63 2.12507 -0.00001 0.00018 -0.00019 -0.00002 2.12506 A64 2.08201 0.00001 -0.00007 0.00010 0.00003 2.08203 A65 2.07610 0.00000 -0.00011 0.00010 -0.00001 2.07609 A66 2.00411 0.00004 -0.00022 0.00026 0.00004 2.00415 A67 2.12242 -0.00002 0.00014 -0.00018 -0.00004 2.12238 A68 2.15663 -0.00001 0.00007 -0.00007 0.00000 2.15664 A69 2.10799 0.00000 0.00006 -0.00005 0.00001 2.10800 A70 2.09916 0.00001 -0.00003 0.00006 0.00003 2.09919 A71 2.07596 -0.00001 -0.00003 -0.00001 -0.00004 2.07593 A72 2.10795 0.00000 0.00002 -0.00002 -0.00000 2.10795 A73 2.07302 0.00000 -0.00004 0.00006 0.00002 2.07304 A74 2.10221 -0.00001 0.00002 -0.00003 -0.00001 2.10219 A75 2.08966 -0.00002 0.00010 -0.00010 -0.00000 2.08966 A76 2.10202 0.00000 0.00002 -0.00003 -0.00001 2.10201 A77 2.09149 0.00001 -0.00012 0.00013 0.00001 2.09150 A78 2.08954 -0.00001 0.00012 -0.00012 0.00000 2.08955 A79 2.10250 -0.00000 -0.00002 -0.00000 -0.00002 2.10247 A80 2.09114 0.00001 -0.00010 0.00012 0.00002 2.09116 A81 2.09510 0.00002 -0.00020 0.00020 -0.00000 2.09510 A82 2.09324 -0.00004 0.00011 -0.00013 -0.00002 2.09322 A83 2.09484 0.00001 0.00008 -0.00006 0.00002 2.09486 A84 3.13990 0.00011 0.00061 0.00146 0.00206 3.14197 A85 3.14090 0.00001 0.00015 0.00003 0.00018 3.14107 D1 0.00518 0.00000 0.00011 -0.00015 -0.00004 0.00514 D2 -3.12428 -0.00000 0.00027 -0.00032 -0.00005 -3.12433 D3 -0.00448 -0.00000 0.00012 -0.00012 -0.00000 -0.00448 D4 3.12518 0.00000 -0.00010 0.00021 0.00011 3.12529 D5 -2.84890 -0.00001 -0.00130 0.00037 -0.00093 -2.84983 D6 -0.76461 -0.00002 -0.00109 0.00016 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3.13903 0.00000 -0.00011 0.00011 -0.00000 3.13902 D98 -0.00265 0.00000 -0.00008 0.00004 -0.00004 -0.00269 D99 -0.00212 0.00000 -0.00006 0.00006 0.00000 -0.00212 D100 3.13939 -0.00000 -0.00002 -0.00001 -0.00004 3.13935 D101 -3.13055 -0.00000 -0.00004 -0.00003 -0.00007 -3.13062 D102 0.02456 -0.00000 -0.00002 -0.00011 -0.00013 0.02443 D103 0.00856 -0.00000 -0.00006 -0.00002 -0.00008 0.00848 D104 -3.11951 -0.00000 -0.00004 -0.00010 -0.00014 -3.11965 D105 3.13227 0.00000 0.00002 0.00004 0.00006 3.13233 D106 -0.00582 0.00000 0.00000 0.00006 0.00006 -0.00577 D107 -0.00690 0.00000 0.00004 0.00003 0.00007 -0.00683 D108 3.13819 0.00000 0.00001 0.00005 0.00007 3.13826 D109 -0.00442 0.00000 0.00003 0.00001 0.00004 -0.00438 D110 -3.13943 -0.00000 0.00001 -0.00002 -0.00001 -3.13944 D111 3.12382 0.00000 0.00001 0.00009 0.00010 3.12392 D112 -0.01119 0.00000 -0.00001 0.00006 0.00005 -0.01114 D113 0.00114 -0.00000 0.00001 -0.00003 -0.00002 0.00112 D114 -3.13822 -0.00000 -0.00002 0.00001 -0.00001 -3.13823 D115 3.13918 -0.00000 0.00003 -0.00005 -0.00002 3.13916 D116 -0.00018 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D117 -0.00147 -0.00000 0.00001 -0.00001 0.00001 -0.00146 D118 -3.14021 -0.00000 0.00004 -0.00005 -0.00001 -3.14021 D119 3.13358 0.00000 0.00003 0.00002 0.00006 3.13364 D120 -0.00516 0.00000 0.00006 -0.00002 0.00004 -0.00511 D121 0.00310 0.00000 -0.00003 0.00002 -0.00002 0.00309 D122 -3.14135 0.00000 -0.00006 0.00006 -0.00000 -3.14135 D123 -3.14071 0.00000 -0.00000 -0.00002 -0.00003 -3.14074 D124 -0.00198 0.00000 -0.00003 0.00002 -0.00001 -0.00199 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009766 0.000006 NO RMS Displacement 0.001947 0.000004 NO Predicted change in Energy=-2.774994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757420 -1.644765 2.626685 2 9 0 -3.561283 -0.996103 1.758682 3 9 0 -6.955833 -0.900663 -1.470416 4 8 0 -0.769271 0.265824 -1.210580 5 7 0 -2.127240 1.985483 0.758314 6 7 0 1.553381 -1.073292 0.259264 7 7 0 -1.846422 2.693835 -0.356969 8 7 0 -3.715628 3.484999 0.627080 9 7 0 8.603353 0.949908 -1.739639 10 6 0 -1.495568 -0.220005 -0.105998 11 6 0 -0.875043 -1.587964 0.302250 12 6 0 -1.371321 0.792405 1.060700 13 6 0 -2.971177 -0.418756 -0.465573 14 6 0 -0.803243 -2.540778 -0.892322 15 6 0 0.486524 -1.413788 0.913516 16 6 0 -3.933918 -0.791589 0.472891 17 6 0 -3.418068 -0.218362 -1.772628 18 6 0 2.652172 -0.969502 1.080202 19 6 0 -5.275025 -0.959786 0.167346 20 6 0 -4.753596 -0.376674 -2.131389 21 6 0 -3.248903 2.459145 1.320793 22 6 0 2.407629 -1.242235 2.403729 23 6 0 -5.662125 -0.744879 -1.148975 24 6 0 3.938382 -0.573052 0.494609 25 6 0 -2.827582 3.581701 -0.389635 26 6 0 5.136644 -0.653909 1.220487 27 6 0 3.974389 -0.097175 -0.825131 28 6 0 6.338044 -0.261946 0.651854 29 6 0 5.170688 0.295967 -1.405086 30 6 0 6.360241 0.216890 -0.666866 31 6 0 7.596856 0.620643 -1.258094 32 1 0 -1.535657 -2.012494 1.065435 33 1 0 -0.319153 1.059824 1.183455 34 1 0 -1.750127 0.384903 1.996674 35 1 0 -0.131246 -2.139381 -1.652207 36 1 0 -1.793958 -2.676141 -1.334243 37 1 0 -0.428419 -3.517098 -0.574200 38 1 0 -0.978323 1.216801 -1.285482 39 1 0 -2.685463 0.063425 -2.520805 40 1 0 -5.989618 -1.245620 0.930459 41 1 0 -5.091227 -0.219173 -3.149974 42 1 0 -3.673991 2.036980 2.220343 43 1 0 3.090774 -1.217765 3.241341 44 1 0 -2.893894 4.324261 -1.172650 45 1 0 5.136581 -1.037931 2.235723 46 1 0 3.046877 -0.038807 -1.384701 47 1 0 7.261754 -0.328711 1.217635 48 1 0 5.192204 0.666170 -2.425130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452571 0.000000 3 F 8.765512 4.686059 0.000000 4 O 4.550356 4.266651 6.300934 0.000000 5 N 4.999078 3.456454 6.050818 2.945820 0.000000 6 N 2.562190 5.330479 8.684948 3.057513 4.811666 7 N 5.874150 4.586106 6.345571 2.790009 1.350732 8 N 7.093734 4.624350 5.842298 4.735093 2.188320 9 N 9.346432 12.806389 15.671164 9.412436 11.066066 10 C 3.817519 2.889038 5.669165 1.408417 2.451576 11 C 2.840979 3.112455 6.371086 2.395072 3.813858 12 C 3.594947 2.912366 6.360802 2.408000 1.444399 13 C 4.996759 2.372523 4.137563 2.423237 2.826747 14 C 3.952458 4.125607 6.393633 2.824793 4.996460 15 C 1.749767 4.156141 7.831673 2.984945 4.290792 16 C 5.232150 1.354231 3.594483 3.737270 3.325309 17 C 6.230833 3.618776 3.615612 2.750720 3.595669 18 C 2.537258 6.250446 9.941035 4.298835 5.628351 19 C 6.550415 2.338927 2.347526 4.868534 4.351139 20 C 7.390441 4.115575 2.358241 4.139510 4.563761 21 C 5.882011 3.496866 5.728918 4.167383 1.341218 22 C 1.713164 6.008709 10.139038 5.042833 5.804360 23 C 7.501730 3.595987 1.342116 4.996532 4.856752 24 C 3.976536 7.617206 11.074863 5.076748 6.588430 25 C 7.019001 5.109782 6.188872 3.988188 2.087145 26 C 4.704976 8.721278 12.390716 6.452583 7.742352 27 C 4.965779 8.016890 10.978696 4.773118 6.638874 28 C 6.079104 9.988029 13.477358 7.366215 8.759184 29 C 6.284788 9.376897 12.185595 5.943219 7.797085 30 C 6.760536 10.285489 13.387026 7.150382 8.786148 31 C 8.185443 11.671284 14.633531 8.373782 10.024307 32 H 2.798379 2.369980 6.086462 3.310336 4.053161 33 H 3.249112 3.881897 7.411617 2.562118 2.075275 34 H 3.286983 2.290001 6.385356 3.356001 2.058545 35 H 4.398101 4.970554 6.938477 2.527275 5.177752 36 H 4.823092 3.938547 5.460386 3.117760 5.120607 37 H 3.893265 4.648935 7.089152 3.851188 5.911006 38 H 5.148438 4.564598 6.344170 0.976561 2.467384 39 H 6.424019 4.494850 4.502094 2.330117 3.841685 40 H 6.968431 2.577794 2.610894 5.841279 5.038614 41 H 8.343188 5.199928 2.600404 4.761909 5.377774 42 H 5.775618 3.070086 5.746472 4.831731 2.128995 43 H 2.450443 6.818891 11.101149 6.076230 6.607109 44 H 7.962180 6.111005 6.624790 4.581089 3.128300 45 H 4.438260 8.711037 12.648351 6.961025 8.005428 46 H 4.889983 7.380044 10.040137 3.832245 5.954977 47 H 6.784083 10.857084 14.480765 8.411127 9.680893 48 H 7.108345 9.843321 12.285816 6.097097 8.090066 6 7 8 9 10 6 N 0.000000 7 N 5.111717 0.000000 8 N 6.976802 2.255709 0.000000 9 N 7.602043 10.684141 12.797865 0.000000 10 C 3.187100 2.945598 4.380996 10.296877 0.000000 11 C 2.482737 4.439814 5.823176 10.022480 1.556608 12 C 3.560478 2.418872 3.596368 10.361507 1.549708 13 C 4.628762 3.311359 4.121578 11.724600 1.531737 14 C 3.005552 5.364327 6.862985 10.069105 2.546293 15 C 1.296984 4.891762 6.460514 8.860542 2.528481 16 C 5.498677 4.146624 4.284930 12.849563 2.570481 17 C 5.438272 3.599313 4.422897 12.078101 2.544340 18 C 1.375519 5.976859 7.784393 6.859460 4.378649 19 C 6.829968 5.037775 4.732778 14.138349 3.860866 20 C 6.780742 4.585658 4.857885 13.428380 3.839466 21 C 6.055319 2.199299 1.323422 12.333694 3.505391 22 C 2.314521 6.419583 7.937097 7.769169 4.751698 23 C 7.358975 5.197271 4.983481 14.377936 4.327065 24 C 2.448235 6.697887 8.664248 5.391960 5.478429 25 C 6.425174 1.323649 1.353398 11.807418 4.038277 26 C 3.733578 7.903099 9.790067 4.832458 6.777468 27 C 2.826658 6.472307 8.606815 4.833220 5.518394 28 C 4.868820 8.760128 10.729238 3.509908 7.870297 29 C 4.210682 7.489203 9.657445 3.510378 6.811228 30 C 5.062429 8.577914 10.671362 2.592240 7.887914 31 C 6.457196 9.710080 11.820775 1.163330 9.203596 32 H 3.327788 4.926392 5.930165 10.929034 2.141700 33 H 2.985079 2.715777 4.210352 9.389765 2.164395 34 H 4.007255 3.298496 3.917853 11.021516 2.202714 35 H 2.761926 5.289560 7.048162 9.265235 2.817115 36 H 4.038944 5.458430 6.745312 11.018923 2.762286 37 H 3.254901 6.374450 7.828038 10.143239 3.496976 38 H 3.747037 1.948682 4.036763 9.596146 1.929542 39 H 5.195066 3.507882 4.762099 11.350482 2.706931 40 H 7.574763 5.860278 5.257549 14.996819 4.724682 41 H 7.516864 5.178345 5.466196 13.816560 4.711110 42 H 6.391013 3.227073 2.153364 12.945902 3.905301 43 H 3.358159 7.254264 8.676258 7.739348 5.764957 44 H 7.138782 2.102575 2.149102 11.995600 4.872721 45 H 4.092305 8.331294 10.070066 5.636800 7.080823 46 H 2.450165 5.698065 7.886441 5.654907 4.722469 47 H 5.835957 9.724918 11.635982 3.490018 8.857455 48 H 4.844866 7.611240 9.829103 3.490894 7.133721 11 12 13 14 15 11 C 0.000000 12 C 2.547095 0.000000 13 C 2.519995 2.521103 0.000000 14 C 1.529710 3.904756 3.063500 0.000000 15 C 1.502614 2.887999 3.853268 2.488907 0.000000 16 C 3.165446 3.069440 1.395202 3.837265 4.485710 17 C 3.556389 3.638484 1.395801 3.606365 4.887765 18 C 3.664554 4.392402 5.857884 4.277810 2.217027 19 C 4.446644 4.371174 2.449697 4.859966 5.827378 20 C 4.736348 4.795410 2.440027 4.671609 6.148651 21 C 4.801222 2.524081 3.398611 5.989855 5.396193 22 C 3.913014 4.497105 6.151631 4.781199 2.437378 23 C 5.072770 5.065264 2.795459 5.186507 6.519754 24 C 4.923019 5.511613 6.977662 5.317756 3.577380 25 C 5.569250 3.464728 4.003754 6.468029 6.134852 26 C 6.152723 6.668655 8.284616 6.580767 4.721786 27 C 5.197157 5.737972 6.962298 5.366701 4.113583 28 C 7.342287 7.791862 9.377357 7.653465 5.969547 29 C 6.558587 7.008882 8.226997 6.633091 5.499143 30 C 7.519709 7.943094 9.355209 7.679262 6.297402 31 C 8.893014 9.264691 10.648557 8.982763 7.707894 32 H 1.095029 2.809713 2.635281 2.155998 2.114413 33 H 2.845403 1.092537 3.455246 4.184200 2.615481 34 H 2.743911 1.088853 2.863476 4.219301 3.067756 35 H 2.162683 4.182465 3.526168 1.090928 2.736980 36 H 2.169480 4.236175 2.690021 1.093222 3.441882 37 H 2.165455 4.704655 4.009631 1.093112 2.733922 38 H 3.224634 2.416428 2.705322 3.782146 3.728453 39 H 3.738227 3.884013 2.130284 3.602303 4.902879 40 H 5.164370 5.049671 3.426893 5.647872 6.478347 41 H 5.618509 5.708832 3.426435 5.373421 7.003597 42 H 4.965220 2.862871 3.706580 6.235844 5.561068 43 H 4.950051 5.357823 7.150306 5.831029 3.498473 44 H 6.419150 4.447481 4.796055 7.181794 6.978862 45 H 6.338808 6.861749 8.568321 6.879297 4.848972 46 H 4.541712 5.117750 6.099683 4.617978 3.705102 47 H 8.284390 8.706981 10.370833 8.624925 6.868306 48 H 7.023618 7.432819 8.465089 6.969893 6.133206 16 17 18 19 20 16 C 0.000000 17 C 2.374246 0.000000 18 C 6.616424 6.749124 0.000000 19 C 1.385718 2.785946 7.979590 0.000000 20 C 2.761576 1.391908 8.093897 2.428186 0.000000 21 C 3.428623 4.094742 6.829070 4.138201 4.714184 22 C 6.644279 7.240789 1.373283 8.006520 8.520542 23 C 2.370513 2.387876 8.610878 1.388788 1.387853 24 C 7.875363 7.706071 1.467797 9.227325 9.082120 25 C 4.592776 4.086786 7.273347 5.188961 4.734128 26 C 9.102360 9.073673 2.508362 10.469265 10.446472 27 C 8.044153 7.453916 2.477803 9.342418 8.829618 28 C 10.287165 10.052947 3.777534 11.644101 11.436087 29 C 9.359671 8.611989 3.757791 10.637781 9.973534 30 C 10.406046 9.850253 4.267264 11.724329 11.225619 31 C 11.745189 11.058808 5.696147 13.046645 12.421391 32 H 2.755608 3.849283 4.315781 3.987183 4.821900 33 H 4.123003 4.469391 3.599667 5.447198 5.719790 34 H 2.911184 4.165765 4.696230 4.192796 5.161563 35 H 4.559924 3.808939 4.072112 5.582175 4.970199 36 H 3.375900 2.978354 5.339498 4.161546 3.831768 37 H 4.562162 4.610411 4.326354 5.529857 5.567248 38 H 3.982593 2.872170 4.853543 5.030893 4.184186 39 H 3.354387 1.084382 6.521085 3.870265 2.150002 40 H 2.154394 3.869729 8.647497 1.083829 3.414342 41 H 3.846060 2.167151 8.855373 3.403954 1.084582 42 H 3.334959 4.593025 7.096421 3.969725 5.092037 43 H 7.562555 8.276697 2.219127 8.916422 9.545040 44 H 5.473698 4.611957 7.991127 5.948657 5.145528 45 H 9.243496 9.482647 2.740839 10.615358 10.831645 46 H 7.262839 6.479062 2.664157 8.515345 7.843410 47 H 11.229959 11.091098 4.655936 12.596515 12.473448 48 H 9.685541 8.680147 4.627584 10.905391 10.004637 21 22 23 24 25 21 C 0.000000 22 C 6.846117 0.000000 23 C 4.710538 8.831194 0.000000 24 C 7.844352 2.536877 9.741695 0.000000 25 C 2.088829 7.647266 5.227861 7.988875 0.000000 26 C 8.945310 3.032113 11.056040 1.403306 9.163066 27 C 7.957117 3.767152 9.663684 1.403377 7.745360 28 C 9.988061 4.413410 12.144145 2.424849 9.993349 29 C 9.110393 4.950518 10.885715 2.425410 8.706292 30 C 10.065493 5.213515 12.070406 2.799720 9.788509 31 C 11.298727 6.618711 13.329558 4.228630 10.871568 32 H 4.795412 4.234836 4.851618 5.688843 5.922948 33 H 3.249676 3.771457 6.102829 4.611659 3.889304 34 H 2.646814 4.483326 5.145410 5.960957 4.132178 35 H 6.301187 4.868405 5.726124 4.860460 6.449426 36 H 5.961312 5.803607 4.327448 6.373963 6.412585 37 H 6.874708 4.699599 5.950398 5.373891 7.495531 38 H 3.673094 5.578692 5.079845 5.526869 3.132899 39 H 4.562326 7.203844 3.375765 7.305693 4.115866 40 H 4.624843 8.525509 2.163802 9.960296 5.919810 41 H 5.527686 9.387392 2.146226 9.743822 5.214423 42 H 1.080793 6.911801 4.800388 8.230349 3.148739 43 H 7.576257 1.081147 9.803659 2.945952 8.440722 44 H 3.133998 8.478355 5.775798 8.569913 1.081159 45 H 9.131428 2.741741 11.320517 2.164087 9.573996 46 H 7.293580 4.026050 8.740756 2.147558 6.971908 47 H 10.874589 5.079751 13.145367 3.409879 10.939348 48 H 9.407390 5.891837 11.019804 3.410662 8.772715 26 27 28 29 30 26 C 0.000000 27 C 2.417714 0.000000 28 C 1.385763 2.792042 0.000000 29 C 2.792321 1.386376 2.430019 0.000000 30 C 2.411966 2.411633 1.403139 1.402233 0.000000 31 C 3.717592 3.718196 2.451831 2.452205 1.428910 32 H 6.810976 6.132153 8.076548 7.510495 8.385477 33 H 5.718739 4.879301 6.807933 6.117384 6.982015 34 H 7.007797 6.400396 8.224686 7.712170 8.538193 35 H 6.181396 4.659496 7.119352 5.839734 6.975838 36 H 7.658284 6.339092 8.712197 7.572631 8.677902 37 H 6.510658 5.580641 7.608169 6.824942 7.748364 38 H 6.868206 5.144688 7.711627 6.218728 7.432162 39 H 8.700413 6.874208 9.570544 7.938389 9.235009 40 H 11.145759 10.182459 12.369983 11.505812 12.538318 41 H 11.131005 9.359764 12.045081 10.421944 11.725703 42 H 9.266493 8.504543 10.391634 9.716132 10.598798 43 H 2.930422 4.309604 4.261900 5.310999 5.293556 44 H 9.746734 8.175768 10.468562 9.017686 10.137323 45 H 1.085439 3.406543 2.134082 3.877620 3.390714 46 H 3.395951 1.084807 3.876742 2.150131 3.399861 47 H 2.149850 3.877276 1.085268 3.411956 2.159109 48 H 3.877656 2.150759 3.412064 1.085358 2.158160 31 32 33 34 35 31 C 0.000000 32 H 9.784426 0.000000 33 H 8.295616 3.306501 0.000000 34 H 9.900262 2.580836 1.778912 0.000000 35 H 8.215632 3.061707 4.279159 4.723041 0.000000 36 H 9.952988 2.503118 4.740389 4.524038 1.775901 37 H 9.055034 2.485601 4.904029 4.856122 1.774405 38 H 8.595920 4.033085 2.560233 3.472792 3.480802 39 H 10.374536 4.300304 4.507081 4.624481 3.482936 40 H 13.887584 4.521513 6.126439 4.665695 6.464480 41 H 12.855814 5.798944 6.571692 6.165699 5.525570 42 H 11.880132 4.722766 3.644846 2.545710 6.707434 43 H 6.627929 5.173975 4.588018 5.249006 5.931070 44 H 11.125642 6.856259 4.778814 5.183759 7.045627 45 H 4.583730 6.843837 5.939098 7.036217 6.639216 46 H 4.599262 5.558617 4.374080 5.884257 3.818957 47 H 2.672602 8.958389 7.707098 9.073596 8.134554 48 H 2.673274 8.038868 6.599387 8.235741 6.066931 36 37 38 39 40 36 H 0.000000 37 H 1.774703 0.000000 38 H 3.977767 4.818517 0.000000 39 H 3.115756 4.658719 2.402213 0.000000 40 H 4.977833 6.192782 6.007245 4.954015 0.000000 41 H 4.495059 6.265197 4.738601 2.502682 4.302398 42 H 6.195410 7.013629 4.497791 5.229779 4.219170 43 H 6.850068 5.677147 6.555668 8.258855 9.369870 44 H 7.088130 8.241578 3.652184 4.473889 6.710451 45 H 7.966226 6.709036 7.407749 9.220733 11.204426 46 H 5.512872 4.983281 4.217657 5.844733 9.406094 47 H 9.696826 8.515588 8.749461 10.633759 13.286161 48 H 7.820968 7.246866 6.299000 7.901272 11.829965 41 42 43 44 45 41 H 0.000000 42 H 5.994922 0.000000 43 H 10.430304 7.576136 0.000000 44 H 5.420413 4.165646 9.274352 0.000000 45 H 11.588104 9.331747 2.286687 10.240051 0.000000 46 H 8.329313 7.904132 4.774111 7.373878 4.297974 47 H 13.102830 11.233541 4.720475 11.423695 2.460865 48 H 10.346893 10.102918 6.330412 8.962997 4.962923 46 47 48 46 H 0.000000 47 H 4.961995 0.000000 48 H 2.486346 4.306108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865376 0.0629396 0.0602609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.1383547617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0840498255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000023 -0.000051 -0.000171 Rot= 1.000000 0.000020 -0.000007 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2298 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1353 251. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935835 A.U. after 7 cycles NFock= 7 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 0.000015324 -0.000008264 0.000037463 2 9 0.000004276 -0.000006049 -0.000001670 3 9 0.000011150 0.000000535 0.000000865 4 8 -0.000011565 -0.000022579 -0.000005630 5 7 0.000000824 -0.000024190 -0.000032246 6 7 -0.000008037 0.000000369 -0.000026903 7 7 -0.000007089 -0.000004690 0.000023866 8 7 -0.000047373 0.000030549 0.000013261 9 7 0.000052871 0.000005594 0.000005085 10 6 0.000034861 0.000036937 -0.000041014 11 6 -0.000016517 -0.000040059 0.000045008 12 6 0.000009196 -0.000013155 0.000022038 13 6 -0.000003008 -0.000017326 0.000062584 14 6 0.000001158 0.000014269 0.000004008 15 6 -0.000005358 0.000025516 -0.000047377 16 6 0.000006069 0.000009808 -0.000026897 17 6 -0.000021946 -0.000004434 -0.000026145 18 6 0.000021931 -0.000009399 0.000010408 19 6 0.000010928 -0.000003542 0.000013374 20 6 0.000031902 0.000015346 -0.000007353 21 6 0.000003756 0.000031057 -0.000000497 22 6 -0.000020923 0.000000303 -0.000011330 23 6 -0.000033420 -0.000005156 0.000011043 24 6 -0.000020398 0.000007192 0.000006623 25 6 0.000016970 -0.000011455 0.000015048 26 6 -0.000002094 -0.000013353 0.000028095 27 6 0.000009461 -0.000004221 -0.000013918 28 6 0.000034289 0.000001437 0.000007245 29 6 -0.000011938 0.000013708 -0.000039463 30 6 0.000024076 -0.000007635 0.000031520 31 6 -0.000092165 -0.000004471 -0.000028020 32 1 -0.000004759 0.000009942 -0.000016013 33 1 -0.000002000 -0.000003424 0.000008408 34 1 0.000012043 0.000005871 0.000005914 35 1 0.000003649 -0.000001796 -0.000013992 36 1 0.000005854 0.000002085 0.000003966 37 1 -0.000001054 0.000004871 0.000003611 38 1 0.000001690 0.000002171 -0.000002099 39 1 -0.000007144 0.000001160 -0.000002512 40 1 -0.000002875 -0.000000385 0.000002072 41 1 -0.000002244 0.000001428 -0.000002381 42 1 0.000010359 -0.000009645 -0.000010204 43 1 -0.000004603 -0.000007194 0.000003514 44 1 0.000001612 -0.000004364 0.000005915 45 1 0.000005255 0.000007808 -0.000016320 46 1 0.000006794 0.000003088 0.000000566 47 1 -0.000006204 -0.000002851 -0.000001309 48 1 -0.000003582 -0.000001409 0.000001797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092165 RMS 0.000019318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067795 RMS 0.000011133 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= -1.32D-07 DEPred=-2.77D-07 R= 4.76D-01 Trust test= 4.76D-01 RLast= 6.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00194 0.00372 0.00525 0.00661 0.00883 Eigenvalues --- 0.01000 0.01189 0.01321 0.01509 0.01677 Eigenvalues --- 0.01700 0.01714 0.01798 0.01865 0.01990 Eigenvalues --- 0.02057 0.02062 0.02123 0.02131 0.02166 Eigenvalues --- 0.02168 0.02171 0.02180 0.02189 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02249 Eigenvalues --- 0.02261 0.02401 0.02435 0.02501 0.02546 Eigenvalues --- 0.02583 0.02739 0.03978 0.04873 0.05133 Eigenvalues --- 0.05471 0.05646 0.05688 0.05907 0.06297 Eigenvalues --- 0.06410 0.07184 0.07953 0.09200 0.12702 Eigenvalues --- 0.14671 0.15943 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16015 0.16051 0.16112 0.16274 0.16887 Eigenvalues --- 0.17257 0.18803 0.20446 0.21965 0.22327 Eigenvalues --- 0.22568 0.22995 0.23346 0.23652 0.24129 Eigenvalues --- 0.24177 0.24512 0.24874 0.24980 0.24993 Eigenvalues --- 0.25038 0.25076 0.25233 0.25768 0.27306 Eigenvalues --- 0.27508 0.28246 0.29132 0.29389 0.29523 Eigenvalues --- 0.31127 0.32379 0.33194 0.34164 0.34401 Eigenvalues --- 0.34452 0.34495 0.34536 0.34804 0.35324 Eigenvalues --- 0.35341 0.35367 0.35392 0.35434 0.35474 Eigenvalues --- 0.35557 0.35804 0.35888 0.35892 0.36072 Eigenvalues --- 0.36602 0.39897 0.41166 0.41546 0.42235 Eigenvalues --- 0.42839 0.43350 0.44635 0.45401 0.45867 Eigenvalues --- 0.46543 0.47077 0.47360 0.47569 0.47629 Eigenvalues --- 0.47842 0.47996 0.48922 0.49404 0.52169 Eigenvalues --- 0.52725 0.53113 0.55148 0.56220 0.60266 Eigenvalues --- 0.62172 0.65228 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.40303427D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77955 0.38426 0.09253 -0.19445 -0.03452 RFO-DIIS coefs: -0.00620 -0.00696 -0.00590 -0.00831 Iteration 1 RMS(Cart)= 0.00104703 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30658 0.00003 -0.00006 0.00009 0.00003 3.30661 R2 3.23741 -0.00002 0.00004 -0.00008 -0.00004 3.23737 R3 2.55913 -0.00000 -0.00001 -0.00001 -0.00001 2.55911 R4 2.53623 -0.00001 0.00001 -0.00001 -0.00000 2.53623 R5 2.66152 -0.00001 0.00002 -0.00001 0.00000 2.66152 R6 1.84543 0.00000 0.00001 -0.00001 0.00001 1.84544 R7 2.55251 -0.00003 0.00005 -0.00010 -0.00004 2.55247 R8 2.72952 0.00002 -0.00001 0.00005 0.00004 2.72956 R9 2.53453 0.00002 -0.00004 0.00005 0.00001 2.53455 R10 2.45094 0.00001 -0.00001 0.00003 0.00002 2.45096 R11 2.59936 0.00002 -0.00004 0.00006 0.00002 2.59938 R12 2.50133 0.00000 -0.00000 0.00001 0.00001 2.50134 R13 2.50090 0.00001 0.00002 -0.00000 0.00002 2.50092 R14 2.55755 0.00001 -0.00003 0.00004 0.00001 2.55756 R15 2.19838 0.00004 -0.00002 0.00004 0.00002 2.19840 R16 2.94156 -0.00000 -0.00005 0.00003 -0.00002 2.94154 R17 2.92852 0.00002 -0.00007 0.00013 0.00006 2.92859 R18 2.89456 0.00000 -0.00007 0.00009 0.00002 2.89459 R19 2.89073 -0.00001 0.00003 -0.00004 -0.00002 2.89072 R20 2.83953 -0.00001 0.00004 -0.00005 -0.00001 2.83952 R21 2.06930 -0.00001 0.00005 -0.00007 -0.00003 2.06928 R22 2.06460 -0.00000 0.00000 -0.00001 -0.00001 2.06459 R23 2.05763 -0.00000 0.00001 -0.00002 -0.00000 2.05763 R24 2.63655 -0.00002 -0.00000 -0.00001 -0.00001 2.63654 R25 2.63768 0.00003 -0.00005 0.00008 0.00003 2.63772 R26 2.06156 0.00001 -0.00002 0.00003 0.00001 2.06157 R27 2.06589 -0.00001 0.00001 -0.00002 -0.00002 2.06587 R28 2.06568 -0.00000 0.00000 -0.00001 -0.00001 2.06567 R29 2.61863 -0.00000 0.00000 -0.00001 -0.00001 2.61862 R30 2.63032 -0.00002 0.00002 -0.00004 -0.00001 2.63031 R31 2.04919 -0.00000 0.00001 -0.00001 -0.00001 2.04918 R32 2.59513 0.00000 0.00000 0.00001 0.00001 2.59514 R33 2.77373 -0.00000 0.00000 0.00000 0.00001 2.77374 R34 2.62443 0.00001 0.00000 0.00002 0.00002 2.62445 R35 2.04814 0.00000 -0.00001 0.00001 0.00001 2.04815 R36 2.62266 0.00002 -0.00003 0.00004 0.00002 2.62268 R37 2.04956 0.00000 -0.00001 0.00002 0.00001 2.04957 R38 2.04240 -0.00001 0.00002 -0.00004 -0.00002 2.04238 R39 2.04307 0.00000 -0.00000 0.00001 0.00000 2.04307 R40 2.65186 0.00002 -0.00003 0.00006 0.00004 2.65190 R41 2.65200 0.00002 -0.00003 0.00006 0.00004 2.65204 R42 2.04309 -0.00001 0.00002 -0.00003 -0.00001 2.04308 R43 2.61871 0.00001 -0.00001 0.00001 0.00000 2.61871 R44 2.05118 -0.00002 0.00002 -0.00005 -0.00003 2.05115 R45 2.61987 -0.00001 0.00001 -0.00003 -0.00002 2.61985 R46 2.04999 -0.00001 0.00001 -0.00003 -0.00002 2.04997 R47 2.65155 0.00001 -0.00001 0.00004 0.00003 2.65158 R48 2.05086 -0.00000 0.00001 -0.00001 -0.00000 2.05085 R49 2.64984 0.00002 -0.00003 0.00005 0.00002 2.64986 R50 2.05103 -0.00000 0.00000 -0.00001 -0.00000 2.05103 R51 2.70025 -0.00003 0.00004 -0.00008 -0.00004 2.70020 A1 1.56149 -0.00001 0.00003 -0.00004 -0.00001 1.56147 A2 1.86050 0.00001 0.00005 -0.00008 -0.00003 1.86047 A3 2.09120 0.00001 0.00004 0.00004 0.00008 2.09127 A4 1.91234 -0.00002 -0.00001 -0.00001 -0.00002 1.91232 A5 2.26736 0.00000 -0.00003 0.00005 0.00002 2.26738 A6 1.95609 -0.00002 0.00005 -0.00008 -0.00003 1.95606 A7 1.79060 0.00001 0.00010 -0.00011 -0.00002 1.79058 A8 1.79032 -0.00004 0.00017 -0.00026 -0.00009 1.79022 A9 1.87891 0.00001 -0.00001 0.00000 -0.00001 1.87890 A10 1.90048 0.00002 0.00001 0.00013 0.00014 1.90062 A11 1.93632 -0.00000 0.00003 0.00004 0.00007 1.93639 A12 1.92272 -0.00002 0.00004 -0.00012 -0.00008 1.92265 A13 1.90876 -0.00001 0.00004 -0.00014 -0.00009 1.90867 A14 1.91637 0.00001 -0.00010 0.00008 -0.00002 1.91635 A15 1.94044 0.00001 0.00003 -0.00001 0.00002 1.94046 A16 1.94555 -0.00000 0.00003 -0.00004 -0.00002 1.94553 A17 1.85772 -0.00001 0.00002 -0.00005 -0.00003 1.85768 A18 1.92554 -0.00000 0.00000 -0.00000 0.00000 1.92554 A19 1.90826 0.00000 -0.00002 0.00002 -0.00000 1.90826 A20 1.88396 0.00001 -0.00006 0.00009 0.00003 1.88399 A21 1.91777 0.00003 -0.00006 0.00017 0.00011 1.91788 A22 1.90218 -0.00000 0.00006 -0.00004 0.00001 1.90219 A23 1.88286 -0.00001 -0.00003 -0.00004 -0.00007 1.88279 A24 1.89833 -0.00000 0.00003 0.00001 0.00004 1.89837 A25 1.95494 -0.00000 -0.00006 0.00003 -0.00003 1.95491 A26 1.90716 -0.00000 0.00007 -0.00014 -0.00007 1.90710 A27 2.14305 -0.00000 -0.00009 0.00006 -0.00003 2.14301 A28 2.10555 0.00001 0.00004 -0.00000 0.00004 2.10559 A29 2.03455 -0.00000 0.00004 -0.00005 -0.00001 2.03454 A30 1.92163 0.00002 -0.00007 0.00016 0.00008 1.92171 A31 1.92865 -0.00000 0.00003 -0.00006 -0.00003 1.92862 A32 1.92320 -0.00001 0.00004 -0.00009 -0.00006 1.92314 A33 1.89887 -0.00000 0.00001 -0.00001 -0.00000 1.89886 A34 1.89665 -0.00000 -0.00001 0.00001 0.00000 1.89666 A35 1.89420 0.00000 0.00000 -0.00001 -0.00000 1.89420 A36 1.98362 0.00001 -0.00003 0.00005 0.00002 1.98364 A37 2.12149 -0.00003 0.00008 -0.00013 -0.00005 2.12144 A38 2.17801 0.00002 -0.00004 0.00007 0.00003 2.17804 A39 2.08188 -0.00001 -0.00003 0.00001 -0.00002 2.08187 A40 2.04578 -0.00000 0.00006 -0.00006 0.00000 2.04579 A41 2.15549 0.00001 -0.00003 0.00005 0.00001 2.15550 A42 2.13203 0.00000 -0.00002 0.00002 0.00000 2.13203 A43 2.05680 0.00001 -0.00002 0.00005 0.00004 2.05683 A44 2.09434 -0.00001 0.00004 -0.00008 -0.00004 2.09430 A45 2.00200 0.00000 -0.00000 0.00001 0.00000 2.00200 A46 2.07404 -0.00000 -0.00002 0.00004 0.00002 2.07405 A47 2.20705 -0.00000 0.00003 -0.00005 -0.00002 2.20703 A48 2.04875 -0.00000 0.00001 -0.00001 -0.00001 2.04875 A49 2.11164 0.00000 -0.00000 0.00001 0.00001 2.11165 A50 2.12279 -0.00000 -0.00000 -0.00000 -0.00001 2.12278 A51 2.06671 -0.00000 -0.00000 -0.00000 -0.00001 2.06671 A52 2.12262 0.00000 -0.00000 -0.00000 -0.00000 2.12261 A53 2.09386 0.00000 0.00000 0.00001 0.00001 2.09387 A54 1.92715 0.00003 -0.00009 0.00016 0.00006 1.92721 A55 2.14127 -0.00003 0.00008 -0.00014 -0.00006 2.14121 A56 2.21474 -0.00000 0.00001 -0.00001 -0.00001 2.21473 A57 1.92156 0.00001 -0.00004 0.00006 0.00002 1.92159 A58 2.10964 -0.00002 0.00003 -0.00008 -0.00005 2.10958 A59 2.25191 0.00000 0.00001 0.00002 0.00003 2.25194 A60 2.06886 0.00001 -0.00002 0.00002 0.00000 2.06886 A61 2.08550 -0.00000 0.00001 -0.00002 -0.00001 2.08549 A62 2.12883 -0.00001 0.00001 -0.00001 0.00000 2.12883 A63 2.12506 0.00000 0.00003 -0.00004 -0.00002 2.12504 A64 2.08203 -0.00000 -0.00001 0.00002 0.00001 2.08204 A65 2.07609 0.00000 -0.00002 0.00002 0.00001 2.07610 A66 2.00415 0.00002 -0.00016 0.00023 0.00007 2.00421 A67 2.12238 -0.00001 0.00008 -0.00013 -0.00005 2.12233 A68 2.15664 -0.00001 0.00008 -0.00010 -0.00002 2.15662 A69 2.10800 -0.00000 0.00001 -0.00001 -0.00000 2.10799 A70 2.09919 0.00001 -0.00001 0.00005 0.00003 2.09922 A71 2.07593 -0.00000 0.00001 -0.00004 -0.00003 2.07590 A72 2.10795 0.00001 -0.00001 0.00003 0.00002 2.10797 A73 2.07304 -0.00000 -0.00002 0.00003 0.00001 2.07305 A74 2.10219 -0.00001 0.00003 -0.00006 -0.00003 2.10216 A75 2.08966 -0.00001 0.00004 -0.00007 -0.00003 2.08963 A76 2.10201 0.00000 0.00001 -0.00002 -0.00001 2.10200 A77 2.09150 0.00001 -0.00004 0.00009 0.00004 2.09155 A78 2.08955 -0.00001 0.00004 -0.00008 -0.00004 2.08950 A79 2.10247 0.00000 -0.00000 0.00000 -0.00000 2.10247 A80 2.09116 0.00001 -0.00004 0.00008 0.00004 2.09120 A81 2.09510 0.00002 -0.00006 0.00011 0.00005 2.09516 A82 2.09322 0.00000 0.00004 -0.00006 -0.00002 2.09321 A83 2.09486 -0.00002 0.00002 -0.00005 -0.00004 2.09482 A84 3.14197 -0.00007 -0.00059 -0.00029 -0.00088 3.14109 A85 3.14107 0.00000 -0.00004 0.00017 0.00012 3.14120 D1 0.00514 0.00000 0.00010 -0.00004 0.00006 0.00520 D2 -3.12433 -0.00000 0.00001 -0.00008 -0.00007 -3.12440 D3 -0.00448 -0.00000 0.00000 -0.00008 -0.00008 -0.00456 D4 3.12529 0.00000 -0.00001 0.00008 0.00006 3.12535 D5 -2.84983 0.00000 -0.00040 0.00005 -0.00035 -2.85018 D6 -0.76553 -0.00001 -0.00035 -0.00002 -0.00037 -0.76591 D7 1.34545 0.00001 -0.00046 0.00019 -0.00027 1.34518 D8 3.00401 0.00001 0.00011 0.00023 0.00034 3.00435 D9 0.01402 -0.00000 0.00010 -0.00024 -0.00014 0.01388 D10 -1.01364 -0.00001 0.00041 -0.00050 -0.00009 -1.01373 D11 1.06488 0.00000 0.00044 -0.00041 0.00004 1.06492 D12 3.13378 -0.00001 0.00054 -0.00062 -0.00007 3.13371 D13 1.94135 0.00000 0.00043 0.00007 0.00050 1.94185 D14 -2.26331 0.00001 0.00047 0.00016 0.00062 -2.26269 D15 -0.19441 -0.00000 0.00056 -0.00005 0.00052 -0.19389 D16 -0.02140 0.00000 -0.00010 0.00030 0.00020 -0.02120 D17 3.12807 -0.00000 -0.00004 0.00013 0.00008 3.12816 D18 -2.99133 -0.00001 -0.00012 -0.00023 -0.00035 -2.99168 D19 0.15815 -0.00001 -0.00007 -0.00040 -0.00047 0.15768 D20 -0.00423 -0.00000 -0.00017 0.00015 -0.00001 -0.00424 D21 3.12479 0.00000 -0.00008 0.00019 0.00011 3.12490 D22 0.00065 -0.00000 0.00017 -0.00022 -0.00005 0.00060 D23 -3.12696 -0.00000 0.00003 -0.00008 -0.00005 -3.12701 D24 -0.00252 -0.00000 -0.00006 0.00010 0.00004 -0.00248 D25 3.13175 0.00000 -0.00004 0.00013 0.00009 3.13184 D26 0.01833 -0.00000 0.00005 -0.00022 -0.00016 0.01817 D27 -3.13156 -0.00000 -0.00000 -0.00004 -0.00004 -3.13160 D28 -0.00975 0.00000 0.00001 0.00007 0.00008 -0.00967 D29 3.13933 -0.00000 -0.00002 0.00004 0.00002 3.13935 D30 -0.92978 0.00001 0.00042 0.00012 0.00054 -0.92924 D31 1.22661 0.00001 0.00046 0.00008 0.00054 1.22715 D32 -3.00641 0.00001 0.00041 0.00013 0.00055 -3.00587 D33 -2.99985 -0.00000 0.00039 0.00003 0.00042 -2.99943 D34 -0.84346 -0.00000 0.00044 -0.00001 0.00043 -0.84304 D35 1.20670 -0.00000 0.00039 0.00004 0.00043 1.20713 D36 1.17555 0.00001 0.00047 0.00009 0.00056 1.17611 D37 -2.95124 0.00001 0.00051 0.00005 0.00056 -2.95068 D38 -0.90108 0.00000 0.00046 0.00010 0.00057 -0.90051 D39 1.23960 0.00001 0.00004 0.00007 0.00011 1.23972 D40 -0.84128 -0.00000 -0.00001 0.00002 0.00001 -0.84127 D41 -2.95114 0.00001 -0.00008 0.00016 0.00008 -2.95106 D42 -2.98678 0.00001 0.00005 0.00008 0.00014 -2.98664 D43 1.21553 0.00001 0.00000 0.00003 0.00003 1.21556 D44 -0.89434 0.00001 -0.00007 0.00017 0.00011 -0.89423 D45 -0.88357 -0.00000 0.00006 -0.00011 -0.00004 -0.88361 D46 -2.96445 -0.00001 0.00001 -0.00016 -0.00015 -2.96460 D47 1.20887 -0.00000 -0.00005 -0.00002 -0.00007 1.20880 D48 -3.05185 -0.00001 -0.00015 -0.00013 -0.00028 -3.05213 D49 0.07993 -0.00001 -0.00013 -0.00011 -0.00024 0.07969 D50 1.16138 -0.00001 -0.00018 -0.00007 -0.00025 1.16113 D51 -1.99003 -0.00001 -0.00016 -0.00005 -0.00021 -1.99023 D52 -0.95027 0.00001 -0.00019 0.00011 -0.00008 -0.95035 D53 2.18152 0.00002 -0.00017 0.00013 -0.00004 2.18147 D54 1.11602 0.00000 -0.00010 0.00010 -0.00000 1.11602 D55 -0.98205 -0.00000 -0.00009 0.00005 -0.00004 -0.98209 D56 -3.07532 0.00000 -0.00014 0.00015 0.00002 -3.07530 D57 -1.05175 0.00000 -0.00016 0.00016 0.00000 -1.05175 D58 3.13337 0.00000 -0.00014 0.00011 -0.00004 3.13333 D59 1.04010 0.00000 -0.00019 0.00021 0.00002 1.04012 D60 -3.12108 -0.00000 -0.00007 0.00004 -0.00003 -3.12111 D61 1.06404 -0.00001 -0.00006 -0.00001 -0.00007 1.06397 D62 -1.02923 -0.00000 -0.00011 0.00010 -0.00001 -1.02924 D63 1.88218 -0.00001 -0.00047 0.00001 -0.00046 1.88172 D64 -1.24589 -0.00001 -0.00057 -0.00003 -0.00060 -1.24649 D65 -2.23618 -0.00000 -0.00042 -0.00003 -0.00045 -2.23662 D66 0.91894 -0.00000 -0.00052 -0.00007 -0.00058 0.91835 D67 -0.15205 0.00000 -0.00047 0.00004 -0.00043 -0.15248 D68 3.00306 -0.00000 -0.00057 0.00001 -0.00057 3.00249 D69 -0.00571 -0.00000 -0.00007 0.00003 -0.00004 -0.00575 D70 3.12755 0.00000 0.00002 -0.00001 0.00001 3.12756 D71 -3.13787 -0.00001 -0.00009 0.00001 -0.00008 -3.13794 D72 -0.00461 -0.00000 -0.00000 -0.00003 -0.00003 -0.00464 D73 -3.12991 0.00000 -0.00005 0.00008 0.00003 -3.12988 D74 0.01848 -0.00000 -0.00002 0.00003 0.00001 0.01849 D75 0.00246 0.00000 -0.00003 0.00010 0.00007 0.00253 D76 -3.13233 0.00000 -0.00001 0.00005 0.00004 -3.13229 D77 3.13650 0.00000 0.00010 -0.00008 0.00003 3.13653 D78 -0.00259 0.00000 0.00007 -0.00005 0.00002 -0.00256 D79 0.00308 -0.00000 0.00002 -0.00004 -0.00002 0.00306 D80 -3.13601 -0.00000 -0.00001 -0.00001 -0.00002 -3.13603 D81 0.00101 -0.00000 0.00004 -0.00011 -0.00006 0.00095 D82 -3.14103 -0.00000 -0.00001 0.00001 -0.00000 -3.14104 D83 3.13567 -0.00000 0.00002 -0.00005 -0.00004 3.13563 D84 -0.00638 0.00000 -0.00004 0.00006 0.00002 -0.00636 D85 0.00322 0.00000 -0.00009 0.00019 0.00009 0.00331 D86 -3.12532 -0.00000 -0.00008 0.00001 -0.00007 -3.12539 D87 3.12958 0.00000 0.00006 0.00003 0.00009 3.12967 D88 0.00105 -0.00000 0.00007 -0.00014 -0.00007 0.00098 D89 -2.96010 -0.00000 -0.00025 -0.00032 -0.00057 -2.96067 D90 0.18399 -0.00001 -0.00017 -0.00050 -0.00067 0.18332 D91 0.19728 -0.00000 -0.00040 -0.00016 -0.00056 0.19672 D92 -2.94181 -0.00001 -0.00032 -0.00034 -0.00066 -2.94247 D93 -3.14099 -0.00000 0.00005 -0.00008 -0.00003 -3.14102 D94 0.00073 0.00000 -0.00001 0.00003 0.00002 0.00075 D95 -0.00192 -0.00000 0.00008 -0.00011 -0.00003 -0.00194 D96 3.13980 0.00000 0.00002 0.00001 0.00003 3.13983 D97 3.13902 0.00000 -0.00008 0.00015 0.00007 3.13910 D98 -0.00269 0.00000 -0.00002 0.00003 0.00001 -0.00268 D99 -0.00212 0.00000 -0.00003 0.00004 0.00001 -0.00211 D100 3.13935 -0.00000 0.00003 -0.00008 -0.00004 3.13930 D101 -3.13062 -0.00000 0.00003 -0.00014 -0.00011 -3.13073 D102 0.02443 -0.00000 0.00003 -0.00017 -0.00015 0.02429 D103 0.00848 0.00000 -0.00004 0.00003 -0.00001 0.00847 D104 -3.11965 -0.00000 -0.00005 0.00000 -0.00005 -3.11970 D105 3.13233 0.00000 -0.00004 0.00014 0.00010 3.13244 D106 -0.00577 0.00000 -0.00004 0.00015 0.00011 -0.00566 D107 -0.00683 -0.00000 0.00004 -0.00003 0.00001 -0.00682 D108 3.13826 -0.00000 0.00003 -0.00002 0.00001 3.13827 D109 -0.00438 -0.00000 0.00002 -0.00002 0.00000 -0.00438 D110 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D111 3.12392 0.00000 0.00003 0.00001 0.00004 3.12396 D112 -0.01114 0.00000 0.00000 0.00003 0.00004 -0.01110 D113 0.00112 0.00000 -0.00001 0.00001 0.00000 0.00112 D114 -3.13823 -0.00000 0.00000 -0.00001 -0.00001 -3.13824 D115 3.13916 0.00000 -0.00001 0.00000 -0.00000 3.13916 D116 -0.00019 -0.00000 0.00000 -0.00002 -0.00002 -0.00020 D117 -0.00146 0.00000 0.00000 0.00000 0.00001 -0.00146 D118 -3.14021 0.00000 -0.00001 0.00003 0.00002 -3.14019 D119 3.13364 -0.00000 0.00003 -0.00002 0.00001 3.13364 D120 -0.00511 0.00000 0.00002 0.00001 0.00002 -0.00509 D121 0.00309 -0.00000 -0.00001 0.00000 -0.00001 0.00308 D122 -3.14135 -0.00000 0.00000 -0.00002 -0.00002 -3.14137 D123 -3.14074 0.00000 -0.00002 0.00003 0.00001 -3.14073 D124 -0.00199 -0.00000 -0.00001 0.00000 -0.00001 -0.00200 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004335 0.000006 NO RMS Displacement 0.001047 0.000004 NO Predicted change in Energy=-1.117347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756945 -1.643858 2.626171 2 9 0 -3.560441 -0.996730 1.758577 3 9 0 -6.956367 -0.901516 -1.469082 4 8 0 -0.769785 0.266090 -1.211548 5 7 0 -2.127488 1.985601 0.758185 6 7 0 1.553523 -1.072999 0.258769 7 7 0 -1.847195 2.694323 -0.356966 8 7 0 -3.715856 3.485350 0.628354 9 7 0 8.604838 0.948048 -1.738095 10 6 0 -1.495702 -0.219773 -0.106730 11 6 0 -0.874933 -1.587660 0.301346 12 6 0 -1.371272 0.792556 1.060063 13 6 0 -2.971414 -0.418798 -0.465788 14 6 0 -0.802711 -2.540241 -0.893377 15 6 0 0.486485 -1.413268 0.912865 16 6 0 -3.933679 -0.792030 0.472998 17 6 0 -3.418896 -0.218314 -1.772646 18 6 0 2.652114 -0.969076 1.079979 19 6 0 -5.274866 -0.960503 0.167989 20 6 0 -4.754535 -0.376842 -2.130875 21 6 0 -3.248736 2.459279 1.321494 22 6 0 2.407195 -1.241404 2.403522 23 6 0 -5.662572 -0.745436 -1.148139 24 6 0 3.938532 -0.572914 0.494636 25 6 0 -2.828314 3.582269 -0.388787 26 6 0 5.136492 -0.653061 1.221125 27 6 0 3.975086 -0.098165 -0.825516 28 6 0 6.338117 -0.261509 0.652682 29 6 0 5.171592 0.294563 -1.405301 30 6 0 6.360820 0.216186 -0.666459 31 6 0 7.597641 0.619488 -1.257507 32 1 0 -1.535588 -2.012461 1.064324 33 1 0 -0.319117 1.060111 1.182610 34 1 0 -1.749731 0.384862 1.996092 35 1 0 -0.130697 -2.138618 -1.653138 36 1 0 -1.793333 -2.675769 -1.335437 37 1 0 -0.427724 -3.516509 -0.575307 38 1 0 -0.979210 1.216979 -1.286584 39 1 0 -2.686694 0.063743 -2.521112 40 1 0 -5.989078 -1.246665 0.931341 41 1 0 -5.092617 -0.219265 -3.149304 42 1 0 -3.673300 2.036867 2.221164 43 1 0 3.090107 -1.216820 3.241322 44 1 0 -2.894989 4.325047 -1.171557 45 1 0 5.136033 -1.036159 2.236695 46 1 0 3.047829 -0.040333 -1.385549 47 1 0 7.261574 -0.327724 1.218937 48 1 0 5.193513 0.663876 -2.425658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450991 0.000000 3 F 8.764551 4.686060 0.000000 4 O 4.550483 4.266629 6.301065 0.000000 5 N 4.998230 3.456651 6.050970 2.946171 0.000000 6 N 2.562228 5.329903 8.685223 3.058227 4.811890 7 N 5.873710 4.586350 6.345904 2.790598 1.350709 8 N 7.092672 4.624997 5.843350 4.735842 2.188382 9 N 9.346348 12.806361 15.673045 9.414132 11.067553 10 C 3.817223 2.888976 5.669183 1.408418 2.451714 11 C 2.840950 3.112022 6.370954 2.395056 3.813894 12 C 3.594178 2.912375 6.360797 2.408146 1.444420 13 C 4.996163 2.372500 4.137568 2.423303 2.826916 14 C 3.952626 4.125574 6.394086 2.824502 4.996592 15 C 1.749783 4.155280 7.831450 2.985229 4.290581 16 C 5.231034 1.354223 3.594483 3.737317 3.325491 17 C 6.230523 3.618771 3.615608 2.750866 3.595842 18 C 2.537264 6.249568 9.941086 4.299549 5.628344 19 C 6.549228 2.338918 2.347536 4.868614 4.351304 20 C 7.389941 4.115575 2.358245 4.139656 4.563899 21 C 5.880765 3.497456 5.729641 4.167922 1.341225 22 C 1.713144 6.007370 10.138485 5.043260 5.803795 23 C 7.500852 3.595983 1.342115 4.996655 4.856897 24 C 3.976538 7.616545 11.075332 5.077720 6.588782 25 C 7.018295 5.110227 6.189684 3.988925 2.087116 26 C 4.704919 8.720299 12.390972 6.453437 7.742239 27 C 4.965858 8.016803 10.979809 4.774464 6.640150 28 C 6.079065 9.987243 13.477938 7.367224 8.759401 29 C 6.284851 9.376885 12.186963 5.944604 7.798516 30 C 6.760517 10.285105 13.388089 7.151583 8.787025 31 C 8.185402 11.670978 14.634800 8.375012 10.025338 32 H 2.798382 2.369331 6.085819 3.310264 4.053217 33 H 3.248573 3.881818 7.411649 2.562336 2.075300 34 H 3.285746 2.289952 6.385237 3.356092 2.058514 35 H 4.398317 4.970599 6.939313 2.527065 5.177918 36 H 4.823184 3.938879 5.461022 3.117296 5.120867 37 H 3.893550 4.648679 7.089443 3.850956 5.911058 38 H 5.148619 4.564676 6.344110 0.976565 2.467874 39 H 6.424102 4.494861 4.502067 2.330330 3.841880 40 H 6.966997 2.577802 2.610901 5.841354 5.038790 41 H 8.342839 5.199933 2.600419 4.762073 5.377908 42 H 5.773979 3.070738 5.747220 4.832138 2.128960 43 H 2.450391 6.817387 11.100404 6.076664 6.606419 44 H 7.961608 6.111450 6.625728 4.581836 3.128254 45 H 4.438175 8.709697 12.648204 6.961675 8.004733 46 H 4.890127 7.380343 10.041541 3.833843 5.956837 47 H 6.784004 10.856095 14.481178 8.412051 9.680818 48 H 7.108428 9.843635 12.287598 6.098624 8.092025 6 7 8 9 10 6 N 0.000000 7 N 5.112409 0.000000 8 N 6.977212 2.255764 0.000000 9 N 7.602180 10.686533 12.799901 0.000000 10 C 3.187375 2.945865 4.381479 10.297867 0.000000 11 C 2.482757 4.440051 5.823505 10.022733 1.556598 12 C 3.560448 2.418924 3.596469 10.362269 1.549741 13 C 4.629040 3.311682 4.122343 11.725896 1.531750 14 C 3.005342 5.364638 6.863659 10.068947 2.546296 15 C 1.296994 4.891916 6.460424 8.860646 2.528453 16 C 5.498565 4.146917 4.285739 12.850338 2.570465 17 C 5.438941 3.599701 4.423812 12.080222 2.544396 18 C 1.375532 5.977381 7.784402 6.859433 4.378825 19 C 6.829919 5.038081 4.733714 14.139374 3.860859 20 C 6.781344 4.586004 4.858880 13.430653 3.839508 21 C 6.055415 2.199271 1.323430 12.334995 3.505748 22 C 2.314537 6.419508 7.936320 7.769008 4.751600 23 C 7.359260 5.197595 4.984493 14.379670 4.327084 24 C 2.448262 6.698858 8.664701 5.391922 5.478800 25 C 6.425834 1.323652 1.353403 11.810026 4.038680 26 C 3.733651 7.903622 9.789887 4.832179 6.777680 27 C 2.826649 6.474294 8.608478 4.833422 5.519145 28 C 4.868884 8.761032 10.729489 3.509540 7.870653 29 C 4.210675 7.491411 9.659380 3.510693 6.812022 30 C 5.062425 8.579537 10.672552 2.592227 7.888491 31 C 6.457164 9.711892 11.822218 1.163341 9.204213 32 H 3.327779 4.926559 5.930393 10.929154 2.141656 33 H 2.985033 2.715873 4.210322 9.390424 2.164452 34 H 4.006885 3.298484 3.917829 11.021725 2.202719 35 H 2.761799 5.289967 7.048942 9.265220 2.817195 36 H 4.038788 5.458772 6.746255 11.018899 2.762286 37 H 3.254499 6.374716 7.828578 10.142560 3.496943 38 H 3.747913 1.949393 4.037540 9.598445 1.929527 39 H 5.196091 3.508309 4.762951 11.353140 2.707043 40 H 7.574519 5.860573 5.258451 14.997501 4.724672 41 H 7.517645 5.178697 5.467205 13.819348 4.711162 42 H 6.390769 3.227021 2.153360 12.946579 3.905565 43 H 3.358184 7.254080 8.675203 7.739089 5.764825 44 H 7.139607 2.102544 2.149092 11.998796 4.873115 45 H 4.092423 8.331209 10.069098 5.636367 7.080822 46 H 2.450129 5.700665 7.888832 5.655222 4.723479 47 H 5.836026 9.725528 11.635819 3.489412 8.857704 48 H 4.844833 7.614051 9.831813 3.491509 7.134694 11 12 13 14 15 11 C 0.000000 12 C 2.547044 0.000000 13 C 2.519914 2.521122 0.000000 14 C 1.529702 3.904705 3.063759 0.000000 15 C 1.502607 2.887661 3.853144 2.488896 0.000000 16 C 3.165188 3.069444 1.395197 3.837470 4.485228 17 C 3.556445 3.638525 1.395819 3.606782 4.887933 18 C 3.664556 4.392195 5.858009 4.277676 2.217021 19 C 4.446406 4.371163 2.449696 4.860271 5.826921 20 C 4.736359 4.795419 2.440040 4.672109 6.148725 21 C 4.801391 2.524120 3.399207 5.990316 5.395875 22 C 3.912978 4.496519 6.151346 4.781215 2.437359 23 C 5.072656 5.065257 2.795465 5.186952 6.519558 24 C 4.923059 5.511645 6.978074 5.317550 3.577392 25 C 5.569574 3.464771 4.004366 6.468601 6.134948 26 C 6.152780 6.668339 8.284848 6.580783 4.721811 27 C 5.197220 5.738669 6.963194 5.366161 4.113611 28 C 7.342357 7.791771 9.377798 7.653388 5.969576 29 C 6.558649 7.009642 8.228008 6.632532 5.499164 30 C 7.519749 7.943445 9.355964 7.678903 6.297395 31 C 8.893032 9.265121 10.649403 8.982338 7.707862 32 H 1.095015 2.809829 2.634882 2.155981 2.114416 33 H 2.845391 1.092535 3.455296 4.184031 2.615217 34 H 2.743770 1.088851 2.863430 4.219253 3.067134 35 H 2.162741 4.182376 3.526649 1.090936 2.737046 36 H 2.169447 4.236252 2.690369 1.093213 3.441852 37 H 2.165404 4.704547 4.009759 1.093107 2.733873 38 H 3.224654 2.416733 2.705245 3.781860 3.728812 39 H 3.738433 3.884111 2.130322 3.602727 4.903348 40 H 5.164073 5.049666 3.426898 5.648126 6.477732 41 H 5.618572 5.708849 3.426452 5.373958 7.003802 42 H 4.965255 2.862830 3.707107 6.236229 5.560475 43 H 4.950002 5.357181 7.149933 5.831056 3.498450 44 H 6.419516 4.447509 4.796668 7.182422 6.979072 45 H 6.338883 6.861026 8.568270 6.879556 4.849024 46 H 4.541794 5.118903 6.100859 4.617189 3.705150 47 H 8.284452 8.706680 10.371144 8.624952 6.868326 48 H 7.023674 7.433922 8.466363 6.969143 6.133218 16 17 18 19 20 16 C 0.000000 17 C 2.374251 0.000000 18 C 6.616074 6.749687 0.000000 19 C 1.385712 2.785953 7.979274 0.000000 20 C 2.761583 1.391902 8.094366 2.428205 0.000000 21 C 3.429301 4.095383 6.828761 4.138923 4.714855 22 C 6.643458 7.240886 1.373287 8.005659 8.520481 23 C 2.370512 2.387875 8.610953 1.388798 1.387863 24 C 7.875289 7.707013 1.467801 9.227330 9.083014 25 C 4.593365 4.087577 7.273727 5.189643 4.734951 26 C 9.102033 9.074488 2.508371 10.469002 10.447230 27 C 8.044634 7.455364 2.477832 9.343034 8.831075 28 C 10.287056 10.054024 3.777546 11.644093 11.437151 29 C 9.360270 8.613621 3.757814 10.638559 9.975231 30 C 10.406323 9.851664 4.267246 11.724764 11.227079 31 C 11.745568 11.060351 5.696105 13.047216 12.423031 32 H 2.754987 3.848924 4.315756 3.986507 4.821428 33 H 4.122988 4.469512 3.599493 5.447181 5.719873 34 H 2.911102 4.165731 4.695599 4.192678 5.161481 35 H 4.560309 3.809738 4.072075 5.582735 4.971113 36 H 3.376387 2.978706 5.339385 4.162152 3.832298 37 H 4.562175 4.610728 4.326060 5.529959 5.567638 38 H 3.982604 2.872001 4.854479 5.030892 4.184037 39 H 3.354403 1.084379 6.522073 3.870269 2.149969 40 H 2.154400 3.869740 8.646927 1.083833 3.414360 41 H 3.846072 2.167148 8.856066 3.403979 1.084586 42 H 3.335647 4.593591 7.095692 3.970487 5.092671 43 H 7.561589 8.276715 2.219149 8.915372 9.544866 44 H 5.474297 4.612799 7.991715 5.949390 5.146451 45 H 9.242829 9.483169 2.740866 10.614711 10.832068 46 H 7.263656 6.480745 2.664203 8.516305 7.845102 47 H 11.229678 11.092068 4.655938 12.596318 12.474394 48 H 9.686459 8.682066 4.627605 10.906538 10.006680 21 22 23 24 25 21 C 0.000000 22 C 6.845099 0.000000 23 C 4.711251 8.830708 0.000000 24 C 7.844406 2.536872 9.742159 0.000000 25 C 2.088761 7.646919 5.228639 7.989755 0.000000 26 C 8.944763 3.032042 11.056298 1.403325 9.163404 27 C 7.958251 3.767223 9.664755 1.403397 7.747424 28 C 9.987880 4.413365 12.144697 2.424864 9.994136 29 C 9.111714 4.950578 10.887003 2.425431 8.708663 30 C 10.066130 5.213493 12.071399 2.799696 9.790189 31 C 11.299556 6.618670 13.330724 4.228582 10.873513 32 H 4.795568 4.234798 4.851014 5.688834 5.923148 33 H 3.249557 3.770991 6.102860 4.611687 3.889298 34 H 2.646754 4.482273 5.145297 5.960540 4.132119 35 H 6.301687 4.868509 5.726920 4.860348 6.450138 36 H 5.962063 5.803589 4.328080 6.373808 6.413297 37 H 6.875027 4.699606 5.950681 5.373427 7.496017 38 H 3.673708 5.579271 5.079775 5.528168 3.133660 39 H 4.562905 7.204383 3.375749 7.307098 4.116660 40 H 4.625550 8.524361 2.163810 9.960024 5.920454 41 H 5.528339 9.387535 2.146245 9.744999 5.215284 42 H 1.080783 6.910335 4.801105 8.229935 3.148669 43 H 7.574983 1.081149 9.803007 2.945968 8.440181 44 H 3.133933 8.478191 5.776666 8.571069 1.081154 45 H 9.130171 2.741627 11.320401 2.164111 9.573602 46 H 7.295400 4.026170 8.742117 2.147577 6.974657 47 H 10.874029 5.079670 13.145762 3.409888 10.939774 48 H 9.409367 5.891913 11.021469 3.410680 8.775851 26 27 28 29 30 26 C 0.000000 27 C 2.417750 0.000000 28 C 1.385764 2.792073 0.000000 29 C 2.792371 1.386367 2.430081 0.000000 30 C 2.411958 2.411606 1.403155 1.402245 0.000000 31 C 3.717560 3.718138 2.451811 2.452168 1.428886 32 H 6.810963 6.132174 8.076541 7.510505 8.385448 33 H 5.718402 4.879996 6.807810 6.118108 6.982323 34 H 7.006991 6.400649 8.224101 7.712480 8.538071 35 H 6.181550 4.658955 7.119404 5.839184 6.975560 36 H 7.658318 6.338668 8.712161 7.572181 8.677623 37 H 6.510531 5.579643 7.607864 6.823892 7.747622 38 H 6.869314 5.146575 7.712974 6.220717 7.433853 39 H 8.701746 6.876086 9.572146 7.940464 9.236908 40 H 11.145163 10.182836 12.369637 11.506339 12.538456 41 H 11.132093 9.361511 12.046517 10.423989 11.727546 42 H 9.265432 8.505199 10.390916 9.716943 10.598905 43 H 2.930309 4.309727 4.261836 5.311117 5.293564 44 H 9.747368 8.178170 10.469699 9.020486 10.139421 45 H 1.085424 3.406577 2.134053 3.877656 3.390689 46 H 3.395983 1.084798 3.876765 2.150097 3.399824 47 H 2.149842 3.877305 1.085265 3.412021 2.159147 48 H 3.877706 2.150750 3.412131 1.085358 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.784372 0.000000 33 H 8.295986 3.306735 0.000000 34 H 9.900218 2.580931 1.778867 0.000000 35 H 8.215284 3.061738 4.278884 4.722933 0.000000 36 H 9.952646 2.503051 4.740324 4.524207 1.775900 37 H 9.054190 2.485541 4.903828 4.855974 1.774409 38 H 8.597686 4.033065 2.560713 3.473051 3.480570 39 H 10.376564 4.300119 4.507297 4.624516 3.483804 40 H 13.887855 4.520807 6.126402 4.665580 6.464962 41 H 12.857879 5.798506 6.571802 6.165626 5.526579 42 H 11.880413 4.722832 3.644610 2.545564 6.707826 43 H 6.627922 5.173917 4.587540 5.247858 5.931192 44 H 11.128065 6.856468 4.778810 5.183694 7.046432 45 H 4.583680 6.843840 5.938359 7.034979 6.639629 46 H 4.599190 5.558676 4.375243 5.884969 3.818041 47 H 2.672626 8.958365 7.706769 9.072781 8.134730 48 H 2.673271 8.038878 6.600432 8.236404 6.066133 36 37 38 39 40 36 H 0.000000 37 H 1.774691 0.000000 38 H 3.977269 4.818294 0.000000 39 H 3.115902 4.659110 2.401981 0.000000 40 H 4.978444 6.192805 6.007288 4.954023 0.000000 41 H 4.495531 6.265660 4.738421 2.502636 4.302424 42 H 6.196178 7.013843 4.498292 5.230276 4.219959 43 H 6.850054 5.677180 6.556268 8.259353 9.368485 44 H 7.088860 8.242142 3.652880 4.474751 6.711151 45 H 7.966465 6.709314 7.408530 9.221798 11.203408 46 H 5.512248 4.981944 4.219913 5.846801 9.406854 47 H 9.696879 8.515455 8.750672 10.635283 13.285591 48 H 7.820346 7.245531 6.301263 7.903602 11.830889 41 42 43 44 45 41 H 0.000000 42 H 5.995541 0.000000 43 H 10.430349 7.574356 0.000000 44 H 5.421422 4.165585 9.274005 0.000000 45 H 11.588856 9.329955 2.286422 10.239923 0.000000 46 H 8.331249 7.905486 4.774290 7.376952 4.298013 47 H 13.104172 11.232417 4.720346 11.424469 2.460819 48 H 10.349303 10.104376 6.330560 8.966650 4.962958 46 47 48 46 H 0.000000 47 H 4.962014 0.000000 48 H 2.486302 4.306184 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865868 0.0629293 0.0602566 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0860429927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0317420928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000030 -0.000050 0.000104 Rot= 1.000000 0.000012 -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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2780 2534. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2394 720. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935845 A.U. after 7 cycles NFock= 7 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 0.000010123 -0.000005465 0.000027897 2 9 -0.000000300 -0.000004935 0.000008053 3 9 0.000011155 0.000002797 0.000002217 4 8 -0.000030972 0.000013314 0.000007287 5 7 0.000002666 -0.000016209 -0.000013472 6 7 -0.000015173 -0.000002180 -0.000009708 7 7 -0.000010842 -0.000015757 0.000001735 8 7 -0.000006310 0.000012986 0.000018290 9 7 0.000015254 0.000011363 -0.000013360 10 6 0.000012776 0.000030599 -0.000024537 11 6 -0.000000563 -0.000030610 0.000032954 12 6 -0.000003265 0.000002083 0.000009975 13 6 0.000003805 -0.000006728 0.000038055 14 6 0.000001574 0.000012474 0.000003376 15 6 0.000005063 0.000006625 -0.000046963 16 6 0.000006975 0.000012002 -0.000027073 17 6 -0.000012818 0.000000266 -0.000010489 18 6 0.000023826 0.000006036 0.000010628 19 6 0.000000784 -0.000001413 0.000002250 20 6 0.000023614 0.000008931 -0.000003721 21 6 -0.000011736 0.000003943 0.000005939 22 6 -0.000012791 -0.000005454 -0.000011022 23 6 -0.000027374 -0.000007964 0.000011695 24 6 -0.000013590 0.000001972 -0.000001631 25 6 0.000016613 0.000000208 -0.000010403 26 6 -0.000008946 -0.000005215 0.000007150 27 6 0.000003157 -0.000007706 0.000002933 28 6 0.000023651 0.000004821 -0.000005453 29 6 -0.000004830 0.000006501 -0.000014720 30 6 -0.000001224 0.000003082 -0.000000461 31 6 -0.000018686 -0.000017876 0.000016030 32 1 0.000001132 0.000005518 -0.000009483 33 1 -0.000000178 0.000000085 0.000000756 34 1 0.000010838 0.000000265 0.000004300 35 1 -0.000000264 -0.000001486 -0.000005153 36 1 -0.000000391 0.000001658 -0.000000287 37 1 -0.000000463 0.000000509 0.000001368 38 1 0.000011677 -0.000008450 0.000005081 39 1 -0.000002865 0.000001392 -0.000002372 40 1 -0.000000470 -0.000000014 0.000000676 41 1 -0.000002182 0.000001127 0.000001271 42 1 0.000004254 -0.000011420 -0.000003561 43 1 -0.000002763 -0.000005429 0.000000340 44 1 0.000000569 0.000000605 0.000003290 45 1 0.000003118 0.000003578 -0.000008521 46 1 -0.000000325 0.000001029 0.000000915 47 1 -0.000003233 -0.000000683 -0.000004763 48 1 -0.000000070 -0.000000777 0.000002691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046963 RMS 0.000011762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038933 RMS 0.000006436 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= -9.92D-08 DEPred=-1.12D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 2.96D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00235 0.00368 0.00515 0.00669 0.00891 Eigenvalues --- 0.01003 0.01164 0.01328 0.01511 0.01676 Eigenvalues --- 0.01713 0.01760 0.01796 0.01955 0.01991 Eigenvalues --- 0.02056 0.02063 0.02123 0.02131 0.02166 Eigenvalues --- 0.02168 0.02172 0.02176 0.02192 0.02198 Eigenvalues --- 0.02202 0.02221 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02412 0.02448 0.02503 0.02551 Eigenvalues --- 0.02725 0.02804 0.03982 0.04892 0.05147 Eigenvalues --- 0.05488 0.05639 0.05687 0.05901 0.06237 Eigenvalues --- 0.06678 0.07878 0.08370 0.09205 0.12712 Eigenvalues --- 0.14691 0.15922 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16022 0.16083 0.16243 0.16905 Eigenvalues --- 0.17299 0.19042 0.20479 0.21959 0.22324 Eigenvalues --- 0.22567 0.23228 0.23524 0.23663 0.24065 Eigenvalues --- 0.24174 0.24658 0.24716 0.24919 0.24996 Eigenvalues --- 0.25002 0.25174 0.25692 0.25888 0.27299 Eigenvalues --- 0.27512 0.28383 0.29347 0.29370 0.30236 Eigenvalues --- 0.32178 0.32975 0.33689 0.34229 0.34450 Eigenvalues --- 0.34467 0.34495 0.34584 0.34802 0.35277 Eigenvalues --- 0.35338 0.35347 0.35392 0.35439 0.35474 Eigenvalues --- 0.35560 0.35876 0.35890 0.35950 0.36083 Eigenvalues --- 0.36643 0.40922 0.41407 0.41555 0.42256 Eigenvalues --- 0.42850 0.43305 0.44820 0.45284 0.46059 Eigenvalues --- 0.46523 0.46905 0.47362 0.47567 0.47706 Eigenvalues --- 0.47902 0.48455 0.49188 0.49509 0.51981 Eigenvalues --- 0.52786 0.53586 0.55263 0.56179 0.60459 Eigenvalues --- 0.62253 0.65321 1.25788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.58417725D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35029 -0.15944 -0.12676 -0.05721 -0.02424 RFO-DIIS coefs: 0.01889 0.00268 -0.00026 -0.00394 0.00000 Iteration 1 RMS(Cart)= 0.00077559 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30661 0.00002 -0.00002 0.00009 0.00007 3.30668 R2 3.23737 -0.00001 -0.00002 -0.00002 -0.00003 3.23734 R3 2.55911 0.00001 -0.00002 0.00003 0.00001 2.55912 R4 2.53623 -0.00001 0.00002 -0.00004 -0.00002 2.53620 R5 2.66152 -0.00002 0.00001 -0.00005 -0.00004 2.66149 R6 1.84544 -0.00001 0.00001 -0.00002 -0.00001 1.84543 R7 2.55247 -0.00001 -0.00003 -0.00001 -0.00003 2.55243 R8 2.72956 -0.00001 0.00003 -0.00005 -0.00001 2.72954 R9 2.53455 0.00001 -0.00000 0.00001 0.00001 2.53456 R10 2.45096 -0.00000 0.00002 -0.00002 -0.00000 2.45096 R11 2.59938 0.00002 -0.00000 0.00003 0.00003 2.59941 R12 2.50134 -0.00000 0.00001 -0.00001 -0.00000 2.50134 R13 2.50092 0.00001 0.00001 0.00000 0.00001 2.50093 R14 2.55756 0.00002 -0.00001 0.00003 0.00002 2.55758 R15 2.19840 0.00002 0.00001 0.00001 0.00002 2.19841 R16 2.94154 0.00002 -0.00003 0.00007 0.00003 2.94158 R17 2.92859 -0.00002 0.00003 -0.00005 -0.00002 2.92856 R18 2.89459 -0.00000 0.00003 -0.00003 -0.00001 2.89458 R19 2.89072 -0.00001 -0.00000 -0.00003 -0.00003 2.89069 R20 2.83952 -0.00001 0.00000 -0.00002 -0.00002 2.83950 R21 2.06928 -0.00001 -0.00001 -0.00002 -0.00003 2.06925 R22 2.06459 -0.00000 -0.00000 0.00000 -0.00000 2.06459 R23 2.05763 -0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63654 -0.00001 0.00002 -0.00005 -0.00002 2.63652 R25 2.63772 0.00001 0.00000 0.00003 0.00003 2.63775 R26 2.06157 0.00000 0.00000 0.00000 0.00001 2.06158 R27 2.06587 -0.00000 -0.00001 0.00000 -0.00001 2.06587 R28 2.06567 0.00000 -0.00001 0.00000 -0.00000 2.06567 R29 2.61862 0.00000 -0.00001 0.00000 -0.00000 2.61861 R30 2.63031 -0.00001 0.00001 -0.00003 -0.00002 2.63029 R31 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00001 -0.00001 0.00000 2.59514 R33 2.77374 -0.00001 0.00001 -0.00001 -0.00000 2.77374 R34 2.62445 -0.00000 0.00001 0.00000 0.00001 2.62446 R35 2.04815 -0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62268 0.00001 -0.00001 0.00003 0.00003 2.62271 R37 2.04957 0.00000 0.00000 0.00000 0.00001 2.04958 R38 2.04238 -0.00000 -0.00001 -0.00000 -0.00001 2.04237 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65190 0.00001 0.00002 0.00000 0.00002 2.65192 R41 2.65204 -0.00000 0.00002 -0.00000 0.00001 2.65205 R42 2.04308 -0.00000 -0.00001 0.00000 -0.00000 2.04308 R43 2.61871 0.00001 -0.00001 0.00002 0.00002 2.61873 R44 2.05115 -0.00001 -0.00001 -0.00002 -0.00003 2.05113 R45 2.61985 0.00000 -0.00001 -0.00000 -0.00001 2.61985 R46 2.04997 -0.00000 -0.00001 -0.00000 -0.00001 2.04996 R47 2.65158 -0.00000 0.00002 -0.00001 0.00001 2.65158 R48 2.05085 -0.00000 -0.00000 -0.00001 -0.00001 2.05084 R49 2.64986 0.00001 0.00001 0.00001 0.00002 2.64988 R50 2.05103 -0.00000 0.00000 -0.00001 -0.00001 2.05102 R51 2.70020 -0.00001 -0.00002 -0.00001 -0.00003 2.70017 A1 1.56147 -0.00000 0.00000 -0.00003 -0.00002 1.56145 A2 1.86047 0.00001 -0.00006 0.00007 0.00001 1.86048 A3 2.09127 -0.00001 0.00006 -0.00006 0.00000 2.09128 A4 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A5 2.26738 0.00001 -0.00001 0.00007 0.00005 2.26744 A6 1.95606 -0.00001 -0.00002 -0.00000 -0.00002 1.95604 A7 1.79058 0.00000 -0.00003 0.00003 0.00000 1.79059 A8 1.79022 -0.00001 -0.00006 0.00003 -0.00003 1.79019 A9 1.87890 0.00001 -0.00007 0.00012 0.00004 1.87894 A10 1.90062 -0.00000 0.00001 0.00001 0.00002 1.90064 A11 1.93639 -0.00000 0.00004 -0.00005 -0.00000 1.93638 A12 1.92265 0.00000 0.00001 0.00002 0.00003 1.92268 A13 1.90867 -0.00000 0.00002 -0.00007 -0.00006 1.90861 A14 1.91635 0.00000 -0.00001 -0.00002 -0.00004 1.91631 A15 1.94046 -0.00000 0.00001 -0.00003 -0.00003 1.94044 A16 1.94553 0.00000 -0.00001 0.00003 0.00002 1.94555 A17 1.85768 -0.00000 0.00003 -0.00005 -0.00002 1.85766 A18 1.92554 -0.00000 -0.00001 -0.00000 -0.00001 1.92553 A19 1.90826 0.00000 -0.00002 0.00001 -0.00001 1.90826 A20 1.88399 0.00000 -0.00000 0.00005 0.00005 1.88403 A21 1.91788 -0.00004 0.00005 -0.00015 -0.00010 1.91778 A22 1.90219 0.00001 0.00002 -0.00001 0.00001 1.90219 A23 1.88279 0.00001 -0.00006 0.00011 0.00005 1.88284 A24 1.89837 0.00001 0.00005 -0.00004 0.00001 1.89838 A25 1.95491 0.00002 -0.00004 0.00010 0.00006 1.95497 A26 1.90710 -0.00001 -0.00001 -0.00002 -0.00003 1.90707 A27 2.14301 0.00002 -0.00002 0.00004 0.00003 2.14304 A28 2.10559 -0.00001 0.00002 -0.00003 -0.00001 2.10558 A29 2.03454 -0.00001 -0.00000 -0.00001 -0.00002 2.03452 A30 1.92171 0.00001 0.00005 0.00002 0.00007 1.92178 A31 1.92862 -0.00000 -0.00002 -0.00001 -0.00003 1.92859 A32 1.92314 -0.00001 -0.00002 -0.00003 -0.00005 1.92309 A33 1.89886 -0.00000 -0.00000 0.00000 0.00000 1.89887 A34 1.89666 -0.00000 -0.00000 0.00001 0.00001 1.89666 A35 1.89420 0.00000 -0.00000 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0.00002 -3.12109 D61 1.06397 -0.00000 -0.00004 0.00003 -0.00001 1.06396 D62 -1.02924 -0.00000 -0.00001 0.00005 0.00004 -1.02920 D63 1.88172 0.00000 -0.00048 0.00014 -0.00034 1.88137 D64 -1.24649 0.00000 -0.00053 0.00016 -0.00037 -1.24687 D65 -2.23662 -0.00000 -0.00048 0.00011 -0.00037 -2.23699 D66 0.91835 -0.00000 -0.00053 0.00013 -0.00040 0.91795 D67 -0.15248 0.00000 -0.00050 0.00015 -0.00035 -0.15284 D68 3.00249 0.00000 -0.00056 0.00017 -0.00039 3.00211 D69 -0.00575 -0.00000 -0.00004 -0.00000 -0.00005 -0.00580 D70 3.12756 0.00000 -0.00004 0.00008 0.00004 3.12760 D71 -3.13794 -0.00000 -0.00003 -0.00006 -0.00009 -3.13803 D72 -0.00464 0.00000 -0.00003 0.00003 0.00000 -0.00464 D73 -3.12988 -0.00000 0.00005 -0.00006 -0.00001 -3.12988 D74 0.01849 -0.00000 0.00006 -0.00007 -0.00001 0.01848 D75 0.00253 -0.00000 0.00004 -0.00000 0.00003 0.00257 D76 -3.13229 0.00000 0.00004 -0.00001 0.00003 -3.13225 D77 3.13653 0.00000 0.00000 0.00007 0.00007 3.13660 D78 -0.00256 0.00000 -0.00000 0.00007 0.00006 -0.00250 D79 0.00306 -0.00000 -0.00000 -0.00002 -0.00002 0.00304 D80 -3.13603 -0.00000 -0.00001 -0.00002 -0.00003 -3.13606 D81 0.00095 -0.00000 -0.00002 -0.00002 -0.00005 0.00090 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D83 3.13563 -0.00000 -0.00003 -0.00002 -0.00004 3.13558 D84 -0.00636 0.00000 -0.00000 0.00001 0.00000 -0.00635 D85 0.00331 -0.00000 0.00006 -0.00008 -0.00001 0.00330 D86 -3.12539 -0.00000 -0.00003 -0.00011 -0.00014 -3.12552 D87 3.12967 0.00000 0.00007 0.00001 0.00008 3.12975 D88 0.00098 -0.00000 -0.00002 -0.00002 -0.00005 0.00093 D89 -2.96067 -0.00000 -0.00050 -0.00023 -0.00073 -2.96140 D90 0.18332 -0.00000 -0.00053 -0.00029 -0.00083 0.18250 D91 0.19672 -0.00000 -0.00051 -0.00032 -0.00083 0.19589 D92 -2.94247 -0.00001 -0.00054 -0.00038 -0.00092 -2.94340 D93 -3.14102 0.00000 -0.00002 0.00001 -0.00001 -3.14103 D94 0.00075 -0.00000 0.00002 -0.00001 0.00001 0.00076 D95 -0.00194 0.00000 -0.00001 0.00001 -0.00000 -0.00195 D96 3.13983 -0.00000 0.00002 -0.00001 0.00002 3.13984 D97 3.13910 0.00000 0.00003 0.00001 0.00004 3.13914 D98 -0.00268 0.00000 -0.00001 0.00003 0.00002 -0.00265 D99 -0.00211 -0.00000 0.00000 -0.00001 -0.00001 -0.00212 D100 3.13930 -0.00000 -0.00003 0.00000 -0.00003 3.13928 D101 -3.13073 -0.00000 -0.00006 -0.00006 -0.00012 -3.13085 D102 0.02429 -0.00000 -0.00009 -0.00007 -0.00016 0.02413 D103 0.00847 -0.00000 -0.00003 0.00001 -0.00002 0.00845 D104 -3.11970 -0.00000 -0.00006 -0.00001 -0.00006 -3.11976 D105 3.13244 0.00000 0.00006 0.00005 0.00011 3.13254 D106 -0.00566 0.00000 0.00006 0.00005 0.00011 -0.00555 D107 -0.00682 -0.00000 0.00002 -0.00001 0.00001 -0.00681 D108 3.13827 0.00000 0.00002 -0.00001 0.00002 3.13828 D109 -0.00438 -0.00000 0.00001 -0.00001 0.00000 -0.00438 D110 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D111 3.12396 0.00000 0.00004 0.00001 0.00005 3.12401 D112 -0.01110 0.00000 0.00003 0.00002 0.00005 -0.01105 D113 0.00112 0.00000 -0.00000 0.00002 0.00001 0.00114 D114 -3.13824 -0.00000 -0.00001 -0.00001 -0.00002 -3.13826 D115 3.13916 0.00000 -0.00001 0.00001 0.00001 3.13917 D116 -0.00020 -0.00000 -0.00001 -0.00002 -0.00003 -0.00023 D117 -0.00146 0.00000 0.00001 0.00002 0.00002 -0.00143 D118 -3.14019 0.00000 0.00001 0.00003 0.00004 -3.14016 D119 3.13364 0.00000 0.00002 0.00000 0.00002 3.13367 D120 -0.00509 0.00000 0.00002 0.00001 0.00004 -0.00506 D121 0.00308 -0.00000 -0.00001 -0.00002 -0.00003 0.00305 D122 -3.14137 -0.00000 -0.00001 -0.00003 -0.00005 -3.14142 D123 -3.14073 0.00000 -0.00001 0.00001 0.00000 -3.14073 D124 -0.00200 -0.00000 -0.00001 -0.00000 -0.00001 -0.00201 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004753 0.000006 NO RMS Displacement 0.000776 0.000004 NO Predicted change in Energy=-3.740856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756882 -1.643322 2.626027 2 9 0 -3.560355 -0.997161 1.758397 3 9 0 -6.956272 -0.902021 -1.469269 4 8 0 -0.769942 0.266722 -1.211494 5 7 0 -2.128117 1.985537 0.758429 6 7 0 1.553700 -1.072829 0.258573 7 7 0 -1.848257 2.694272 -0.356800 8 7 0 -3.716390 3.485488 0.629413 9 7 0 8.605381 0.946860 -1.738216 10 6 0 -1.495747 -0.219446 -0.106761 11 6 0 -0.874810 -1.587345 0.301091 12 6 0 -1.371538 0.792703 1.060194 13 6 0 -2.971425 -0.418667 -0.465835 14 6 0 -0.802480 -2.539675 -0.893805 15 6 0 0.486586 -1.412928 0.912631 16 6 0 -3.933628 -0.792234 0.472862 17 6 0 -3.418942 -0.218072 -1.772681 18 6 0 2.652225 -0.968828 1.079892 19 6 0 -5.274777 -0.960934 0.167818 20 6 0 -4.754539 -0.376775 -2.130944 21 6 0 -3.249122 2.459246 1.322212 22 6 0 2.407147 -1.240971 2.403446 23 6 0 -5.662529 -0.745722 -1.148277 24 6 0 3.938739 -0.572893 0.494610 25 6 0 -2.829254 3.582370 -0.388103 26 6 0 5.136512 -0.652174 1.221526 27 6 0 3.975610 -0.099360 -0.825977 28 6 0 6.338253 -0.260978 0.653065 29 6 0 5.172215 0.293011 -1.405793 30 6 0 6.361242 0.215475 -0.666525 31 6 0 7.598172 0.618353 -1.257592 32 1 0 -1.535449 -2.012348 1.063951 33 1 0 -0.319460 1.060558 1.182728 34 1 0 -1.749804 0.384791 1.996206 35 1 0 -0.130468 -2.137920 -1.653503 36 1 0 -1.793086 -2.675179 -1.335896 37 1 0 -0.427463 -3.515969 -0.575857 38 1 0 -0.979565 1.217570 -1.286401 39 1 0 -2.686804 0.064218 -2.521123 40 1 0 -5.988943 -1.247385 0.931107 41 1 0 -5.092640 -0.219115 -3.149357 42 1 0 -3.673350 2.036716 2.221978 43 1 0 3.089970 -1.216418 3.241320 44 1 0 -2.896154 4.325211 -1.170791 45 1 0 5.135839 -1.034264 2.237460 46 1 0 3.048505 -0.042187 -1.386317 47 1 0 7.261551 -0.326521 1.219646 48 1 0 5.194374 0.661361 -2.426489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450712 0.000000 3 F 8.764344 4.686058 0.000000 4 O 4.550388 4.266622 6.301039 0.000000 5 N 4.997975 3.456548 6.050761 2.946110 0.000000 6 N 2.562268 5.329987 8.685289 3.058563 4.812405 7 N 5.873562 4.586067 6.345292 2.790387 1.350690 8 N 7.092342 4.625266 5.843932 4.736132 2.188403 9 N 9.346368 12.806665 15.673409 9.414707 11.068879 10 C 3.817053 2.888990 5.669186 1.408399 2.451611 11 C 2.840930 3.111946 6.370873 2.395094 3.813846 12 C 3.593914 2.912390 6.360780 2.408141 1.444413 13 C 4.995965 2.372488 4.137574 2.423282 2.826692 14 C 3.952756 4.125458 6.393921 2.824509 4.996473 15 C 1.749819 4.155227 7.831386 2.985297 4.290690 16 C 5.230809 1.354227 3.594482 3.737293 3.325271 17 C 6.230367 3.618769 3.615598 2.750847 3.595642 18 C 2.537282 6.249585 9.941122 4.299797 5.628790 19 C 6.548997 2.338910 2.347541 4.868592 4.351089 20 C 7.389768 4.115572 2.358247 4.139625 4.563671 21 C 5.880397 3.497695 5.730047 4.168112 1.341232 22 C 1.713126 6.007213 10.138364 5.043295 5.803883 23 C 7.500660 3.595986 1.342102 4.996644 4.856683 24 C 3.976552 7.616664 11.075487 5.078131 6.589530 25 C 7.018063 5.110193 6.189586 3.989017 2.087104 26 C 4.704908 8.720249 12.391055 6.453693 7.742533 27 C 4.965920 8.017219 10.980170 4.775238 6.641734 28 C 6.079075 9.987300 13.478117 7.367597 8.759986 29 C 6.284912 9.377335 12.187384 5.945390 7.800215 30 C 6.760538 10.285369 13.388405 7.152160 8.788221 31 C 8.185409 11.671281 14.635170 8.375625 10.026677 32 H 2.798400 2.369200 6.085668 3.310259 4.053108 33 H 3.248475 3.881881 7.411618 2.562305 2.075296 34 H 3.285330 2.290074 6.385352 3.356100 2.058543 35 H 4.398453 4.970565 6.939236 2.527173 5.177926 36 H 4.823267 3.938735 5.460803 3.117224 5.120617 37 H 3.893782 4.648457 7.089165 3.850984 5.910932 38 H 5.148499 4.564680 6.344063 0.976558 2.467848 39 H 6.424003 4.494876 4.502041 2.330342 3.841752 40 H 6.966755 2.577802 2.610901 5.841339 5.038609 41 H 8.342681 5.199933 2.600420 4.762045 5.377702 42 H 5.773465 3.071170 5.747961 4.832328 2.128929 43 H 2.450332 6.817180 11.100246 6.076691 6.606489 44 H 7.961400 6.111379 6.625527 4.581896 3.128234 45 H 4.438152 8.709458 12.648181 6.961759 8.004485 46 H 4.890201 7.380937 10.042000 3.834908 5.958944 47 H 6.783995 10.856043 14.481297 8.412328 9.681126 48 H 7.108502 9.844249 12.288150 6.099591 8.094197 6 7 8 9 10 6 N 0.000000 7 N 5.113027 0.000000 8 N 6.977795 2.255784 0.000000 9 N 7.602139 10.688326 12.801419 0.000000 10 C 3.187611 2.945595 4.381751 10.298287 0.000000 11 C 2.482780 4.439894 5.823745 10.022724 1.556617 12 C 3.560874 2.418905 3.596525 10.363097 1.549728 13 C 4.629196 3.311160 4.122737 11.726298 1.531747 14 C 3.005195 5.364347 6.863938 10.068605 2.546276 15 C 1.296994 4.892038 6.460627 8.860611 2.528479 16 C 5.498675 4.146424 4.286094 12.850684 2.570470 17 C 5.439097 3.599100 4.424352 12.080671 2.544400 18 C 1.375550 5.978020 7.784800 6.859422 4.378971 19 C 6.829997 5.037538 4.734163 14.139712 3.860864 20 C 6.781457 4.585345 4.859465 13.431073 3.839504 21 C 6.055905 2.199260 1.323436 12.336238 3.505949 22 C 2.314547 6.419779 7.936266 7.769046 4.751551 23 C 7.359361 5.196986 4.985055 14.380060 4.327100 24 C 2.448277 6.699895 8.665427 5.391912 5.479070 25 C 6.426457 1.323651 1.353416 11.811841 4.038712 26 C 3.733734 7.904228 9.790032 4.832188 6.777792 27 C 2.826577 6.476259 8.610235 4.833378 5.519732 28 C 4.868950 8.761979 10.729977 3.509553 7.870872 29 C 4.210615 7.493561 9.661328 3.510649 6.812621 30 C 5.062410 8.581156 10.673851 2.592221 7.888901 31 C 6.457128 9.713696 11.823729 1.163351 9.204656 32 H 3.327788 4.926323 5.930559 10.929112 2.141645 33 H 2.985655 2.715951 4.210175 9.391360 2.164450 34 H 4.007139 3.298489 3.917895 11.022327 2.202753 35 H 2.761679 5.289831 7.049344 9.264885 2.817257 36 H 4.038668 5.458267 6.746507 11.018583 2.762211 37 H 3.254261 6.374459 7.828800 10.142002 3.496905 38 H 3.748374 1.949212 4.037821 9.599407 1.929510 39 H 5.196293 3.507796 4.763508 11.353653 2.707069 40 H 7.574579 5.860089 5.258859 14.997810 4.724684 41 H 7.517756 5.178051 5.467837 13.819790 4.711160 42 H 6.391110 3.226987 2.153382 12.947516 3.905797 43 H 3.358202 7.254381 8.675051 7.739206 5.764755 44 H 7.140247 2.102530 2.149106 12.000856 4.873110 45 H 4.092578 8.331252 10.068561 5.636362 7.080765 46 H 2.449964 5.703191 7.891226 5.655168 4.724289 47 H 5.836112 9.726201 11.635935 3.489459 8.857827 48 H 4.844737 7.616757 9.834426 3.491447 7.135452 11 12 13 14 15 11 C 0.000000 12 C 2.547078 0.000000 13 C 2.519877 2.521075 0.000000 14 C 1.529687 3.904700 3.063684 0.000000 15 C 1.502599 2.887768 3.853124 2.488868 0.000000 16 C 3.165134 3.069412 1.395184 3.837372 4.485193 17 C 3.556409 3.638504 1.395836 3.606679 4.887917 18 C 3.664570 4.392499 5.858105 4.277619 2.217023 19 C 4.446331 4.371138 2.449694 4.860135 5.826865 20 C 4.736303 4.795387 2.440049 4.671982 6.148687 21 C 4.801556 2.524152 3.399501 5.990492 5.396017 22 C 3.912942 4.496512 6.151260 4.781235 2.437346 23 C 5.072598 5.065244 2.795484 5.186820 6.519519 24 C 4.923090 5.512148 6.978296 5.317432 3.577396 25 C 5.569631 3.464786 4.004316 6.468615 6.135121 26 C 6.152865 6.668464 8.284948 6.580951 4.721862 27 C 5.197207 5.739809 6.963688 5.365620 4.113576 28 C 7.342440 7.792104 9.378002 7.653453 5.969621 29 C 6.558636 7.010812 8.228540 6.631984 5.499130 30 C 7.519767 7.944220 9.356340 7.678634 6.297382 31 C 8.893033 9.265972 10.649821 8.982007 7.707829 32 H 1.095001 2.809838 2.634785 2.155951 2.114433 33 H 2.845539 1.092533 3.455255 4.184134 2.615492 34 H 2.743784 1.088850 2.863485 4.219252 3.067143 35 H 2.162779 4.182458 3.526674 1.090939 2.737044 36 H 2.169410 4.236173 2.690230 1.093209 3.441811 37 H 2.165351 4.704529 4.009630 1.093105 2.733837 38 H 3.224694 2.416746 2.705200 3.781849 3.728923 39 H 3.738432 3.884127 2.130351 3.602651 4.903369 40 H 5.163995 5.049658 3.426899 5.647984 6.477671 41 H 5.618517 5.708826 3.426465 5.373824 7.003763 42 H 4.965426 2.862805 3.707552 6.236454 5.560531 43 H 4.949951 5.357138 7.149819 5.831075 3.498430 44 H 6.419547 4.447512 4.796562 7.182399 6.979242 45 H 6.339032 6.860737 8.568226 6.880023 4.849135 46 H 4.541724 5.120472 6.101523 4.616286 3.705067 47 H 8.284552 8.706797 10.371266 8.625157 6.868384 48 H 7.023629 7.435416 8.467048 6.968357 6.133161 16 17 18 19 20 16 C 0.000000 17 C 2.374242 0.000000 18 C 6.616127 6.749806 0.000000 19 C 1.385710 2.785948 7.979304 0.000000 20 C 2.761577 1.391890 8.094451 2.428209 0.000000 21 C 3.429586 4.095758 6.829078 4.139267 4.715250 22 C 6.643339 7.240834 1.373288 8.005524 8.520404 23 C 2.370517 2.387881 8.611019 1.388804 1.387876 24 C 7.875452 7.707268 1.467801 9.227472 9.083230 25 C 4.593262 4.087561 7.274271 5.189532 4.734876 26 C 9.102064 9.074664 2.508389 10.469030 10.447382 27 C 8.045067 7.455853 2.477834 9.343425 8.831500 28 C 10.287189 10.054300 3.777571 11.644221 11.437402 29 C 9.360741 8.614162 3.757821 10.638997 9.975715 30 C 10.406634 9.852083 4.267242 11.725059 11.227460 31 C 11.745921 11.060820 5.696084 13.047558 12.423466 32 H 2.754874 3.848825 4.315762 3.986365 4.821306 33 H 4.122979 4.469466 3.599986 5.447168 5.719814 34 H 2.911195 4.165811 4.695718 4.192781 5.161568 35 H 4.560299 3.809735 4.072051 5.582690 4.971078 36 H 3.376242 2.978517 5.339331 4.161967 3.832096 37 H 4.561989 4.610581 4.325957 5.529712 5.567443 38 H 3.982563 2.871950 4.854851 5.030853 4.183972 39 H 3.354404 1.084380 6.522248 3.870264 2.149940 40 H 2.154407 3.869737 8.646937 1.083835 3.414363 41 H 3.846068 2.167141 8.856159 3.403986 1.084589 42 H 3.336182 4.594137 7.095812 3.971152 5.093313 43 H 7.561430 8.276644 2.219164 8.915193 9.544765 44 H 5.474138 4.612701 7.992305 5.949206 5.146277 45 H 9.242706 9.483231 2.740909 10.614599 10.832120 46 H 7.264248 6.481364 2.664186 8.516833 7.845630 47 H 11.229721 11.092282 4.655962 12.596363 12.474590 48 H 9.687084 8.682746 4.627607 10.907126 10.007294 21 22 23 24 25 21 C 0.000000 22 C 6.845002 0.000000 23 C 4.711652 8.830611 0.000000 24 C 7.845007 2.536880 9.742345 0.000000 25 C 2.088749 7.647043 5.228546 7.990690 0.000000 26 C 8.944827 3.032004 11.056401 1.403337 9.163825 27 C 7.959770 3.767297 9.665163 1.403404 7.749390 28 C 9.988250 4.413368 12.144899 2.424885 9.994925 29 C 9.113369 4.950657 10.887467 2.425445 8.710859 30 C 10.067208 5.213523 12.071746 2.799693 9.791767 31 C 11.300800 6.618688 13.331123 4.228562 10.875322 32 H 4.795678 4.234777 4.850885 5.688841 5.923113 33 H 3.249416 3.771151 6.102837 4.612367 3.889230 34 H 2.646807 4.482096 5.145411 5.960828 4.132148 35 H 6.301969 4.868556 5.726881 4.860261 6.450302 36 H 5.962206 5.803585 4.327885 6.373710 6.413180 37 H 6.875145 4.699667 5.950450 5.373203 7.496017 38 H 3.673895 5.579356 5.079738 5.528786 3.133778 39 H 4.563286 7.204390 3.375744 7.307419 4.116729 40 H 4.625872 8.524210 2.163805 9.960138 5.920345 41 H 5.528752 9.387471 2.146254 9.745227 5.215240 42 H 1.080777 6.910037 4.801814 8.230295 3.148661 43 H 7.574798 1.081148 9.802874 2.946006 8.440277 44 H 3.133923 8.478358 5.776478 8.572091 1.081152 45 H 9.129614 2.741539 11.320389 2.164125 9.573379 46 H 7.297492 4.026255 8.742638 2.147569 6.977241 47 H 10.874064 5.079650 13.145898 3.409906 10.940230 48 H 9.411576 5.892009 11.022071 3.410692 8.778719 26 27 28 29 30 26 C 0.000000 27 C 2.417761 0.000000 28 C 1.385772 2.792090 0.000000 29 C 2.792393 1.386364 2.430112 0.000000 30 C 2.411953 2.411594 1.403158 1.402254 0.000000 31 C 3.717531 3.718113 2.451781 2.452159 1.428870 32 H 6.811018 6.132138 8.076590 7.510464 8.385432 33 H 5.718618 4.881387 6.808241 6.119482 6.983243 34 H 7.006909 6.401522 8.224215 7.713388 8.538610 35 H 6.181772 4.658368 7.119516 5.838598 6.975305 36 H 7.658479 6.338195 8.712234 7.571688 8.677385 37 H 6.510739 5.578783 7.607899 6.823013 7.747155 38 H 6.869647 5.147821 7.713501 6.222014 7.434776 39 H 8.702006 6.876629 9.572506 7.941063 9.237399 40 H 11.145150 10.183203 12.369724 11.506753 12.538718 41 H 11.132282 9.361922 12.046804 10.424468 11.727947 42 H 9.265242 8.506435 10.391010 9.718294 10.599689 43 H 2.930234 4.309882 4.261840 5.311288 5.293656 44 H 9.747886 8.180273 10.470619 9.022884 10.141183 45 H 1.085410 3.406585 2.134029 3.877664 3.390662 46 H 3.395984 1.084792 3.876776 2.150089 3.399812 47 H 2.149848 3.877317 1.085260 3.412049 2.159157 48 H 3.877723 2.150748 3.412157 1.085354 2.158209 31 32 33 34 35 31 C 0.000000 32 H 9.784334 0.000000 33 H 8.296964 3.306885 0.000000 34 H 9.900829 2.580954 1.778845 0.000000 35 H 8.214966 3.061747 4.279040 4.722996 0.000000 36 H 9.952348 2.502996 4.740335 4.524179 1.775901 37 H 9.053629 2.485453 4.903966 4.855926 1.774415 38 H 8.598690 4.033055 2.560662 3.473081 3.480667 39 H 10.377105 4.300058 4.507274 4.624608 3.483824 40 H 13.888164 4.520667 6.126414 4.665698 6.464905 41 H 12.858337 5.798384 6.571740 6.165718 5.526531 42 H 11.881346 4.722984 3.644380 2.545557 6.708126 43 H 6.628008 5.173870 4.587661 5.247627 5.931245 44 H 11.130104 6.856402 4.778741 5.183715 7.046566 45 H 4.583625 6.843965 5.938100 7.034486 6.640153 46 H 4.599170 5.558595 4.377125 5.886216 3.816981 47 H 2.672604 8.958430 7.706951 9.072680 8.134992 48 H 2.673278 8.038806 6.602134 8.237616 6.065263 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977156 4.818307 0.000000 39 H 3.115733 4.659015 2.401963 0.000000 40 H 4.978264 6.192534 6.007263 4.954020 0.000000 41 H 4.495325 6.265463 4.738360 2.502599 4.302428 42 H 6.196436 7.013985 4.498466 5.230777 4.220620 43 H 6.850046 5.677244 6.556345 8.259351 9.368281 44 H 7.088687 8.242117 3.652959 4.474739 6.710972 45 H 7.966899 6.709988 7.408544 9.221958 11.203247 46 H 5.511460 4.980598 4.221649 5.847467 9.407360 47 H 9.697085 8.515712 8.751028 10.635591 13.285588 48 H 7.819622 7.244306 6.302911 7.904334 11.831455 41 42 43 44 45 41 H 0.000000 42 H 5.996199 0.000000 43 H 10.430266 7.573931 0.000000 44 H 5.421271 4.165588 9.274160 0.000000 45 H 11.588962 9.329146 2.286153 10.239778 0.000000 46 H 8.331737 7.907273 4.774469 7.379674 4.298016 47 H 13.104418 11.232169 4.720294 11.425050 2.460793 48 H 10.349900 10.106254 6.330768 8.969795 4.962962 46 47 48 46 H 0.000000 47 H 4.962021 0.000000 48 H 2.486301 4.306209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866021 0.0629214 0.0602545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0597404160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0054407372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000019 -0.000060 -0.000005 Rot= 1.000000 0.000000 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3488 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1353 251. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935848 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 0.000005269 -0.000002433 0.000011471 2 9 -0.000000287 -0.000000334 0.000009294 3 9 0.000002252 0.000002323 0.000001202 4 8 -0.000013204 0.000001369 0.000004076 5 7 -0.000017201 -0.000008536 -0.000001180 6 7 -0.000016695 0.000001919 0.000005477 7 7 -0.000000593 0.000010939 0.000013109 8 7 0.000001923 -0.000008284 0.000001750 9 7 -0.000000159 -0.000006399 -0.000004435 10 6 0.000004369 0.000010420 -0.000012401 11 6 0.000006482 -0.000013645 0.000013980 12 6 -0.000004416 -0.000002338 -0.000004475 13 6 -0.000002394 -0.000006097 0.000015246 14 6 0.000001189 0.000003883 0.000002249 15 6 0.000003448 0.000002500 -0.000032740 16 6 0.000008388 0.000003856 -0.000018435 17 6 -0.000005485 0.000002576 -0.000001783 18 6 0.000019402 0.000005124 0.000008436 19 6 -0.000009733 0.000000295 -0.000006457 20 6 0.000009464 0.000002074 -0.000000613 21 6 0.000008508 0.000009716 0.000016053 22 6 -0.000005374 -0.000004801 -0.000007895 23 6 -0.000008205 -0.000004222 0.000013292 24 6 -0.000004881 -0.000004637 -0.000004589 25 6 0.000008656 0.000001482 -0.000014195 26 6 -0.000007666 0.000002414 -0.000005174 27 6 0.000002103 -0.000004441 0.000009363 28 6 0.000003327 0.000001613 -0.000010816 29 6 0.000001556 0.000000961 -0.000002980 30 6 -0.000001730 -0.000007880 0.000000725 31 6 0.000003031 0.000015369 0.000000488 32 1 0.000000808 0.000002700 -0.000001095 33 1 0.000003157 0.000000548 0.000000545 34 1 0.000004586 -0.000000027 0.000001544 35 1 -0.000001781 0.000000164 -0.000000597 36 1 -0.000001719 -0.000000432 -0.000003139 37 1 0.000000644 -0.000002644 -0.000002885 38 1 0.000005184 -0.000001345 0.000004087 39 1 -0.000000850 0.000002309 0.000000847 40 1 0.000001644 0.000000042 0.000001169 41 1 -0.000001449 0.000001317 0.000002928 42 1 0.000000838 -0.000006997 0.000002208 43 1 0.000000356 -0.000003058 -0.000001400 44 1 -0.000001433 0.000001791 0.000002763 45 1 0.000001190 0.000000141 -0.000000663 46 1 -0.000002952 0.000001015 -0.000001086 47 1 -0.000000605 -0.000000520 -0.000004060 48 1 0.000001039 0.000000209 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032740 RMS 0.000006938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012996 RMS 0.000003485 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= -3.43D-08 DEPred=-3.74D-08 R= 9.17D-01 Trust test= 9.17D-01 RLast= 2.57D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00206 0.00365 0.00489 0.00668 0.00859 Eigenvalues --- 0.01002 0.01094 0.01336 0.01510 0.01648 Eigenvalues --- 0.01718 0.01779 0.01873 0.01918 0.01989 Eigenvalues --- 0.02052 0.02065 0.02123 0.02130 0.02166 Eigenvalues --- 0.02168 0.02172 0.02180 0.02193 0.02197 Eigenvalues --- 0.02202 0.02221 0.02225 0.02244 0.02251 Eigenvalues --- 0.02262 0.02421 0.02477 0.02503 0.02550 Eigenvalues --- 0.02728 0.03535 0.04006 0.04895 0.05122 Eigenvalues --- 0.05520 0.05660 0.05686 0.05892 0.06350 Eigenvalues --- 0.06737 0.07904 0.08419 0.09191 0.12735 Eigenvalues --- 0.14722 0.15684 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16010 0.16061 0.16135 0.16220 0.16955 Eigenvalues --- 0.17355 0.19077 0.20460 0.21974 0.22356 Eigenvalues --- 0.22649 0.22825 0.23491 0.23877 0.24136 Eigenvalues --- 0.24441 0.24656 0.24764 0.24992 0.25002 Eigenvalues --- 0.25141 0.25234 0.25499 0.25886 0.27285 Eigenvalues --- 0.27559 0.28448 0.29339 0.29489 0.30676 Eigenvalues --- 0.32136 0.32828 0.33752 0.34227 0.34432 Eigenvalues --- 0.34453 0.34523 0.34553 0.34827 0.35289 Eigenvalues --- 0.35339 0.35345 0.35410 0.35447 0.35488 Eigenvalues --- 0.35573 0.35872 0.35891 0.36050 0.36087 Eigenvalues --- 0.36644 0.41225 0.41335 0.41553 0.42289 Eigenvalues --- 0.42848 0.43263 0.44694 0.45267 0.46140 Eigenvalues --- 0.46531 0.46778 0.47383 0.47530 0.47718 Eigenvalues --- 0.47993 0.48698 0.49078 0.49902 0.52218 Eigenvalues --- 0.52737 0.53397 0.55220 0.56247 0.60935 Eigenvalues --- 0.62360 0.65837 1.25993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.73431674D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28734 -0.02764 -0.27459 0.01489 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039198 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30668 0.00001 0.00003 0.00004 0.00007 3.30675 R2 3.23734 -0.00000 -0.00002 0.00000 -0.00002 3.23732 R3 2.55912 0.00001 -0.00000 0.00002 0.00002 2.55914 R4 2.53620 -0.00000 -0.00001 -0.00002 -0.00003 2.53618 R5 2.66149 -0.00001 -0.00001 -0.00003 -0.00004 2.66145 R6 1.84543 -0.00000 -0.00000 -0.00001 -0.00001 1.84542 R7 2.55243 0.00000 -0.00002 0.00001 -0.00001 2.55242 R8 2.72954 0.00000 0.00001 -0.00001 -0.00001 2.72954 R9 2.53456 -0.00001 0.00001 -0.00000 0.00000 2.53457 R10 2.45096 -0.00001 0.00000 -0.00002 -0.00002 2.45095 R11 2.59941 0.00001 0.00002 0.00002 0.00004 2.59945 R12 2.50134 -0.00001 0.00000 -0.00001 -0.00001 2.50133 R13 2.50093 0.00000 0.00001 -0.00000 0.00000 2.50093 R14 2.55758 0.00001 0.00001 0.00001 0.00002 2.55761 R15 2.19841 -0.00000 0.00001 -0.00000 0.00001 2.19842 R16 2.94158 0.00001 0.00001 0.00005 0.00006 2.94164 R17 2.92856 -0.00000 0.00001 -0.00001 -0.00000 2.92856 R18 2.89458 0.00000 0.00000 0.00001 0.00002 2.89460 R19 2.89069 0.00000 -0.00001 0.00001 -0.00001 2.89068 R20 2.83950 -0.00000 -0.00001 -0.00001 -0.00002 2.83948 R21 2.06925 -0.00000 -0.00001 -0.00000 -0.00002 2.06923 R22 2.06459 0.00000 -0.00000 0.00001 0.00001 2.06459 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00001 2.05762 R24 2.63652 -0.00001 -0.00001 -0.00001 -0.00002 2.63649 R25 2.63775 0.00000 0.00002 0.00001 0.00002 2.63777 R26 2.06158 -0.00000 0.00001 -0.00000 0.00000 2.06158 R27 2.06587 0.00000 -0.00001 0.00001 -0.00000 2.06586 R28 2.06567 0.00000 -0.00000 0.00001 0.00000 2.06567 R29 2.61861 0.00001 -0.00000 0.00001 0.00001 2.61862 R30 2.63029 -0.00000 -0.00001 -0.00001 -0.00002 2.63027 R31 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00001 -0.00001 2.59513 R33 2.77374 -0.00000 0.00000 -0.00001 -0.00001 2.77373 R34 2.62446 -0.00001 0.00001 -0.00001 -0.00001 2.62445 R35 2.04815 -0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62271 0.00001 0.00001 0.00001 0.00002 2.62273 R37 2.04958 -0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 0.00000 -0.00001 0.00001 -0.00000 2.04237 R39 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00002 -0.00001 0.00000 2.65193 R41 2.65205 -0.00001 0.00001 -0.00001 0.00000 2.65205 R42 2.04308 0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.61873 0.00001 0.00001 0.00001 0.00001 2.61874 R44 2.05113 0.00000 -0.00001 0.00000 -0.00001 2.05112 R45 2.61985 0.00000 -0.00001 0.00001 -0.00000 2.61985 R46 2.04996 0.00000 -0.00001 0.00001 -0.00000 2.04996 R47 2.65158 -0.00001 0.00001 -0.00001 -0.00001 2.65158 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00001 2.05084 R49 2.64988 -0.00000 0.00001 -0.00001 0.00000 2.64988 R50 2.05102 -0.00000 -0.00000 -0.00000 -0.00001 2.05101 R51 2.70017 0.00001 -0.00002 0.00001 -0.00001 2.70016 A1 1.56145 0.00000 -0.00001 -0.00000 -0.00001 1.56144 A2 1.86048 0.00000 -0.00000 0.00002 0.00001 1.86049 A3 2.09128 -0.00001 0.00002 -0.00002 -0.00000 2.09128 A4 1.91232 0.00000 -0.00001 0.00001 0.00001 1.91232 A5 2.26744 0.00000 0.00002 0.00003 0.00005 2.26749 A6 1.95604 0.00000 -0.00001 0.00002 0.00001 1.95605 A7 1.79059 0.00001 -0.00000 0.00002 0.00002 1.79060 A8 1.79019 0.00001 -0.00003 0.00005 0.00001 1.79021 A9 1.87894 0.00000 0.00001 0.00001 0.00002 1.87896 A10 1.90064 -0.00000 0.00004 -0.00004 0.00000 1.90064 A11 1.93638 -0.00000 0.00001 -0.00003 -0.00001 1.93637 A12 1.92268 -0.00000 -0.00001 0.00000 -0.00001 1.92267 A13 1.90861 0.00000 -0.00004 0.00002 -0.00002 1.90859 A14 1.91631 0.00000 -0.00002 0.00003 0.00002 1.91633 A15 1.94044 0.00000 -0.00000 -0.00001 -0.00001 1.94043 A16 1.94555 -0.00000 0.00000 -0.00002 -0.00002 1.94553 A17 1.85766 0.00000 -0.00002 0.00001 -0.00001 1.85765 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.90826 0.00000 -0.00000 0.00002 0.00002 1.90827 A20 1.88403 0.00000 0.00002 0.00001 0.00003 1.88406 A21 1.91778 0.00001 -0.00000 0.00000 -0.00000 1.91778 A22 1.90219 -0.00000 0.00000 -0.00002 -0.00002 1.90217 A23 1.88284 -0.00000 -0.00000 0.00003 0.00003 1.88287 A24 1.89838 -0.00000 0.00001 -0.00002 -0.00001 1.89838 A25 1.95497 -0.00000 0.00001 0.00002 0.00003 1.95500 A26 1.90707 -0.00000 -0.00003 -0.00001 -0.00004 1.90703 A27 2.14304 0.00001 0.00000 0.00006 0.00006 2.14310 A28 2.10558 -0.00001 0.00001 -0.00004 -0.00004 2.10555 A29 2.03452 -0.00000 -0.00001 -0.00002 -0.00003 2.03450 A30 1.92178 -0.00000 0.00004 -0.00002 0.00002 1.92180 A31 1.92859 0.00000 -0.00001 0.00001 -0.00000 1.92859 A32 1.92309 0.00000 -0.00003 0.00002 -0.00001 1.92308 A33 1.89887 -0.00000 0.00000 -0.00001 -0.00001 1.89886 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89420 -0.00000 -0.00000 -0.00000 -0.00000 1.89420 A36 1.98365 -0.00000 0.00001 -0.00002 -0.00001 1.98364 A37 2.12138 -0.00001 -0.00003 -0.00002 -0.00005 2.12134 A38 2.17808 0.00001 0.00002 0.00003 0.00005 2.17814 A39 2.08186 0.00000 -0.00001 0.00001 0.00001 2.08187 A40 2.04577 -0.00001 -0.00000 -0.00003 -0.00003 2.04575 A41 2.15552 0.00000 0.00001 0.00001 0.00002 2.15554 A42 2.13204 0.00000 0.00000 0.00001 0.00001 2.13205 A43 2.05686 -0.00000 0.00002 -0.00002 -0.00000 2.05686 A44 2.09427 -0.00000 -0.00002 0.00001 -0.00001 2.09426 A45 2.00199 -0.00000 -0.00000 -0.00001 -0.00002 2.00198 A46 2.07405 -0.00000 0.00000 -0.00001 -0.00000 2.07405 A47 2.20704 0.00001 -0.00000 0.00002 0.00002 2.20707 A48 2.04875 0.00000 -0.00000 0.00001 0.00000 2.04876 A49 2.11167 -0.00000 0.00001 -0.00000 0.00001 2.11167 A50 2.12276 0.00000 -0.00001 -0.00000 -0.00001 2.12275 A51 2.06671 0.00000 0.00000 0.00001 0.00001 2.06672 A52 2.12262 -0.00000 0.00000 0.00001 0.00001 2.12262 A53 2.09386 -0.00000 -0.00000 -0.00002 -0.00002 2.09384 A54 1.92722 -0.00001 0.00002 -0.00003 -0.00001 1.92721 A55 2.14116 -0.00000 -0.00003 -0.00001 -0.00004 2.14112 A56 2.21477 0.00001 0.00001 0.00004 0.00005 2.21483 A57 1.92162 0.00000 0.00002 0.00001 0.00003 1.92165 A58 2.10952 -0.00000 -0.00003 -0.00001 -0.00004 2.10948 A59 2.25197 -0.00000 0.00002 -0.00001 0.00001 2.25198 A60 2.06888 0.00000 0.00001 0.00002 0.00002 2.06890 A61 2.08550 -0.00000 -0.00000 0.00000 0.00000 2.08550 A62 2.12881 -0.00000 -0.00001 -0.00002 -0.00002 2.12879 A63 2.12506 0.00000 -0.00000 0.00001 0.00001 2.12507 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07609 -0.00000 -0.00000 -0.00001 -0.00001 2.07608 A66 2.00423 -0.00001 0.00002 -0.00004 -0.00002 2.00421 A67 2.12231 0.00001 -0.00002 0.00003 0.00001 2.12232 A68 2.15663 0.00000 -0.00000 0.00002 0.00001 2.15664 A69 2.10800 0.00000 0.00000 0.00000 0.00001 2.10801 A70 2.09924 -0.00000 0.00002 -0.00000 0.00001 2.09926 A71 2.07587 -0.00000 -0.00002 -0.00000 -0.00002 2.07585 A72 2.10798 0.00000 0.00001 0.00000 0.00001 2.10800 A73 2.07304 -0.00000 -0.00000 -0.00002 -0.00002 2.07302 A74 2.10216 -0.00000 -0.00001 0.00001 0.00001 2.10217 A75 2.08960 0.00000 -0.00001 0.00001 -0.00001 2.08960 A76 2.10200 -0.00000 -0.00000 0.00001 0.00000 2.10200 A77 2.09156 -0.00000 0.00002 -0.00001 0.00000 2.09156 A78 2.08948 0.00000 -0.00002 0.00001 -0.00001 2.08947 A79 2.10248 0.00000 0.00000 0.00001 0.00001 2.10250 A80 2.09122 -0.00000 0.00001 -0.00002 -0.00000 2.09122 A81 2.09519 -0.00000 0.00002 -0.00002 0.00001 2.09519 A82 2.09318 0.00000 -0.00001 -0.00000 -0.00001 2.09317 A83 2.09482 0.00000 -0.00001 0.00002 0.00001 2.09482 A84 3.14119 -0.00000 -0.00023 0.00020 -0.00003 3.14116 A85 3.14090 0.00001 -0.00005 0.00055 0.00049 3.14140 D1 0.00523 -0.00000 0.00003 -0.00005 -0.00003 0.00520 D2 -3.12439 0.00000 -0.00001 0.00004 0.00002 -3.12437 D3 -0.00457 0.00000 -0.00002 0.00005 0.00003 -0.00455 D4 3.12546 0.00000 0.00004 0.00005 0.00010 3.12555 D5 -2.85028 0.00001 -0.00010 0.00023 0.00013 -2.85015 D6 -0.76593 0.00000 -0.00009 0.00022 0.00013 -0.76579 D7 1.34513 0.00000 -0.00007 0.00021 0.00014 1.34528 D8 3.00484 -0.00000 0.00022 -0.00002 0.00020 3.00504 D9 0.01402 -0.00001 0.00001 -0.00015 -0.00015 0.01387 D10 -1.01346 -0.00000 0.00004 -0.00013 -0.00008 -1.01354 D11 1.06515 -0.00000 0.00006 -0.00017 -0.00010 1.06504 D12 3.13393 -0.00000 0.00003 -0.00017 -0.00014 3.13379 D13 1.94255 0.00000 0.00031 0.00003 0.00034 1.94289 D14 -2.26203 0.00000 0.00033 -0.00001 0.00032 -2.26171 D15 -0.19324 -0.00000 0.00030 -0.00001 0.00028 -0.19296 D16 -0.02137 0.00001 0.00000 0.00016 0.00016 -0.02120 D17 3.12803 -0.00000 -0.00002 -0.00001 -0.00003 3.12801 D18 -2.99223 0.00000 -0.00024 0.00002 -0.00023 -2.99246 D19 0.15717 -0.00000 -0.00026 -0.00016 -0.00042 0.15675 D20 -0.00429 0.00000 -0.00002 0.00004 0.00002 -0.00427 D21 3.12488 -0.00000 0.00002 -0.00006 -0.00003 3.12485 D22 0.00064 -0.00000 -0.00000 0.00000 0.00000 0.00064 D23 -3.12705 -0.00000 -0.00002 -0.00003 -0.00005 -3.12711 D24 -0.00255 0.00000 -0.00001 0.00010 0.00009 -0.00247 D25 3.13181 0.00000 0.00001 0.00005 0.00006 3.13187 D26 0.01828 -0.00000 -0.00001 -0.00009 -0.00010 0.01818 D27 -3.13153 0.00000 0.00001 0.00009 0.00010 -3.13143 D28 -0.00970 0.00000 0.00001 -0.00001 0.00001 -0.00969 D29 3.13929 0.00000 -0.00001 0.00005 0.00003 3.13932 D30 -0.92922 0.00000 0.00016 -0.00003 0.00012 -0.92910 D31 1.22716 0.00000 0.00015 -0.00006 0.00010 1.22726 D32 -3.00581 -0.00000 0.00017 -0.00006 0.00011 -3.00569 D33 -2.99948 0.00000 0.00010 0.00001 0.00011 -2.99937 D34 -0.84310 0.00000 0.00010 -0.00001 0.00009 -0.84302 D35 1.20712 0.00000 0.00012 -0.00001 0.00010 1.20722 D36 1.17612 -0.00000 0.00016 -0.00005 0.00011 1.17623 D37 -2.95069 -0.00000 0.00016 -0.00007 0.00008 -2.95060 D38 -0.90047 -0.00000 0.00017 -0.00007 0.00010 -0.90037 D39 1.23979 -0.00000 0.00005 -0.00006 -0.00001 1.23978 D40 -0.84115 -0.00000 0.00004 -0.00002 0.00002 -0.84113 D41 -2.95095 0.00000 0.00005 -0.00000 0.00005 -2.95090 D42 -2.98648 -0.00000 0.00008 -0.00007 0.00001 -2.98647 D43 1.21576 -0.00000 0.00007 -0.00003 0.00004 1.21580 D44 -0.89404 0.00000 0.00009 -0.00002 0.00007 -0.89397 D45 -0.88352 -0.00000 0.00001 -0.00002 -0.00001 -0.88353 D46 -2.96446 0.00000 0.00000 0.00002 0.00002 -2.96444 D47 1.20892 0.00000 0.00002 0.00004 0.00005 1.20897 D48 -3.05214 0.00000 -0.00007 0.00014 0.00006 -3.05208 D49 0.07972 0.00000 -0.00005 0.00012 0.00007 0.07980 D50 1.16110 0.00000 -0.00007 0.00013 0.00006 1.16116 D51 -1.99022 -0.00000 -0.00005 0.00012 0.00007 -1.99015 D52 -0.95036 0.00000 -0.00002 0.00009 0.00007 -0.95029 D53 2.18151 0.00000 0.00000 0.00008 0.00008 2.18159 D54 1.11608 -0.00000 0.00002 -0.00001 0.00001 1.11610 D55 -0.98205 -0.00000 0.00000 0.00000 0.00001 -0.98204 D56 -3.07521 -0.00000 0.00003 -0.00001 0.00002 -3.07519 D57 -1.05168 0.00000 0.00002 0.00003 0.00005 -1.05163 D58 3.13337 0.00000 0.00000 0.00004 0.00004 3.13342 D59 1.04021 0.00000 0.00003 0.00003 0.00006 1.04026 D60 -3.12109 -0.00000 -0.00000 0.00001 0.00001 -3.12108 D61 1.06396 0.00000 -0.00002 0.00002 -0.00000 1.06396 D62 -1.02920 -0.00000 0.00001 0.00001 0.00001 -1.02919 D63 1.88137 0.00000 -0.00020 0.00018 -0.00003 1.88135 D64 -1.24687 0.00000 -0.00025 0.00028 0.00003 -1.24683 D65 -2.23699 0.00000 -0.00020 0.00015 -0.00005 -2.23705 D66 0.91795 0.00000 -0.00025 0.00026 0.00001 0.91796 D67 -0.15284 0.00000 -0.00020 0.00018 -0.00002 -0.15286 D68 3.00211 0.00000 -0.00024 0.00028 0.00004 3.00215 D69 -0.00580 0.00000 -0.00002 0.00005 0.00003 -0.00577 D70 3.12760 0.00000 0.00002 0.00001 0.00003 3.12763 D71 -3.13803 0.00000 -0.00004 0.00006 0.00002 -3.13802 D72 -0.00464 0.00000 -0.00001 0.00003 0.00002 -0.00462 D73 -3.12988 -0.00000 0.00000 -0.00003 -0.00003 -3.12991 D74 0.01848 -0.00000 -0.00000 -0.00003 -0.00003 0.01845 D75 0.00257 -0.00000 0.00003 -0.00005 -0.00002 0.00255 D76 -3.13225 -0.00000 0.00002 -0.00004 -0.00002 -3.13227 D77 3.13660 -0.00000 0.00003 -0.00003 -0.00000 3.13660 D78 -0.00250 -0.00000 0.00002 -0.00002 0.00000 -0.00250 D79 0.00304 0.00000 -0.00001 0.00001 -0.00000 0.00304 D80 -3.13606 0.00000 -0.00001 0.00002 0.00000 -3.13606 D81 0.00090 0.00000 -0.00003 0.00004 0.00001 0.00091 D82 -3.14103 0.00000 0.00000 0.00001 0.00001 -3.14102 D83 3.13558 0.00000 -0.00002 0.00003 0.00001 3.13559 D84 -0.00635 -0.00000 0.00001 0.00000 0.00001 -0.00634 D85 0.00330 -0.00000 0.00002 -0.00004 -0.00002 0.00327 D86 -3.12552 -0.00000 -0.00006 -0.00004 -0.00010 -3.12562 D87 3.12975 -0.00000 0.00004 -0.00001 0.00004 3.12979 D88 0.00093 -0.00000 -0.00003 -0.00001 -0.00004 0.00090 D89 -2.96140 -0.00000 -0.00034 -0.00024 -0.00058 -2.96198 D90 0.18250 -0.00000 -0.00039 -0.00020 -0.00060 0.18190 D91 0.19589 -0.00000 -0.00037 -0.00028 -0.00064 0.19525 D92 -2.94340 -0.00000 -0.00042 -0.00024 -0.00066 -2.94405 D93 -3.14103 0.00000 -0.00001 0.00002 0.00000 -3.14102 D94 0.00076 -0.00000 0.00001 -0.00002 -0.00001 0.00075 D95 -0.00195 0.00000 -0.00001 0.00001 0.00000 -0.00194 D96 3.13984 -0.00000 0.00001 -0.00003 -0.00002 3.13983 D97 3.13914 -0.00000 0.00003 -0.00004 -0.00001 3.13913 D98 -0.00265 -0.00000 0.00001 -0.00000 0.00001 -0.00264 D99 -0.00212 -0.00000 0.00000 -0.00001 -0.00001 -0.00213 D100 3.13928 0.00000 -0.00002 0.00002 0.00001 3.13929 D101 -3.13085 -0.00000 -0.00006 0.00001 -0.00005 -3.13090 D102 0.02413 -0.00000 -0.00008 -0.00001 -0.00009 0.02403 D103 0.00845 -0.00000 -0.00001 -0.00003 -0.00004 0.00841 D104 -3.11976 -0.00000 -0.00003 -0.00005 -0.00008 -3.11984 D105 3.13254 0.00000 0.00006 -0.00001 0.00005 3.13259 D106 -0.00555 0.00000 0.00006 -0.00001 0.00005 -0.00550 D107 -0.00681 0.00000 0.00000 0.00003 0.00003 -0.00678 D108 3.13828 0.00000 0.00001 0.00003 0.00003 3.13832 D109 -0.00438 0.00000 0.00000 0.00002 0.00002 -0.00436 D110 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D111 3.12401 0.00000 0.00002 0.00004 0.00006 3.12407 D112 -0.01105 0.00000 0.00002 0.00001 0.00004 -0.01101 D113 0.00114 -0.00000 0.00001 -0.00001 -0.00001 0.00113 D114 -3.13826 -0.00000 -0.00001 -0.00000 -0.00001 -3.13828 D115 3.13917 -0.00000 0.00000 -0.00001 -0.00001 3.13916 D116 -0.00023 -0.00000 -0.00001 -0.00000 -0.00002 -0.00025 D117 -0.00143 -0.00000 0.00001 -0.00000 0.00000 -0.00143 D118 -3.14016 -0.00000 0.00002 -0.00003 -0.00002 -3.14017 D119 3.13367 0.00000 0.00001 0.00002 0.00003 3.13369 D120 -0.00506 -0.00000 0.00002 -0.00001 0.00001 -0.00505 D121 0.00305 0.00000 -0.00001 0.00000 -0.00001 0.00304 D122 -3.14142 0.00000 -0.00002 0.00003 0.00001 -3.14141 D123 -3.14073 -0.00000 0.00000 -0.00001 -0.00000 -3.14073 D124 -0.00201 0.00000 -0.00000 0.00002 0.00002 -0.00199 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002449 0.000006 NO RMS Displacement 0.000392 0.000004 NO Predicted change in Energy=-1.819974D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756787 -1.643495 2.625853 2 9 0 -3.560421 -0.997136 1.758410 3 9 0 -6.956383 -0.902084 -1.469203 4 8 0 -0.770105 0.266733 -1.211641 5 7 0 -2.128073 1.985460 0.758473 6 7 0 1.553681 -1.072806 0.258450 7 7 0 -1.848244 2.694294 -0.356693 8 7 0 -3.716062 3.485740 0.629910 9 7 0 8.605515 0.946460 -1.738183 10 6 0 -1.495792 -0.219480 -0.106879 11 6 0 -0.874825 -1.587429 0.300878 12 6 0 -1.371475 0.792611 1.060113 13 6 0 -2.971506 -0.418699 -0.465844 14 6 0 -0.802457 -2.539646 -0.894102 15 6 0 0.486558 -1.413012 0.912420 16 6 0 -3.933696 -0.792238 0.472859 17 6 0 -3.419069 -0.218123 -1.772692 18 6 0 2.652178 -0.968807 1.079839 19 6 0 -5.274856 -0.960953 0.167854 20 6 0 -4.754661 -0.376841 -2.130922 21 6 0 -3.248833 2.459382 1.322567 22 6 0 2.407034 -1.241071 2.403353 23 6 0 -5.662649 -0.745781 -1.148233 24 6 0 3.938706 -0.572823 0.494630 25 6 0 -2.829093 3.582556 -0.387773 26 6 0 5.136363 -0.651448 1.221812 27 6 0 3.975722 -0.099924 -0.826181 28 6 0 6.338129 -0.260269 0.653375 29 6 0 5.172342 0.292429 -1.405978 30 6 0 6.361250 0.215523 -0.666448 31 6 0 7.598199 0.618393 -1.257470 32 1 0 -1.535467 -2.012492 1.063688 33 1 0 -0.319384 1.060474 1.182542 34 1 0 -1.749595 0.384665 1.996166 35 1 0 -0.130430 -2.137837 -1.653759 36 1 0 -1.793052 -2.675119 -1.336226 37 1 0 -0.427447 -3.515966 -0.576219 38 1 0 -0.979633 1.217607 -1.286420 39 1 0 -2.686956 0.064166 -2.521159 40 1 0 -5.989005 -1.247382 0.931167 41 1 0 -5.092789 -0.219205 -3.149330 42 1 0 -3.672972 2.036776 2.222338 43 1 0 3.089815 -1.216631 3.241263 44 1 0 -2.895997 4.325473 -1.170389 45 1 0 5.135597 -1.032968 2.237954 46 1 0 3.048701 -0.043231 -1.386705 47 1 0 7.261332 -0.325301 1.220163 48 1 0 5.194614 0.660273 -2.426850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450677 0.000000 3 F 8.764255 4.686051 0.000000 4 O 4.550465 4.266666 6.300993 0.000000 5 N 4.997883 3.456497 6.050870 2.946090 0.000000 6 N 2.562289 5.330071 8.685340 3.058679 4.812310 7 N 5.873515 4.586051 6.345446 2.790407 1.350683 8 N 7.092194 4.625356 5.844566 4.736241 2.188397 9 N 9.346401 12.806784 15.673612 9.414962 11.068998 10 C 3.817035 2.889074 5.669209 1.408376 2.451606 11 C 2.840917 3.112117 6.370889 2.395120 3.813864 12 C 3.593835 2.912438 6.360867 2.408124 1.444409 13 C 4.995887 2.372492 4.137588 2.423262 2.826714 14 C 3.952772 4.125715 6.393994 2.824472 4.996483 15 C 1.749857 4.155321 7.831382 2.985361 4.290641 16 C 5.230741 1.354238 3.594482 3.737281 3.325275 17 C 6.230301 3.618773 3.615591 2.750796 3.595725 18 C 2.537296 6.249612 9.941152 4.299937 5.628656 19 C 6.548918 2.338902 2.347543 4.868573 4.351140 20 C 7.389681 4.115565 2.358247 4.139560 4.563774 21 C 5.880234 3.497794 5.730563 4.168215 1.341234 22 C 1.713116 6.007160 10.138302 5.043398 5.803734 23 C 7.500584 3.595985 1.342088 4.996618 4.856792 24 C 3.976564 7.616698 11.075559 5.078298 6.589402 25 C 7.017983 5.110237 6.189992 3.989094 2.087109 26 C 4.704910 8.720177 12.391081 6.453767 7.742092 27 C 4.965954 8.017391 10.980340 4.775551 6.642008 28 C 6.079093 9.987260 13.478179 7.367700 8.759618 29 C 6.284950 9.377499 12.187568 5.945679 7.800465 30 C 6.760563 10.285429 13.388533 7.152348 8.788156 31 C 8.185430 11.671345 14.635318 8.375815 10.026628 32 H 2.798383 2.369394 6.085628 3.310252 4.053141 33 H 3.248498 3.881972 7.411690 2.562282 2.075280 34 H 3.285101 2.290195 6.385542 3.356089 2.058561 35 H 4.398478 4.970808 6.939364 2.527174 5.177935 36 H 4.823276 3.939035 5.460890 3.117120 5.120644 37 H 3.893818 4.648712 7.089203 3.850972 5.910940 38 H 5.148490 4.564706 6.344134 0.976552 2.467813 39 H 6.423955 4.494887 4.502028 2.330276 3.841835 40 H 6.966676 2.577784 2.610906 5.841326 5.038639 41 H 8.342595 5.199927 2.600410 4.761972 5.377826 42 H 5.773212 3.071240 5.748491 4.832380 2.128908 43 H 2.450299 6.817087 11.100159 6.076817 6.606360 44 H 7.961336 6.111423 6.625962 4.581974 3.128238 45 H 4.438151 8.709304 12.648166 6.961770 8.003791 46 H 4.890229 7.381204 10.042217 3.835362 5.959560 47 H 6.784004 10.855939 14.481325 8.412381 9.680583 48 H 7.108549 9.844493 12.288400 6.099957 8.094698 6 7 8 9 10 6 N 0.000000 7 N 5.112977 0.000000 8 N 6.977716 2.255774 0.000000 9 N 7.602127 10.688522 12.801447 0.000000 10 C 3.187620 2.945624 4.381907 10.298396 0.000000 11 C 2.482797 4.439943 5.823911 10.022734 1.556648 12 C 3.560756 2.418894 3.596541 10.363129 1.549727 13 C 4.629231 3.311247 4.123068 11.726462 1.531756 14 C 3.005226 5.364382 6.864181 10.068532 2.546292 15 C 1.296985 4.892025 6.460619 8.860601 2.528478 16 C 5.498727 4.146464 4.286388 12.850820 2.570511 17 C 5.439142 3.599266 4.424850 12.080896 2.544392 18 C 1.375569 5.977937 7.784594 6.859425 4.378978 19 C 6.830054 5.037622 4.734597 14.139868 3.860904 20 C 6.781493 4.585522 4.860084 13.431294 3.839497 21 C 6.055811 2.199260 1.323438 12.336235 3.506105 22 C 2.314548 6.419684 7.936003 7.769091 4.751522 23 C 7.359424 5.197147 4.985656 14.380271 4.327136 24 C 2.448286 6.699820 8.665201 5.391918 5.479090 25 C 6.426407 1.323646 1.353427 11.811979 4.038820 26 C 3.733794 7.903822 9.789387 4.832173 6.777720 27 C 2.826518 6.476624 8.610501 4.833388 5.519888 28 C 4.868996 8.761643 10.729394 3.509527 7.870830 29 C 4.210569 7.493903 9.661563 3.510668 6.812761 30 C 5.062405 8.581145 10.673663 2.592220 7.888945 31 C 6.457118 9.713705 11.823552 1.163356 9.204704 32 H 3.327800 4.926372 5.930743 10.929107 2.141657 33 H 2.985499 2.715884 4.210076 9.391349 2.164446 34 H 4.006933 3.298493 3.917948 11.022217 2.202772 35 H 2.761714 5.289872 7.049575 9.264812 2.817294 36 H 4.038691 5.458308 6.746840 11.018511 2.762214 37 H 3.254316 6.374494 7.829024 10.141883 3.496922 38 H 3.748373 1.949226 4.037919 9.599618 1.929496 39 H 5.196338 3.507979 4.763975 11.353915 2.707041 40 H 7.574638 5.860144 5.259228 14.997945 4.724731 41 H 7.517791 5.178259 5.468515 13.820045 4.711146 42 H 6.390951 3.226974 2.153412 12.947423 3.905900 43 H 3.358209 7.254312 8.674758 7.739301 5.764734 44 H 7.140212 2.102530 2.149123 12.001037 4.873215 45 H 4.092693 8.330588 10.067591 5.636322 7.080630 46 H 2.449825 5.703949 7.891919 5.655193 4.724556 47 H 5.836174 9.725677 11.635102 3.489415 8.857734 48 H 4.844666 7.617391 9.834998 3.491476 7.135668 11 12 13 14 15 11 C 0.000000 12 C 2.547095 0.000000 13 C 2.519894 2.521095 0.000000 14 C 1.529683 3.904698 3.063754 0.000000 15 C 1.502588 2.887710 3.853113 2.488852 0.000000 16 C 3.165217 3.069461 1.395172 3.837535 4.485223 17 C 3.556384 3.638545 1.395849 3.606667 4.887894 18 C 3.664591 4.392353 5.858120 4.277672 2.217038 19 C 4.446396 4.371212 2.449701 4.860285 5.826888 20 C 4.736275 4.795443 2.440057 4.671977 6.148655 21 C 4.801713 2.524180 3.399806 5.990714 5.395999 22 C 3.912922 4.496363 6.151201 4.781248 2.437349 23 C 5.072627 5.065335 2.795512 5.186906 6.519527 24 C 4.923113 5.512005 6.978344 5.317480 3.577400 25 C 5.569753 3.464797 4.004550 6.468769 6.135123 26 C 6.152931 6.668088 8.284919 6.581183 4.721905 27 C 5.197186 5.739969 6.963867 5.365431 4.113539 28 C 7.342500 7.791789 9.378009 7.653640 5.969657 29 C 6.558616 7.010943 8.228718 6.631808 5.499097 30 C 7.519783 7.944122 9.356432 7.678638 6.297377 31 C 8.893045 9.265884 10.649925 8.981997 7.707819 32 H 1.094991 2.809894 2.634739 2.155954 2.114437 33 H 2.845565 1.092536 3.455269 4.184097 2.615462 34 H 2.743789 1.088847 2.863556 4.219278 3.067006 35 H 2.162794 4.182442 3.526795 1.090940 2.737028 36 H 2.169405 4.236192 2.690307 1.093209 3.441794 37 H 2.165340 4.704530 4.009673 1.093107 2.733838 38 H 3.224706 2.416688 2.705254 3.781832 3.728910 39 H 3.738379 3.884151 2.130362 3.602567 4.903337 40 H 5.164081 5.049731 3.426902 5.648171 6.477708 41 H 5.618470 5.708885 3.426476 5.373775 7.003721 42 H 4.965531 2.862796 3.707794 6.236640 5.560450 43 H 4.949922 5.357012 7.149752 5.831071 3.498431 44 H 6.419671 4.447519 4.796796 7.182555 6.979253 45 H 6.339153 6.860177 8.568136 6.880431 4.849230 46 H 4.541645 5.120889 6.101790 4.615860 3.704977 47 H 8.284630 8.706359 10.371225 8.625435 6.868433 48 H 7.023586 7.435721 8.467304 6.968045 6.133109 16 17 18 19 20 16 C 0.000000 17 C 2.374225 0.000000 18 C 6.616142 6.749852 0.000000 19 C 1.385713 2.785939 7.979326 0.000000 20 C 2.761559 1.391879 8.094484 2.428201 0.000000 21 C 3.429879 4.096173 6.828860 4.139664 4.715746 22 C 6.643276 7.240804 1.373285 8.005457 8.520353 23 C 2.370521 2.387890 8.611062 1.388801 1.387889 24 C 7.875489 7.707361 1.467796 9.227521 9.083312 25 C 4.593436 4.087937 7.274140 5.189792 4.735314 26 C 9.102018 9.074703 2.508395 10.469006 10.447420 27 C 8.045229 7.456058 2.477829 9.343590 8.831683 28 C 10.287175 10.054377 3.777583 11.644230 11.437477 29 C 9.360900 8.614376 3.757822 10.639166 9.975914 30 C 10.406706 9.852232 4.267244 11.725149 11.227603 31 C 11.746001 11.060986 5.696082 13.047660 12.423630 32 H 2.754923 3.848736 4.315774 3.986387 4.821213 33 H 4.123038 4.469482 3.599821 5.447243 5.719843 34 H 2.911334 4.165907 4.695439 4.192955 5.161702 35 H 4.560479 3.809802 4.072112 5.582871 4.971147 36 H 3.376446 2.978467 5.339376 4.162161 3.832069 37 H 4.562131 4.610544 4.326041 5.529838 5.567404 38 H 3.982590 2.872042 4.854857 5.030902 4.184051 39 H 3.354389 1.084380 6.522313 3.870257 2.149925 40 H 2.154413 3.869728 8.646950 1.083835 3.414357 41 H 3.846052 2.167135 8.856201 3.403976 1.084590 42 H 3.336461 4.594485 7.095517 3.971562 5.093767 43 H 7.561342 8.276614 2.219166 8.915096 9.544707 44 H 5.474308 4.613094 7.992194 5.949467 5.146748 45 H 9.242596 9.483225 2.740933 10.614519 10.832118 46 H 7.264493 6.481637 2.664162 8.517069 7.845866 47 H 11.229655 11.092323 4.655973 12.596325 12.474635 48 H 9.687319 8.683032 4.627607 10.907367 10.007560 21 22 23 24 25 21 C 0.000000 22 C 6.844727 0.000000 23 C 4.712157 8.830563 0.000000 24 C 7.844773 2.536887 9.742429 0.000000 25 C 2.088771 7.646881 5.228943 7.990551 0.000000 26 C 8.944212 3.031985 11.056431 1.403339 9.163298 27 C 7.959986 3.767345 9.665353 1.403405 7.749734 28 C 9.987701 4.413378 12.144965 2.424896 9.994461 29 C 9.113552 4.950712 10.887669 2.425454 8.711179 30 C 10.067015 5.213557 12.071883 2.799699 9.791679 31 C 11.300617 6.618718 13.331279 4.228563 10.875250 32 H 4.795863 4.234750 4.850853 5.688852 5.923239 33 H 3.249342 3.771053 6.102913 4.612180 3.889142 34 H 2.646867 4.481783 5.145594 5.960550 4.132189 35 H 6.302172 4.868580 5.727025 4.860320 6.450456 36 H 5.962515 5.803590 4.327986 6.373753 6.413380 37 H 6.875347 4.699710 5.950501 5.373276 7.496160 38 H 3.673974 5.579340 5.079825 5.528819 3.133856 39 H 4.563659 7.204387 3.375750 7.307539 4.117111 40 H 4.626212 8.524132 2.163797 9.960172 5.920553 41 H 5.529273 9.387430 2.146256 9.745327 5.215736 42 H 1.080777 6.909669 4.802310 8.229983 3.148690 43 H 7.574492 1.081148 9.802806 2.946031 8.440117 44 H 3.133946 8.478218 5.776891 8.571975 1.081152 45 H 9.128697 2.741481 11.320373 2.164130 9.572554 46 H 7.298093 4.026301 8.742886 2.147556 6.978012 47 H 10.873294 5.079644 13.145926 3.409913 10.939537 48 H 9.412052 5.892077 11.022341 3.410700 8.779376 26 27 28 29 30 26 C 0.000000 27 C 2.417755 0.000000 28 C 1.385779 2.792089 0.000000 29 C 2.792397 1.386363 2.430117 0.000000 30 C 2.411952 2.411589 1.403155 1.402256 0.000000 31 C 3.717523 3.718108 2.451765 2.452161 1.428865 32 H 6.811076 6.132106 8.076642 7.510433 8.385438 33 H 5.718163 4.881540 6.807853 6.119590 6.983092 34 H 7.006395 6.401541 8.223764 7.713384 8.538380 35 H 6.182020 4.658161 7.119718 5.838405 6.975313 36 H 7.658694 6.338023 8.712411 7.571520 8.677388 37 H 6.511095 5.578505 7.608185 6.822756 7.747164 38 H 6.869498 5.148132 7.713402 6.222302 7.434858 39 H 8.702083 6.876857 9.572621 7.941303 9.237580 40 H 11.145107 10.183355 12.369712 11.506908 12.538790 41 H 11.132353 9.362113 12.046914 10.424680 11.728116 42 H 9.264555 8.506555 10.390390 9.718385 10.599418 43 H 2.930183 4.309984 4.261846 5.311405 5.293728 44 H 9.747367 8.180657 10.470159 9.023250 10.141118 45 H 1.085404 3.406582 2.134020 3.877663 3.390650 46 H 3.395972 1.084791 3.876773 2.150091 3.399810 47 H 2.149853 3.877312 1.085257 3.412050 2.159153 48 H 3.877724 2.150753 3.412156 1.085350 2.158207 31 32 33 34 35 31 C 0.000000 32 H 9.784334 0.000000 33 H 8.296820 3.306978 0.000000 34 H 9.900608 2.581032 1.778821 0.000000 35 H 8.214960 3.061758 4.278960 4.722993 0.000000 36 H 9.952338 2.503001 4.740311 4.524268 1.775897 37 H 9.053619 2.485445 4.903949 4.855940 1.774416 38 H 8.598785 4.033051 2.560546 3.473039 3.480673 39 H 10.377307 4.299949 4.507264 4.624671 3.483823 40 H 13.888246 4.520725 6.126499 4.665876 6.465110 41 H 12.858534 5.798271 6.571765 6.165853 5.526562 42 H 11.881085 4.723131 3.644296 2.545585 6.708287 43 H 6.628080 5.173825 4.587611 5.247314 5.931260 44 H 11.130057 6.856525 4.778644 5.183751 7.046728 45 H 4.583601 6.844082 5.937441 7.033776 6.640573 46 H 4.599172 5.558508 4.377578 5.886472 3.816486 47 H 2.672584 8.958502 7.706428 9.072102 8.135285 48 H 2.673280 8.038751 6.602427 8.237783 6.064914 36 37 38 39 40 36 H 0.000000 37 H 1.774686 0.000000 38 H 3.977115 4.818299 0.000000 39 H 3.115576 4.658918 2.402073 0.000000 40 H 4.978507 6.192706 6.007301 4.954013 0.000000 41 H 4.495234 6.265378 4.738451 2.502586 4.302419 42 H 6.196727 7.014149 4.498499 5.231077 4.220997 43 H 6.850035 5.677256 6.556359 8.259360 9.368162 44 H 7.088884 8.242265 3.653046 4.475155 6.711181 45 H 7.967282 6.710611 7.408262 9.221994 11.203143 46 H 5.511075 4.979998 4.222232 5.847758 9.407584 47 H 9.697352 8.516140 8.750830 10.635676 13.285525 48 H 7.819321 7.243850 6.303375 7.904643 11.831685 41 42 43 44 45 41 H 0.000000 42 H 5.996678 0.000000 43 H 10.430223 7.573517 0.000000 44 H 5.421826 4.165623 9.274025 0.000000 45 H 11.589000 9.328154 2.285953 10.238954 0.000000 46 H 8.331967 7.907750 4.774583 7.380501 4.298008 47 H 13.104505 11.231330 4.720261 11.424350 2.460781 48 H 10.350175 10.106621 6.330912 8.970528 4.962957 46 47 48 46 H 0.000000 47 H 4.962014 0.000000 48 H 2.486315 4.306203 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865942 0.0629202 0.0602547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0415891963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9872917110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000022 -0.000021 0.000011 Rot= 1.000000 -0.000011 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 813 242. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935849 A.U. after 6 cycles NFock= 6 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 0.000002033 -0.000003809 -0.000002155 2 9 0.000003360 0.000000913 0.000002507 3 9 -0.000006366 0.000000604 -0.000000138 4 8 -0.000001189 0.000001009 -0.000002615 5 7 -0.000009339 0.000009246 0.000013390 6 7 -0.000008098 0.000001140 0.000008321 7 7 -0.000000320 -0.000000658 0.000000668 8 7 0.000005024 -0.000002763 0.000001480 9 7 -0.000012197 0.000007990 0.000004887 10 6 -0.000005091 -0.000002921 0.000002689 11 6 0.000006256 0.000003617 -0.000001829 12 6 -0.000000082 -0.000003032 -0.000006572 13 6 -0.000002484 -0.000001162 -0.000000181 14 6 -0.000001043 -0.000000209 0.000002411 15 6 0.000003882 0.000001452 -0.000008985 16 6 0.000008420 0.000000275 -0.000001383 17 6 0.000001562 0.000001546 0.000003295 18 6 0.000008250 0.000003329 0.000002176 19 6 -0.000012282 0.000000428 -0.000009018 20 6 -0.000003695 -0.000000966 0.000000573 21 6 0.000005648 -0.000005741 -0.000002552 22 6 -0.000001238 -0.000003311 -0.000003193 23 6 0.000009455 0.000000849 0.000010729 24 6 -0.000000673 -0.000004359 -0.000005591 25 6 0.000003272 0.000000291 0.000002111 26 6 -0.000001995 0.000003318 -0.000009876 27 6 0.000000570 -0.000004363 0.000007340 28 6 -0.000007421 0.000001164 -0.000008399 29 6 0.000003523 0.000000621 0.000003827 30 6 -0.000005662 0.000007458 0.000002935 31 6 0.000020422 -0.000014193 -0.000015794 32 1 -0.000001744 -0.000000043 0.000004208 33 1 0.000002775 -0.000000638 -0.000000449 34 1 -0.000001442 -0.000001380 0.000001026 35 1 -0.000001788 0.000001434 0.000001112 36 1 -0.000002454 -0.000000567 -0.000003455 37 1 0.000000481 -0.000002365 -0.000003947 38 1 0.000002277 0.000003123 0.000001707 39 1 -0.000000432 0.000002074 0.000001871 40 1 0.000002838 -0.000000072 0.000002215 41 1 -0.000000466 0.000001756 0.000003031 42 1 -0.000001413 -0.000001544 0.000004064 43 1 0.000001655 -0.000001601 -0.000001972 44 1 -0.000002059 0.000001825 0.000003703 45 1 0.000000917 -0.000001891 0.000001844 46 1 -0.000002631 0.000000809 -0.000002637 47 1 0.000000926 -0.000000229 -0.000002378 48 1 0.000000054 0.000001546 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020422 RMS 0.000004873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019347 RMS 0.000002654 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= -1.31D-08 DEPred=-1.82D-08 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.67D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00171 0.00363 0.00465 0.00675 0.00729 Eigenvalues --- 0.00994 0.01012 0.01330 0.01512 0.01630 Eigenvalues --- 0.01718 0.01809 0.01847 0.01989 0.02049 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02171 0.02179 0.02192 0.02197 0.02201 Eigenvalues --- 0.02221 0.02225 0.02243 0.02251 0.02261 Eigenvalues --- 0.02416 0.02444 0.02503 0.02512 0.02692 Eigenvalues --- 0.02816 0.03942 0.04672 0.04900 0.05211 Eigenvalues --- 0.05625 0.05666 0.05697 0.05905 0.06427 Eigenvalues --- 0.06756 0.07939 0.08454 0.09203 0.12739 Eigenvalues --- 0.14698 0.15744 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16082 0.16227 0.16303 0.16979 Eigenvalues --- 0.17352 0.19095 0.20483 0.21966 0.22295 Eigenvalues --- 0.22710 0.22748 0.23463 0.23921 0.24139 Eigenvalues --- 0.24348 0.24655 0.24784 0.24995 0.25002 Eigenvalues --- 0.25158 0.25297 0.25726 0.25957 0.27333 Eigenvalues --- 0.27623 0.28928 0.29339 0.29557 0.30860 Eigenvalues --- 0.32144 0.32861 0.33761 0.34239 0.34450 Eigenvalues --- 0.34459 0.34515 0.34673 0.34827 0.35330 Eigenvalues --- 0.35339 0.35350 0.35415 0.35456 0.35499 Eigenvalues --- 0.35582 0.35889 0.35893 0.36055 0.36078 Eigenvalues --- 0.36766 0.41254 0.41537 0.41676 0.42345 Eigenvalues --- 0.42842 0.43475 0.44857 0.45412 0.46086 Eigenvalues --- 0.46564 0.46679 0.47390 0.47516 0.47773 Eigenvalues --- 0.48163 0.48776 0.48868 0.49988 0.52257 Eigenvalues --- 0.52781 0.53467 0.55710 0.56368 0.60827 Eigenvalues --- 0.62339 0.65781 1.26793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.15960228D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40389 -0.29745 -0.12106 0.01462 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033362 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30675 0.00000 0.00004 0.00001 0.00005 3.30680 R2 3.23732 0.00000 -0.00001 0.00000 -0.00001 3.23731 R3 2.55914 0.00000 0.00001 0.00001 0.00002 2.55915 R4 2.53618 0.00001 -0.00001 0.00000 -0.00001 2.53617 R5 2.66145 0.00000 -0.00002 0.00000 -0.00002 2.66143 R6 1.84542 0.00000 -0.00001 0.00000 -0.00000 1.84541 R7 2.55242 0.00000 -0.00001 0.00000 -0.00001 2.55241 R8 2.72954 0.00000 -0.00001 0.00000 -0.00000 2.72954 R9 2.53457 -0.00001 0.00000 -0.00001 -0.00000 2.53456 R10 2.45095 -0.00001 -0.00001 -0.00001 -0.00002 2.45093 R11 2.59945 0.00000 0.00002 0.00001 0.00002 2.59947 R12 2.50133 -0.00000 -0.00000 -0.00000 -0.00001 2.50132 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55761 -0.00000 0.00001 -0.00000 0.00001 2.55762 R15 2.19842 -0.00001 0.00001 -0.00001 -0.00000 2.19842 R16 2.94164 0.00000 0.00003 0.00001 0.00004 2.94168 R17 2.92856 -0.00000 -0.00000 0.00000 -0.00000 2.92856 R18 2.89460 -0.00000 0.00001 0.00000 0.00001 2.89461 R19 2.89068 0.00000 -0.00001 0.00001 0.00000 2.89068 R20 2.83948 0.00000 -0.00001 -0.00000 -0.00001 2.83946 R21 2.06923 0.00000 -0.00001 0.00001 -0.00000 2.06923 R22 2.06459 0.00000 0.00000 0.00001 0.00001 2.06460 R23 2.05762 0.00000 -0.00000 -0.00000 -0.00000 2.05762 R24 2.63649 -0.00001 -0.00001 -0.00001 -0.00002 2.63647 R25 2.63777 -0.00000 0.00001 -0.00000 0.00001 2.63778 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06586 0.00000 -0.00000 0.00000 0.00000 2.06587 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61862 0.00001 0.00000 0.00001 0.00001 2.61863 R30 2.63027 0.00000 -0.00001 -0.00000 -0.00001 2.63026 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59513 -0.00000 -0.00000 -0.00000 -0.00001 2.59513 R33 2.77373 -0.00000 -0.00000 -0.00001 -0.00001 2.77372 R34 2.62445 -0.00001 -0.00000 -0.00001 -0.00001 2.62444 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00001 0.00000 0.00002 2.62274 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R40 2.65193 -0.00001 0.00000 -0.00001 -0.00001 2.65192 R41 2.65205 -0.00001 0.00000 -0.00001 -0.00001 2.65205 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61874 -0.00000 0.00001 -0.00000 0.00001 2.61875 R44 2.05112 0.00000 -0.00001 0.00001 0.00000 2.05112 R45 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R47 2.65158 -0.00001 -0.00000 -0.00001 -0.00001 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64988 -0.00001 0.00000 -0.00001 -0.00000 2.64988 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70016 0.00001 -0.00001 0.00001 0.00001 2.70017 A1 1.56144 0.00000 -0.00001 0.00000 -0.00001 1.56143 A2 1.86049 0.00000 0.00001 0.00001 0.00002 1.86052 A3 2.09128 -0.00001 -0.00000 -0.00001 -0.00001 2.09126 A4 1.91232 0.00000 0.00000 0.00000 0.00001 1.91233 A5 2.26749 0.00000 0.00003 0.00001 0.00003 2.26752 A6 1.95605 0.00001 0.00000 0.00001 0.00002 1.95606 A7 1.79060 -0.00000 0.00001 -0.00000 0.00001 1.79061 A8 1.79021 0.00000 0.00000 0.00001 0.00001 1.79021 A9 1.87896 -0.00000 0.00001 0.00000 0.00001 1.87898 A10 1.90064 0.00000 0.00000 0.00001 0.00001 1.90066 A11 1.93637 0.00000 -0.00001 0.00001 0.00001 1.93638 A12 1.92267 -0.00000 0.00000 -0.00004 -0.00003 1.92264 A13 1.90859 0.00000 -0.00001 -0.00000 -0.00001 1.90858 A14 1.91633 -0.00000 0.00000 0.00001 0.00001 1.91634 A15 1.94043 -0.00000 -0.00001 0.00000 -0.00000 1.94043 A16 1.94553 -0.00000 -0.00001 -0.00002 -0.00002 1.94551 A17 1.85765 0.00000 -0.00001 -0.00000 -0.00001 1.85764 A18 1.92552 0.00000 -0.00000 0.00001 0.00001 1.92553 A19 1.90827 -0.00000 0.00001 0.00001 0.00002 1.90829 A20 1.88406 -0.00000 0.00002 -0.00000 0.00001 1.88407 A21 1.91778 0.00001 -0.00001 0.00004 0.00003 1.91781 A22 1.90217 -0.00000 -0.00001 -0.00000 -0.00001 1.90216 A23 1.88287 -0.00000 0.00002 -0.00002 0.00000 1.88287 A24 1.89838 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A25 1.95500 -0.00000 0.00002 -0.00002 0.00000 1.95500 A26 1.90703 0.00000 -0.00002 -0.00000 -0.00002 1.90701 A27 2.14310 -0.00000 0.00003 0.00000 0.00003 2.14313 A28 2.10555 0.00000 -0.00002 0.00000 -0.00002 2.10553 A29 2.03450 0.00000 -0.00001 -0.00000 -0.00001 2.03449 A30 1.92180 -0.00000 0.00002 -0.00002 -0.00000 1.92180 A31 1.92859 0.00000 -0.00000 0.00001 0.00001 1.92860 A32 1.92308 0.00000 -0.00001 0.00002 0.00001 1.92309 A33 1.89886 -0.00000 -0.00000 -0.00001 -0.00001 1.89885 A34 1.89666 -0.00000 0.00000 -0.00001 -0.00001 1.89666 A35 1.89420 -0.00000 -0.00000 -0.00000 -0.00001 1.89419 A36 1.98364 -0.00000 -0.00000 -0.00001 -0.00001 1.98363 A37 2.12134 0.00000 -0.00002 -0.00000 -0.00003 2.12131 A38 2.17814 0.00000 0.00003 0.00001 0.00004 2.17818 A39 2.08187 -0.00000 0.00000 -0.00001 -0.00000 2.08186 A40 2.04575 0.00000 -0.00001 0.00000 -0.00001 2.04573 A41 2.15554 0.00000 0.00001 0.00000 0.00002 2.15556 A42 2.13205 -0.00000 0.00000 -0.00000 0.00000 2.13205 A43 2.05686 -0.00000 0.00000 -0.00001 -0.00000 2.05685 A44 2.09426 0.00000 -0.00001 0.00001 0.00000 2.09426 A45 2.00198 -0.00000 -0.00001 -0.00001 -0.00002 2.00196 A46 2.07405 -0.00000 -0.00000 -0.00001 -0.00001 2.07404 A47 2.20707 0.00001 0.00001 0.00002 0.00003 2.20709 A48 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A49 2.11167 -0.00000 0.00000 -0.00001 -0.00001 2.11167 A50 2.12275 0.00000 -0.00001 0.00001 0.00001 2.12276 A51 2.06672 0.00000 0.00001 0.00000 0.00001 2.06673 A52 2.12262 -0.00000 0.00000 -0.00000 0.00000 2.12262 A53 2.09384 -0.00000 -0.00001 -0.00000 -0.00001 2.09383 A54 1.92721 -0.00000 -0.00000 -0.00000 -0.00001 1.92720 A55 2.14112 0.00000 -0.00002 0.00000 -0.00002 2.14110 A56 2.21483 0.00000 0.00003 0.00000 0.00003 2.21486 A57 1.92165 -0.00000 0.00002 0.00000 0.00002 1.92167 A58 2.10948 0.00000 -0.00002 0.00000 -0.00002 2.10946 A59 2.25198 -0.00000 0.00001 -0.00001 0.00000 2.25198 A60 2.06890 0.00000 0.00001 0.00000 0.00002 2.06892 A61 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A62 2.12879 0.00000 -0.00001 -0.00000 -0.00001 2.12877 A63 2.12507 0.00000 0.00001 0.00000 0.00001 2.12508 A64 2.08204 0.00000 -0.00000 0.00000 0.00000 2.08204 A65 2.07608 -0.00000 -0.00001 -0.00001 -0.00001 2.07606 A66 2.00421 -0.00000 -0.00001 -0.00000 -0.00001 2.00419 A67 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A68 2.15664 -0.00000 0.00001 -0.00001 -0.00000 2.15664 A69 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09926 -0.00000 0.00001 0.00000 0.00001 2.09927 A71 2.07585 -0.00000 -0.00001 -0.00000 -0.00001 2.07583 A72 2.10800 0.00000 0.00001 0.00000 0.00001 2.10801 A73 2.07302 -0.00000 -0.00001 -0.00000 -0.00001 2.07301 A74 2.10217 -0.00000 0.00000 -0.00000 0.00000 2.10217 A75 2.08960 0.00000 -0.00000 0.00001 0.00001 2.08960 A76 2.10200 -0.00000 0.00000 -0.00000 -0.00000 2.10200 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08947 0.00000 -0.00001 0.00001 -0.00000 2.08947 A79 2.10250 -0.00000 0.00001 0.00000 0.00001 2.10250 A80 2.09122 -0.00000 -0.00000 -0.00001 -0.00001 2.09121 A81 2.09519 -0.00001 0.00001 -0.00001 -0.00001 2.09519 A82 2.09317 0.00000 -0.00001 0.00001 -0.00000 2.09317 A83 2.09482 0.00000 0.00000 0.00001 0.00001 2.09483 A84 3.14116 0.00000 0.00001 0.00001 0.00002 3.14118 A85 3.14140 -0.00002 0.00017 -0.00067 -0.00050 3.14089 D1 0.00520 0.00000 -0.00001 0.00001 0.00001 0.00521 D2 -3.12437 0.00000 0.00001 0.00002 0.00003 -3.12434 D3 -0.00455 -0.00000 0.00001 -0.00002 -0.00001 -0.00455 D4 3.12555 -0.00000 0.00005 0.00000 0.00005 3.12560 D5 -2.85015 0.00000 0.00005 0.00014 0.00018 -2.84997 D6 -0.76579 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-0.00002 -0.00001 -3.12110 D61 1.06396 0.00000 0.00000 -0.00001 -0.00001 1.06396 D62 -1.02919 -0.00000 0.00001 -0.00002 -0.00001 -1.02920 D63 1.88135 0.00000 -0.00004 0.00021 0.00017 1.88152 D64 -1.24683 0.00000 -0.00002 0.00022 0.00020 -1.24663 D65 -2.23705 0.00000 -0.00005 0.00021 0.00016 -2.23689 D66 0.91796 0.00000 -0.00003 0.00022 0.00018 0.91814 D67 -0.15286 0.00000 -0.00004 0.00023 0.00019 -0.15266 D68 3.00215 0.00000 -0.00002 0.00023 0.00022 3.00237 D69 -0.00577 0.00000 0.00001 0.00003 0.00004 -0.00574 D70 3.12763 -0.00000 0.00002 -0.00000 0.00001 3.12764 D71 -3.13802 0.00000 -0.00000 0.00003 0.00003 -3.13799 D72 -0.00462 0.00000 0.00001 0.00000 0.00001 -0.00461 D73 -3.12991 -0.00000 -0.00001 -0.00001 -0.00003 -3.12994 D74 0.01845 -0.00000 -0.00001 -0.00002 -0.00003 0.01842 D75 0.00255 -0.00000 -0.00001 -0.00002 -0.00002 0.00252 D76 -3.13227 -0.00000 -0.00000 -0.00002 -0.00003 -3.13230 D77 3.13660 -0.00000 0.00001 -0.00002 -0.00002 3.13658 D78 -0.00250 -0.00000 0.00001 -0.00002 -0.00001 -0.00251 D79 0.00304 0.00000 -0.00000 0.00001 0.00001 0.00305 D80 -3.13606 0.00000 -0.00000 0.00001 0.00001 -3.13605 D81 0.00091 0.00000 -0.00000 0.00002 0.00002 0.00093 D82 -3.14102 0.00000 0.00001 0.00000 0.00001 -3.14102 D83 3.13559 0.00000 -0.00000 0.00003 0.00003 3.13562 D84 -0.00634 0.00000 0.00000 0.00001 0.00001 -0.00633 D85 0.00327 0.00000 -0.00001 0.00002 0.00001 0.00328 D86 -3.12562 -0.00000 -0.00005 -0.00000 -0.00006 -3.12568 D87 3.12979 0.00000 0.00002 0.00002 0.00004 3.12983 D88 0.00090 0.00000 -0.00002 -0.00001 -0.00003 0.00087 D89 -2.96198 -0.00000 -0.00030 -0.00017 -0.00048 -2.96245 D90 0.18190 -0.00000 -0.00032 -0.00013 -0.00045 0.18145 D91 0.19525 -0.00000 -0.00034 -0.00017 -0.00050 0.19475 D92 -2.94405 -0.00000 -0.00035 -0.00013 -0.00048 -2.94453 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00075 -0.00000 -0.00000 -0.00001 -0.00001 0.00074 D95 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13983 -0.00000 -0.00001 -0.00001 -0.00001 3.13981 D97 3.13913 -0.00000 0.00000 -0.00001 -0.00001 3.13912 D98 -0.00264 -0.00000 0.00001 -0.00001 -0.00000 -0.00265 D99 -0.00213 0.00000 -0.00001 0.00000 -0.00000 -0.00213 D100 3.13929 0.00000 0.00000 0.00001 0.00001 3.13930 D101 -3.13090 0.00000 -0.00003 0.00002 -0.00001 -3.13091 D102 0.02403 0.00000 -0.00005 0.00000 -0.00005 0.02398 D103 0.00841 -0.00000 -0.00002 -0.00002 -0.00004 0.00837 D104 -3.11984 -0.00000 -0.00004 -0.00003 -0.00007 -3.11991 D105 3.13259 -0.00000 0.00003 -0.00002 0.00001 3.13260 D106 -0.00550 -0.00000 0.00003 -0.00002 0.00001 -0.00549 D107 -0.00678 0.00000 0.00001 0.00002 0.00003 -0.00675 D108 3.13832 0.00000 0.00002 0.00002 0.00003 3.13835 D109 -0.00436 -0.00000 0.00001 0.00000 0.00001 -0.00435 D110 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D111 3.12407 0.00000 0.00003 0.00002 0.00004 3.12411 D112 -0.01101 0.00000 0.00002 0.00001 0.00003 -0.01098 D113 0.00113 0.00000 -0.00000 0.00000 0.00000 0.00113 D114 -3.13828 -0.00000 -0.00001 -0.00000 -0.00001 -3.13829 D115 3.13916 0.00000 -0.00000 0.00000 -0.00000 3.13916 D116 -0.00025 -0.00000 -0.00001 -0.00001 -0.00001 -0.00026 D117 -0.00143 0.00000 0.00000 0.00002 0.00002 -0.00141 D118 -3.14017 0.00000 -0.00000 0.00002 0.00002 -3.14015 D119 3.13369 0.00000 0.00001 0.00002 0.00003 3.13373 D120 -0.00505 0.00000 0.00001 0.00002 0.00003 -0.00502 D121 0.00304 -0.00000 -0.00001 -0.00002 -0.00003 0.00301 D122 -3.14141 -0.00000 0.00000 -0.00002 -0.00002 -3.14143 D123 -3.14073 -0.00000 -0.00000 -0.00001 -0.00002 -3.14075 D124 -0.00199 -0.00000 0.00001 -0.00002 -0.00001 -0.00200 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001837 0.000006 NO RMS Displacement 0.000334 0.000004 NO Predicted change in Energy=-1.074206D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756742 -1.643936 2.625745 2 9 0 -3.560455 -0.997058 1.758429 3 9 0 -6.956479 -0.902004 -1.469125 4 8 0 -0.770147 0.266557 -1.211754 5 7 0 -2.127835 1.985418 0.758450 6 7 0 1.553591 -1.072857 0.258415 7 7 0 -1.847808 2.694350 -0.356598 8 7 0 -3.715498 3.486042 0.630031 9 7 0 8.605259 0.947220 -1.738008 10 6 0 -1.495808 -0.219599 -0.106964 11 6 0 -0.874902 -1.587596 0.300807 12 6 0 -1.371372 0.792469 1.060033 13 6 0 -2.971552 -0.418756 -0.465858 14 6 0 -0.802590 -2.539821 -0.894169 15 6 0 0.486489 -1.413213 0.912322 16 6 0 -3.933740 -0.792213 0.472863 17 6 0 -3.419145 -0.218197 -1.772705 18 6 0 2.652099 -0.968916 1.079818 19 6 0 -5.274921 -0.960883 0.167901 20 6 0 -4.754744 -0.376884 -2.130899 21 6 0 -3.248492 2.459519 1.322593 22 6 0 2.406958 -1.241381 2.403288 23 6 0 -5.662738 -0.745753 -1.148179 24 6 0 3.938599 -0.572817 0.494638 25 6 0 -2.828469 3.582815 -0.387611 26 6 0 5.136197 -0.650947 1.221966 27 6 0 3.975657 -0.100278 -0.826298 28 6 0 6.337939 -0.259678 0.653533 29 6 0 5.172249 0.292166 -1.406091 30 6 0 6.361102 0.215718 -0.666426 31 6 0 7.598036 0.618656 -1.257442 32 1 0 -1.535560 -2.012602 1.063632 33 1 0 -0.319247 1.060218 1.182451 34 1 0 -1.749500 0.384549 1.996092 35 1 0 -0.130554 -2.138043 -1.653834 36 1 0 -1.793192 -2.675255 -1.336295 37 1 0 -0.427619 -3.516163 -0.576298 38 1 0 -0.979485 1.217478 -1.286452 39 1 0 -2.687040 0.064058 -2.521193 40 1 0 -5.989058 -1.247243 0.931250 41 1 0 -5.092892 -0.219267 -3.149304 42 1 0 -3.672753 2.036840 2.222274 43 1 0 3.089741 -1.217072 3.241200 44 1 0 -2.895204 4.325842 -1.170137 45 1 0 5.135416 -1.032119 2.238238 46 1 0 3.048675 -0.043936 -1.386926 47 1 0 7.261093 -0.324329 1.220442 48 1 0 5.194552 0.659720 -2.427065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450716 0.000000 3 F 8.764257 4.686056 0.000000 4 O 4.550579 4.266677 6.300991 0.000000 5 N 4.997978 3.456519 6.051041 2.946099 0.000000 6 N 2.562294 5.330033 8.685325 3.058625 4.812066 7 N 5.873566 4.586174 6.345865 2.790487 1.350678 8 N 7.092283 4.625528 5.845115 4.736280 2.188387 9 N 9.346424 12.806634 15.673532 9.414801 11.068400 10 C 3.817121 2.889100 5.669223 1.408366 2.451631 11 C 2.840910 3.112168 6.370893 2.395141 3.813883 12 C 3.593938 2.912430 6.360920 2.408127 1.444408 13 C 4.995923 2.372487 4.137598 2.423262 2.826807 14 C 3.952710 4.125799 6.394011 2.824477 4.996520 15 C 1.749882 4.155339 7.831373 2.985375 4.290578 16 C 5.230770 1.354246 3.594485 3.737278 3.325370 17 C 6.230339 3.618771 3.615589 2.750790 3.595851 18 C 2.537306 6.249570 9.941145 4.299937 5.628422 19 C 6.548933 2.338906 2.347543 4.868578 4.351273 20 C 7.389693 4.115558 2.358248 4.139548 4.563930 21 C 5.880345 3.497886 5.730855 4.168237 1.341232 22 C 1.713111 6.007125 10.138279 5.043451 5.803625 23 C 7.500597 3.595986 1.342083 4.996626 4.856960 24 C 3.976572 7.616624 11.075534 5.078249 6.589066 25 C 7.018046 5.110433 6.190617 3.989169 2.087108 26 C 4.704917 8.720054 12.391038 6.453658 7.741539 27 C 4.965973 8.017356 10.980327 4.775541 6.641850 28 C 6.079108 9.987128 13.478124 7.367571 8.759041 29 C 6.284974 9.377442 12.187537 5.945628 7.800229 30 C 6.760588 10.285331 13.388487 7.152250 8.787728 31 C 8.185460 11.671244 14.635270 8.375711 10.026187 32 H 2.798350 2.369445 6.085610 3.310258 4.053158 33 H 3.248584 3.881954 7.411749 2.562309 2.075274 34 H 3.285188 2.290171 6.385576 3.356089 2.058562 35 H 4.398435 4.970875 6.939392 2.527175 5.177950 36 H 4.823229 3.939147 5.460916 3.117113 5.120724 37 H 3.893716 4.648817 7.089216 3.850987 5.910979 38 H 5.148539 4.564742 6.344291 0.976551 2.467805 39 H 6.424005 4.494884 4.502025 2.330261 3.841925 40 H 6.966671 2.577776 2.610918 5.841327 5.038749 41 H 8.342607 5.199920 2.600401 4.761959 5.377986 42 H 5.773329 3.071205 5.748572 4.832347 2.128896 43 H 2.450282 6.817047 11.100134 6.076898 6.606292 44 H 7.961386 6.111655 6.626743 4.582073 3.128240 45 H 4.438160 8.709168 12.648138 6.961658 8.003132 46 H 4.890244 7.381213 10.042218 3.835426 5.959629 47 H 6.784012 10.855777 14.481258 8.412226 9.679894 48 H 7.108577 9.844461 12.288376 6.099933 8.094586 6 7 8 9 10 6 N 0.000000 7 N 5.112690 0.000000 8 N 6.977461 2.255766 0.000000 9 N 7.602134 10.687720 12.800557 0.000000 10 C 3.187536 2.945729 4.382004 10.298219 0.000000 11 C 2.482807 4.440021 5.824017 10.022750 1.556668 12 C 3.560540 2.418881 3.596548 10.362729 1.549725 13 C 4.629183 3.311520 4.123334 11.726330 1.531760 14 C 3.005332 5.364513 6.864346 10.068720 2.546306 15 C 1.296974 4.891950 6.460579 8.860604 2.528470 16 C 5.498686 4.146714 4.286700 12.850683 2.570525 17 C 5.439117 3.599637 4.425195 12.080799 2.544390 18 C 1.375582 5.977622 7.784295 6.859434 4.378933 19 C 6.830030 5.037949 4.735030 14.139758 3.860926 20 C 6.781467 4.585946 4.860552 13.431206 3.839495 21 C 6.055590 2.199260 1.323437 12.335548 3.506168 22 C 2.314544 6.419499 7.935832 7.769121 4.751524 23 C 7.359410 5.197557 4.986168 14.380188 4.327156 24 C 2.448286 6.699365 8.664748 5.391932 5.479002 25 C 6.426125 1.323642 1.353433 11.811015 4.038948 26 C 3.733833 7.903113 9.788645 4.832181 6.777581 27 C 2.826467 6.476365 8.610252 4.833393 5.519837 28 C 4.869021 8.760885 10.728586 3.509532 7.870677 29 C 4.210530 7.493539 9.661195 3.510672 6.812681 30 C 5.062403 8.580548 10.673035 2.592223 7.888823 31 C 6.457117 9.713083 11.822880 1.163356 9.204579 32 H 3.327814 4.926454 5.930871 10.929133 2.141666 33 H 2.985192 2.715798 4.210025 9.390881 2.164444 34 H 4.006739 3.298484 3.917975 11.021848 2.202770 35 H 2.761822 5.289971 7.049694 9.265007 2.817295 36 H 4.038778 5.458520 6.747094 11.018687 2.762234 37 H 3.254486 6.374611 7.829192 10.142200 3.496947 38 H 3.748163 1.949298 4.037952 9.599180 1.929500 39 H 5.196320 3.508307 4.764233 11.353826 2.707027 40 H 7.574607 5.860431 5.259638 14.997823 4.724747 41 H 7.517772 5.178700 5.468995 13.819978 4.711141 42 H 6.390746 3.226969 2.153428 12.946841 3.905887 43 H 3.358208 7.254155 8.674605 7.739355 5.764756 44 H 7.139922 2.102534 2.149128 11.999925 4.873364 45 H 4.092778 8.329775 10.066717 5.636322 7.080487 46 H 2.449715 5.703975 7.891951 5.655199 4.724562 47 H 5.836212 9.724791 11.634133 3.489419 8.857556 48 H 4.844607 7.617176 9.834781 3.491472 7.135614 11 12 13 14 15 11 C 0.000000 12 C 2.547080 0.000000 13 C 2.519901 2.521109 0.000000 14 C 1.529683 3.904687 3.063782 0.000000 15 C 1.502580 2.887647 3.853099 2.488852 0.000000 16 C 3.165237 3.069481 1.395160 3.837579 4.485219 17 C 3.556386 3.638575 1.395855 3.606678 4.887885 18 C 3.664609 4.392174 5.858092 4.277761 2.217052 19 C 4.446414 4.371251 2.449706 4.860328 5.826888 20 C 4.736264 4.795482 2.440059 4.671972 6.148635 21 C 4.801783 2.524198 3.399960 5.990816 5.395968 22 C 3.912913 4.496293 6.151185 4.781251 2.437355 23 C 5.072636 5.065388 2.795527 5.186930 6.519522 24 C 4.923123 5.511758 6.978286 5.317589 3.577399 25 C 5.569873 3.464799 4.004893 6.468961 6.135069 26 C 6.152979 6.667693 8.284821 6.581418 4.721939 27 C 5.197153 5.739857 6.963839 5.365409 4.113500 28 C 7.342538 7.791389 9.377898 7.653861 5.969680 29 C 6.558586 7.010781 8.228666 6.631811 5.499064 30 C 7.519790 7.943832 9.356346 7.678759 6.297375 31 C 8.893051 9.265591 10.649836 8.982118 7.707818 32 H 1.094989 2.809875 2.634721 2.155966 2.114438 33 H 2.845517 1.092540 3.455288 4.184047 2.615347 34 H 2.743768 1.088846 2.863548 4.219264 3.066945 35 H 2.162792 4.182416 3.526826 1.090939 2.737020 36 H 2.169415 4.236205 2.690349 1.093211 3.441798 37 H 2.165352 4.704526 4.009703 1.093109 2.733859 38 H 3.224712 2.416651 2.705359 3.781861 3.728837 39 H 3.738380 3.884166 2.130365 3.602574 4.903330 40 H 5.164096 5.049756 3.426900 5.648218 6.477702 41 H 5.618455 5.708927 3.426480 5.373760 7.003700 42 H 4.965535 2.862798 3.707788 6.236656 5.560408 43 H 4.949908 5.356984 7.149746 5.831053 3.498437 44 H 6.419816 4.447521 4.797192 7.182793 6.979200 45 H 6.339252 6.859707 8.568038 6.880774 4.849310 46 H 4.541562 5.120938 6.101802 4.615679 3.704897 47 H 8.284684 8.705885 10.371092 8.625715 6.868469 48 H 7.023530 7.435646 8.467272 6.967965 6.133058 16 17 18 19 20 16 C 0.000000 17 C 2.374211 0.000000 18 C 6.616108 6.749850 0.000000 19 C 1.385720 2.785936 7.979305 0.000000 20 C 2.761544 1.391873 8.094475 2.428193 0.000000 21 C 3.430069 4.096359 6.828623 4.139913 4.715993 22 C 6.643247 7.240807 1.373282 8.005429 8.520339 23 C 2.370521 2.387898 8.611056 1.388794 1.387897 24 C 7.875425 7.707334 1.467792 9.227476 9.083284 25 C 4.593790 4.088407 7.273804 5.190270 4.735905 26 C 9.101915 9.074646 2.508397 10.468930 10.447370 27 C 8.045194 7.456050 2.477824 9.343568 8.831670 28 C 10.287061 10.054305 3.777586 11.644142 11.437413 29 C 9.360843 8.614345 3.757822 10.639124 9.975880 30 C 10.406617 9.852176 4.267251 11.725081 11.227551 31 C 11.745908 11.060926 5.696092 13.047588 12.423574 32 H 2.754927 3.848712 4.315789 3.986385 4.821177 33 H 4.123054 4.469526 3.599557 5.447281 5.719894 34 H 2.911340 4.165915 4.695263 4.192978 5.161718 35 H 4.560517 3.809825 4.072206 5.582915 4.971158 36 H 3.376513 2.978475 5.339457 4.162225 3.832062 37 H 4.562184 4.610553 4.326181 5.529885 5.567394 38 H 3.982670 2.872202 4.854683 5.031020 4.184216 39 H 3.354375 1.084380 6.522324 3.870253 2.149921 40 H 2.154415 3.869724 8.646915 1.083834 3.414354 41 H 3.846036 2.167131 8.856203 3.403965 1.084590 42 H 3.336479 4.594493 7.095317 3.971615 5.093808 43 H 7.561315 8.276630 2.219163 8.915065 9.544701 44 H 5.474714 4.613664 7.991829 5.950030 5.147483 45 H 9.242494 9.483177 2.740948 10.614447 10.832080 46 H 7.264492 6.481658 2.664149 8.517073 7.845871 47 H 11.229518 11.092235 4.655974 12.596218 12.474558 48 H 9.687280 8.683012 4.627607 10.907340 10.007535 21 22 23 24 25 21 C 0.000000 22 C 6.844609 0.000000 23 C 4.712438 8.830546 0.000000 24 C 7.844416 2.536897 9.742404 0.000000 25 C 2.088782 7.646677 5.229536 7.990047 0.000000 26 C 8.943609 3.031977 11.056382 1.403336 9.162499 27 C 7.959813 3.767380 9.665345 1.403402 7.749435 28 C 9.987059 4.413388 12.144904 2.424899 9.993587 29 C 9.113289 4.950755 10.887642 2.425460 8.710750 30 C 10.066536 5.213592 12.071837 2.799710 9.790980 31 C 11.300112 6.618759 13.331229 4.228578 10.874504 32 H 4.795943 4.234726 4.850836 5.688862 5.923378 33 H 3.249333 3.770940 6.102972 4.611848 3.889060 34 H 2.646900 4.481695 5.145625 5.960317 4.132205 35 H 6.302241 4.868593 5.727060 4.860439 6.450603 36 H 5.962675 5.803596 4.328020 6.373851 6.413676 37 H 6.875456 4.699722 5.950520 5.373457 7.496343 38 H 3.673986 5.579261 5.079986 5.528561 3.133923 39 H 4.563787 7.204407 3.375758 7.307526 4.117502 40 H 4.626439 8.524084 2.163793 9.960113 5.920994 41 H 5.529518 9.387424 2.146256 9.745314 5.216357 42 H 1.080778 6.909586 4.802376 8.229685 3.148707 43 H 7.574403 1.081148 9.802790 2.946053 8.439929 44 H 3.133955 8.477986 5.777612 8.571417 1.081152 45 H 9.127972 2.741444 11.320334 2.164133 9.571633 46 H 7.298157 4.026338 8.742898 2.147548 6.978021 47 H 10.872518 5.079640 13.145850 3.409913 10.938504 48 H 9.411918 5.892128 11.022325 3.410705 8.779107 26 27 28 29 30 26 C 0.000000 27 C 2.417741 0.000000 28 C 1.385782 2.792076 0.000000 29 C 2.792390 1.386365 2.430106 0.000000 30 C 2.411955 2.411589 1.403151 1.402255 0.000000 31 C 3.717527 3.718115 2.451763 2.452169 1.428868 32 H 6.811132 6.132074 8.076690 7.510406 8.385451 33 H 5.717649 4.881395 6.807349 6.119394 6.982735 34 H 7.006022 6.401434 8.223391 7.713235 8.538113 35 H 6.182260 4.658140 7.119944 5.838409 6.975440 36 H 7.658913 6.337997 8.712618 7.571514 8.677497 37 H 6.511471 5.578494 7.608545 6.822789 7.747373 38 H 6.869115 5.147976 7.712991 6.222086 7.434526 39 H 8.702040 6.876860 9.572562 7.941279 9.237534 40 H 11.145016 10.183322 12.369611 11.506856 12.538711 41 H 11.132323 9.362110 12.046871 10.424658 11.728081 42 H 9.264039 8.506423 10.389846 9.718178 10.599025 43 H 2.930151 4.310060 4.261856 5.311493 5.293792 44 H 9.746486 8.180311 10.469178 9.022750 10.140317 45 H 1.085405 3.406575 2.134014 3.877657 3.390646 46 H 3.395958 1.084792 3.876762 2.150093 3.399811 47 H 2.149852 3.877298 1.085255 3.412039 2.159145 48 H 3.877715 2.150757 3.412142 1.085348 2.158199 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.296470 3.306926 0.000000 34 H 9.900339 2.581005 1.778810 0.000000 35 H 8.215085 3.061764 4.278900 4.722966 0.000000 36 H 9.952448 2.503024 4.740290 4.524280 1.775892 37 H 9.053828 2.485478 4.903897 4.855936 1.774414 38 H 8.598447 4.033054 2.560493 3.473008 3.480685 39 H 10.377255 4.299929 4.507300 4.624668 3.483845 40 H 13.888163 4.520724 6.126519 4.665885 6.465157 41 H 12.858496 5.798232 6.571824 6.165871 5.526566 42 H 11.880672 4.723137 3.644315 2.545609 6.708281 43 H 6.628152 5.173788 4.587559 5.247260 5.931260 44 H 11.129192 6.856692 4.778548 5.183766 7.046918 45 H 4.583594 6.844193 5.936826 7.033324 6.640914 46 H 4.599182 5.558426 4.377642 5.886501 3.816284 47 H 2.672576 8.958570 7.705840 9.071655 8.135568 48 H 2.673282 8.038698 6.602346 8.237711 6.064826 36 37 38 39 40 36 H 0.000000 37 H 1.774686 0.000000 38 H 3.977181 4.818322 0.000000 39 H 3.115571 4.658924 2.402229 0.000000 40 H 4.978582 6.192763 6.007401 4.954008 0.000000 41 H 4.495209 6.265354 4.738625 2.502583 4.302415 42 H 6.196773 7.014181 4.498467 5.231059 4.221043 43 H 6.850021 5.677229 6.556315 8.259399 9.368104 44 H 7.089245 8.242491 3.653140 4.475655 6.711709 45 H 7.967609 6.711143 7.407843 9.221963 11.203054 46 H 5.510905 4.979768 4.222243 5.847790 9.407577 47 H 9.697620 8.516594 8.750361 10.635602 13.285402 48 H 7.819232 7.243765 6.303239 7.904629 11.831649 41 42 43 44 45 41 H 0.000000 42 H 5.996721 0.000000 43 H 10.430228 7.573473 0.000000 44 H 5.422633 4.165641 9.273800 0.000000 45 H 11.588987 9.327519 2.285809 10.237950 0.000000 46 H 8.331976 7.907816 4.774672 7.380491 4.298001 47 H 13.104453 11.230663 4.720236 11.423193 2.460768 48 H 10.350157 10.106528 6.331019 8.970199 4.962950 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.486324 4.306188 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865713 0.0629226 0.0602561 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0334572964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9791615532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000002 0.000006 0.000006 Rot= 1.000000 -0.000017 -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 3.66D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3458 3301. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3350 2946. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935850 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001042 -0.000001938 -0.000008795 2 9 0.000002208 0.000000002 -0.000002169 3 9 -0.000009440 -0.000000311 -0.000000229 4 8 0.000000771 0.000004399 -0.000006502 5 7 0.000000250 0.000011258 0.000015117 6 7 0.000001264 0.000001078 0.000005647 7 7 0.000002700 -0.000005953 -0.000005984 8 7 0.000005243 0.000002670 0.000002315 9 7 -0.000009200 -0.000009737 -0.000000723 10 6 -0.000009203 -0.000009437 0.000013054 11 6 0.000003348 0.000011586 -0.000010259 12 6 0.000001555 -0.000002218 -0.000003722 13 6 0.000000880 0.000004225 -0.000010593 14 6 -0.000002059 -0.000002297 0.000001864 15 6 0.000004450 -0.000002487 0.000008572 16 6 0.000004340 -0.000001172 0.000011065 17 6 0.000005296 0.000000958 0.000005589 18 6 -0.000002591 0.000002010 -0.000003622 19 6 -0.000008311 0.000000099 -0.000005575 20 6 -0.000010393 -0.000001313 0.000001594 21 6 0.000002141 -0.000013852 -0.000008914 22 6 0.000002116 -0.000004691 0.000000046 23 6 0.000017074 0.000003592 0.000005160 24 6 0.000000932 -0.000001848 -0.000004753 25 6 -0.000003510 -0.000001523 0.000008544 26 6 0.000002572 0.000004238 -0.000007550 27 6 -0.000001199 -0.000001076 0.000002292 28 6 -0.000009492 -0.000002946 -0.000004635 29 6 0.000003326 -0.000002262 0.000004010 30 6 -0.000001417 -0.000005965 -0.000004152 31 6 0.000012031 0.000019759 -0.000004320 32 1 -0.000001677 -0.000001502 0.000004583 33 1 0.000000400 -0.000000376 -0.000001570 34 1 -0.000003015 -0.000002592 0.000000907 35 1 -0.000000817 0.000002189 0.000000641 36 1 -0.000001955 0.000000100 -0.000002111 37 1 -0.000000039 -0.000000615 -0.000003325 38 1 0.000001133 0.000002741 0.000001155 39 1 -0.000000024 0.000001492 0.000001696 40 1 0.000002552 -0.000000321 0.000002676 41 1 -0.000000131 0.000002013 0.000002411 42 1 -0.000001768 0.000002121 0.000004384 43 1 0.000001907 -0.000001325 -0.000002135 44 1 -0.000001559 0.000001643 0.000003964 45 1 0.000000946 -0.000001980 0.000001049 46 1 -0.000001200 0.000001117 -0.000002522 47 1 0.000001668 -0.000000994 -0.000001640 48 1 -0.000001061 0.000001439 -0.000002535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019759 RMS 0.000005289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013989 RMS 0.000002581 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= -7.10D-09 DEPred=-1.07D-08 R= 6.61D-01 Trust test= 6.61D-01 RLast= 1.33D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00363 0.00423 0.00570 0.00687 Eigenvalues --- 0.00993 0.01013 0.01329 0.01512 0.01714 Eigenvalues --- 0.01775 0.01812 0.01883 0.01989 0.02048 Eigenvalues --- 0.02060 0.02122 0.02130 0.02166 0.02168 Eigenvalues --- 0.02172 0.02179 0.02196 0.02197 0.02201 Eigenvalues --- 0.02222 0.02230 0.02243 0.02250 0.02261 Eigenvalues --- 0.02417 0.02456 0.02503 0.02566 0.02727 Eigenvalues --- 0.03382 0.04051 0.04897 0.05219 0.05580 Eigenvalues --- 0.05653 0.05692 0.05908 0.06120 0.06580 Eigenvalues --- 0.06920 0.07979 0.08452 0.09220 0.12738 Eigenvalues --- 0.14762 0.15803 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16040 0.16081 0.16215 0.16470 0.16977 Eigenvalues --- 0.17332 0.19161 0.20538 0.21969 0.22356 Eigenvalues --- 0.22709 0.23333 0.23448 0.23999 0.24279 Eigenvalues --- 0.24435 0.24673 0.24777 0.25002 0.25011 Eigenvalues --- 0.25119 0.25221 0.25794 0.26036 0.27342 Eigenvalues --- 0.27560 0.29327 0.29417 0.30010 0.31358 Eigenvalues --- 0.32180 0.33078 0.34057 0.34246 0.34452 Eigenvalues --- 0.34460 0.34531 0.34709 0.34808 0.35334 Eigenvalues --- 0.35341 0.35395 0.35412 0.35464 0.35490 Eigenvalues --- 0.35566 0.35891 0.35897 0.36054 0.36121 Eigenvalues --- 0.36989 0.41214 0.41543 0.41929 0.42434 Eigenvalues --- 0.42845 0.43958 0.45071 0.45654 0.46063 Eigenvalues --- 0.46562 0.46852 0.47388 0.47465 0.47816 Eigenvalues --- 0.48110 0.48678 0.48983 0.49728 0.52138 Eigenvalues --- 0.53028 0.53590 0.55885 0.56660 0.60651 Eigenvalues --- 0.62429 0.65297 1.26918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.75266982D-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: 1.34032 -0.34032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021523 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30680 -0.00001 0.00002 -0.00001 0.00001 3.30680 R2 3.23731 0.00000 -0.00000 0.00000 -0.00000 3.23731 R3 2.55915 -0.00000 0.00001 -0.00000 0.00000 2.55916 R4 2.53617 0.00001 -0.00000 0.00001 0.00001 2.53618 R5 2.66143 0.00001 -0.00001 0.00001 0.00001 2.66143 R6 1.84541 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55241 0.00000 -0.00000 0.00000 -0.00000 2.55241 R8 2.72954 -0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53456 -0.00001 -0.00000 -0.00001 -0.00001 2.53455 R10 2.45093 -0.00000 -0.00001 -0.00000 -0.00001 2.45092 R11 2.59947 -0.00001 0.00001 -0.00001 0.00000 2.59948 R12 2.50132 0.00000 -0.00000 0.00000 -0.00000 2.50132 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55762 -0.00001 0.00000 -0.00001 -0.00000 2.55762 R15 2.19842 -0.00001 -0.00000 -0.00000 -0.00000 2.19842 R16 2.94168 -0.00000 0.00001 -0.00001 0.00000 2.94168 R17 2.92856 -0.00001 -0.00000 -0.00001 -0.00001 2.92854 R18 2.89461 -0.00001 0.00000 -0.00001 -0.00001 2.89460 R19 2.89068 0.00000 0.00000 -0.00000 0.00000 2.89068 R20 2.83946 0.00000 -0.00000 0.00000 -0.00000 2.83946 R21 2.06923 0.00001 -0.00000 0.00001 0.00001 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05762 0.00000 -0.00000 0.00000 0.00000 2.05762 R24 2.63647 -0.00000 -0.00001 -0.00000 -0.00001 2.63646 R25 2.63778 -0.00001 0.00000 -0.00001 -0.00000 2.63778 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61863 0.00000 0.00000 0.00000 0.00001 2.61864 R30 2.63026 0.00000 -0.00000 0.00000 0.00000 2.63026 R31 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59513 0.00000 -0.00000 0.00000 -0.00000 2.59513 R33 2.77372 0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62444 -0.00000 -0.00000 -0.00001 -0.00001 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62274 -0.00000 0.00001 -0.00000 0.00000 2.62275 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04308 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.65205 -0.00000 -0.00000 -0.00000 -0.00001 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61874 R44 2.05112 0.00000 0.00000 0.00001 0.00001 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 -0.00000 -0.00001 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R49 2.64988 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70017 0.00001 0.00000 0.00001 0.00001 2.70018 A1 1.56143 0.00000 -0.00000 0.00000 -0.00000 1.56143 A2 1.86052 0.00000 0.00001 0.00001 0.00002 1.86054 A3 2.09126 -0.00001 -0.00000 -0.00002 -0.00002 2.09124 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26752 0.00000 0.00001 -0.00000 0.00001 2.26753 A6 1.95606 0.00000 0.00001 0.00000 0.00001 1.95607 A7 1.79061 -0.00000 0.00000 -0.00001 -0.00001 1.79060 A8 1.79021 0.00000 0.00000 -0.00001 -0.00001 1.79021 A9 1.87898 0.00000 0.00000 0.00001 0.00002 1.87899 A10 1.90066 -0.00000 0.00000 0.00001 0.00001 1.90067 A11 1.93638 -0.00000 0.00000 -0.00000 -0.00000 1.93638 A12 1.92264 0.00000 -0.00001 -0.00001 -0.00002 1.92262 A13 1.90858 0.00000 -0.00000 0.00000 -0.00000 1.90858 A14 1.91634 -0.00000 0.00000 -0.00001 -0.00001 1.91633 A15 1.94043 -0.00000 -0.00000 -0.00000 -0.00001 1.94042 A16 1.94551 0.00000 -0.00001 0.00001 0.00001 1.94552 A17 1.85764 0.00000 -0.00000 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1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12131 0.00000 -0.00001 0.00000 -0.00001 2.12130 A38 2.17818 -0.00000 0.00001 -0.00000 0.00001 2.17819 A39 2.08186 -0.00000 -0.00000 -0.00001 -0.00001 2.08186 A40 2.04573 0.00000 -0.00000 0.00001 0.00001 2.04574 A41 2.15556 -0.00000 0.00001 -0.00000 0.00000 2.15556 A42 2.13205 -0.00000 0.00000 -0.00001 -0.00000 2.13205 A43 2.05685 -0.00000 -0.00000 -0.00000 -0.00000 2.05685 A44 2.09426 0.00000 0.00000 0.00001 0.00001 2.09427 A45 2.00196 -0.00000 -0.00001 -0.00000 -0.00001 2.00195 A46 2.07404 -0.00000 -0.00000 -0.00001 -0.00001 2.07403 A47 2.20709 0.00000 0.00001 0.00001 0.00002 2.20711 A48 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11167 -0.00000 -0.00000 -0.00001 -0.00001 2.11165 A50 2.12276 0.00000 0.00000 0.00001 0.00002 2.12278 A51 2.06673 -0.00000 0.00000 -0.00000 0.00000 2.06673 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09383 0.00000 -0.00000 0.00000 0.00000 2.09383 A54 1.92720 -0.00000 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0.00009 0.00014 -0.76549 D7 1.34546 -0.00000 0.00006 0.00008 0.00014 1.34560 D8 3.00518 0.00000 0.00005 -0.00003 0.00002 3.00520 D9 0.01382 0.00000 -0.00002 0.00011 0.00009 0.01391 D10 -1.01371 0.00000 -0.00006 -0.00002 -0.00007 -1.01378 D11 1.06488 -0.00000 -0.00005 -0.00002 -0.00008 1.06480 D12 3.13360 0.00000 -0.00007 0.00000 -0.00006 3.13353 D13 1.94295 -0.00000 0.00002 -0.00018 -0.00016 1.94279 D14 -2.26165 -0.00000 0.00002 -0.00019 -0.00017 -2.26181 D15 -0.19293 -0.00000 0.00001 -0.00017 -0.00015 -0.19308 D16 -0.02114 -0.00000 0.00002 -0.00013 -0.00011 -0.02124 D17 3.12797 -0.00000 -0.00001 -0.00003 -0.00004 3.12793 D18 -2.99260 -0.00000 -0.00005 0.00002 -0.00002 -2.99262 D19 0.15651 0.00000 -0.00008 0.00012 0.00004 0.15655 D20 -0.00427 -0.00000 -0.00000 -0.00002 -0.00002 -0.00429 D21 3.12482 -0.00000 -0.00001 0.00001 0.00000 3.12482 D22 0.00064 0.00000 -0.00000 0.00002 0.00002 0.00065 D23 -3.12714 0.00000 -0.00001 0.00002 0.00001 -3.12713 D24 -0.00245 -0.00000 0.00001 -0.00005 -0.00005 -0.00250 D25 3.13190 -0.00000 0.00001 -0.00004 -0.00003 3.13186 D26 0.01812 0.00000 -0.00002 0.00009 0.00007 0.01820 D27 -3.13138 -0.00000 0.00002 -0.00002 0.00000 -3.13138 D28 -0.00967 -0.00000 0.00001 -0.00002 -0.00001 -0.00968 D29 3.13933 -0.00000 0.00000 -0.00003 -0.00003 3.13930 D30 -0.92906 -0.00000 0.00001 -0.00007 -0.00006 -0.92912 D31 1.22728 -0.00000 0.00001 -0.00006 -0.00005 1.22723 D32 -3.00567 -0.00000 0.00001 -0.00006 -0.00006 -3.00573 D33 -2.99934 -0.00000 0.00001 -0.00008 -0.00007 -2.99941 D34 -0.84300 -0.00000 0.00001 -0.00007 -0.00006 -0.84306 D35 1.20724 -0.00000 0.00001 -0.00008 -0.00007 1.20716 D36 1.17628 -0.00000 0.00002 -0.00007 -0.00005 1.17623 D37 -2.95057 0.00000 0.00001 -0.00005 -0.00004 -2.95061 D38 -0.90034 0.00000 0.00001 -0.00006 -0.00005 -0.90039 D39 1.23973 -0.00000 -0.00002 -0.00003 -0.00005 1.23968 D40 -0.84118 -0.00000 -0.00002 -0.00003 -0.00005 -0.84123 D41 -2.95092 -0.00000 -0.00001 -0.00005 -0.00006 -2.95098 D42 -2.98652 -0.00000 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0.00000 -0.00000 -0.00001 -0.00002 -3.12111 D61 1.06396 0.00000 -0.00000 -0.00000 -0.00001 1.06395 D62 -1.02920 -0.00000 -0.00000 -0.00002 -0.00002 -1.02922 D63 1.88152 0.00000 0.00006 0.00020 0.00026 1.88178 D64 -1.24663 0.00000 0.00007 0.00017 0.00024 -1.24639 D65 -2.23689 0.00000 0.00005 0.00021 0.00026 -2.23663 D66 0.91814 0.00000 0.00006 0.00018 0.00024 0.91838 D67 -0.15266 0.00000 0.00007 0.00020 0.00027 -0.15240 D68 3.00237 0.00000 0.00007 0.00017 0.00025 3.00261 D69 -0.00574 -0.00000 0.00001 -0.00001 0.00001 -0.00573 D70 3.12764 -0.00000 0.00000 -0.00000 0.00000 3.12764 D71 -3.13799 -0.00000 0.00001 -0.00001 0.00001 -3.13798 D72 -0.00461 -0.00000 0.00000 -0.00000 0.00000 -0.00461 D73 -3.12994 0.00000 -0.00001 0.00000 -0.00001 -3.12995 D74 0.01842 0.00000 -0.00001 -0.00000 -0.00001 0.01840 D75 0.00252 -0.00000 -0.00001 0.00000 -0.00001 0.00252 D76 -3.13230 -0.00000 -0.00001 -0.00000 -0.00001 -3.13232 D77 3.13658 -0.00000 -0.00001 0.00000 -0.00000 3.13658 D78 -0.00251 -0.00000 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-0.00000 0.00000 -0.00000 3.13981 D97 3.13912 -0.00000 -0.00000 0.00001 0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00213 0.00000 -0.00000 0.00001 0.00001 -0.00212 D100 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D101 -3.13091 0.00000 -0.00000 0.00001 0.00001 -3.13091 D102 0.02398 0.00000 -0.00002 0.00001 -0.00001 0.02398 D103 0.00837 -0.00000 -0.00001 -0.00000 -0.00001 0.00836 D104 -3.11991 -0.00000 -0.00002 -0.00000 -0.00003 -3.11994 D105 3.13260 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D106 -0.00549 -0.00000 0.00000 -0.00001 -0.00001 -0.00549 D107 -0.00675 0.00000 0.00001 0.00000 0.00001 -0.00674 D108 3.13835 0.00000 0.00001 0.00000 0.00001 3.13836 D109 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D110 -3.13944 -0.00000 -0.00000 -0.00001 -0.00001 -3.13945 D111 3.12411 0.00000 0.00002 0.00001 0.00003 3.12414 D112 -0.01098 -0.00000 0.00001 -0.00000 0.00001 -0.01097 D113 0.00113 -0.00000 0.00000 -0.00001 -0.00001 0.00112 D114 -3.13829 0.00000 -0.00000 0.00001 0.00000 -3.13829 D115 3.13916 -0.00000 -0.00000 -0.00001 -0.00001 3.13915 D116 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D117 -0.00141 -0.00000 0.00001 -0.00001 -0.00001 -0.00141 D118 -3.14015 -0.00000 0.00001 -0.00002 -0.00002 -3.14017 D119 3.13373 0.00000 0.00001 -0.00000 0.00001 3.13374 D120 -0.00502 -0.00000 0.00001 -0.00001 -0.00000 -0.00502 D121 0.00301 0.00000 -0.00001 0.00001 0.00000 0.00301 D122 -3.14143 0.00000 -0.00001 0.00002 0.00002 -3.14142 D123 -3.14075 0.00000 -0.00001 0.00000 -0.00000 -3.14075 D124 -0.00200 0.00000 -0.00000 0.00001 0.00001 -0.00200 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001139 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-5.828700D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756800 -1.644402 2.625735 2 9 0 -3.560431 -0.997038 1.758438 3 9 0 -6.956470 -0.901856 -1.469111 4 8 0 -0.770083 0.266429 -1.211739 5 7 0 -2.127669 1.985400 0.758395 6 7 0 1.553521 -1.072891 0.258473 7 7 0 -1.847449 2.694313 -0.356616 8 7 0 -3.715212 3.486130 0.629784 9 7 0 8.605025 0.947589 -1.738091 10 6 0 -1.495781 -0.219672 -0.106943 11 6 0 -0.874959 -1.587690 0.300890 12 6 0 -1.371318 0.792399 1.060040 13 6 0 -2.971525 -0.418763 -0.465847 14 6 0 -0.802756 -2.539985 -0.894038 15 6 0 0.486458 -1.413375 0.912365 16 6 0 -3.933720 -0.792182 0.472873 17 6 0 -3.419109 -0.218181 -1.772692 18 6 0 2.652069 -0.969060 1.079838 19 6 0 -5.274914 -0.960800 0.167916 20 6 0 -4.754715 -0.376818 -2.130883 21 6 0 -3.248405 2.459524 1.322354 22 6 0 2.406994 -1.241768 2.403270 23 6 0 -5.662721 -0.745653 -1.148159 24 6 0 3.938521 -0.572825 0.494649 25 6 0 -2.828028 3.582866 -0.387725 26 6 0 5.136134 -0.650828 1.221961 27 6 0 3.975518 -0.100258 -0.826275 28 6 0 6.337826 -0.259425 0.653519 29 6 0 5.172064 0.292323 -1.406075 30 6 0 6.360933 0.215996 -0.666429 31 6 0 7.597820 0.619093 -1.257449 32 1 0 -1.535632 -2.012601 1.063761 33 1 0 -0.319176 1.060066 1.182502 34 1 0 -1.749531 0.384522 1.996084 35 1 0 -0.130721 -2.138279 -1.653739 36 1 0 -1.793381 -2.675375 -1.336133 37 1 0 -0.427837 -3.516342 -0.576147 38 1 0 -0.979261 1.217389 -1.286391 39 1 0 -2.686991 0.064060 -2.521174 40 1 0 -5.989050 -1.247132 0.931275 41 1 0 -5.092860 -0.219182 -3.149285 42 1 0 -3.672841 2.036839 2.221952 43 1 0 3.089820 -1.217598 3.241153 44 1 0 -2.894601 4.325930 -1.170229 45 1 0 5.135408 -1.031994 2.238239 46 1 0 3.048525 -0.043998 -1.386897 47 1 0 7.260990 -0.323977 1.220426 48 1 0 5.194314 0.659899 -2.427042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450816 0.000000 3 F 8.764341 4.686066 0.000000 4 O 4.550698 4.266654 6.300993 0.000000 5 N 4.998258 3.456563 6.051062 2.946070 0.000000 6 N 2.562289 5.329930 8.685261 3.058502 4.811884 7 N 5.873753 4.586266 6.346036 2.790444 1.350678 8 N 7.092606 4.625647 5.845129 4.736187 2.188384 9 N 9.346446 12.806468 15.673319 9.414547 11.067982 10 C 3.817264 2.889070 5.669216 1.408370 2.451619 11 C 2.840908 3.112085 6.370875 2.395162 3.813865 12 C 3.594202 2.912398 6.360899 2.408133 1.444406 13 C 4.996046 2.372479 4.137597 2.423260 2.826811 14 C 3.952605 4.125662 6.393932 2.824528 4.996503 15 C 1.749884 4.155297 7.831364 2.985373 4.290576 16 C 5.230877 1.354248 3.594488 3.737268 3.325403 17 C 6.230448 3.618767 3.615591 2.750791 3.595829 18 C 2.537308 6.249515 9.941111 4.299870 5.628326 19 C 6.549027 2.338916 2.347544 4.868576 4.351311 20 C 7.389789 4.115557 2.358248 4.139551 4.563921 21 C 5.880704 3.497907 5.730698 4.168138 1.341228 22 C 1.713111 6.007151 10.138310 5.043487 5.803740 23 C 7.500685 3.595987 1.342087 4.996624 4.856974 24 C 3.976576 7.616521 11.075443 5.078096 6.588834 25 C 7.018280 5.110572 6.190812 3.989096 2.087101 26 C 4.704927 8.719972 12.390963 6.453499 7.741281 27 C 4.965975 8.017199 10.980171 4.775330 6.641539 28 C 6.079116 9.987012 13.478004 7.367367 8.758702 29 C 6.284979 9.377263 12.187345 5.945381 7.799843 30 C 6.760602 10.285179 13.388320 7.152014 8.787337 31 C 8.185480 11.671076 14.635076 8.375456 10.025745 32 H 2.798317 2.369336 6.085612 3.310277 4.053118 33 H 3.248814 3.881896 7.411739 2.562336 2.075273 34 H 3.285527 2.290096 6.385495 3.356097 2.058560 35 H 4.398353 4.970744 6.939286 2.527205 5.177927 36 H 4.823145 3.938992 5.460819 3.117181 5.120705 37 H 3.893530 4.648691 7.089145 3.851033 5.910973 38 H 5.148639 4.564769 6.344416 0.976552 2.467759 39 H 6.424112 4.494875 4.502030 2.330260 3.841870 40 H 6.966743 2.577777 2.610933 5.841317 5.038791 41 H 8.342699 5.199918 2.600398 4.761964 5.377964 42 H 5.773759 3.071138 5.748225 4.832244 2.128896 43 H 2.450282 6.817105 11.100190 6.076959 6.606472 44 H 7.961591 6.111825 6.627055 4.582014 3.128235 45 H 4.438176 8.709136 12.648118 6.961542 8.002930 46 H 4.890247 7.381038 10.042042 3.835207 5.959339 47 H 6.784018 10.855672 14.481150 8.412023 9.679546 48 H 7.108579 9.844250 12.288136 6.099658 8.094159 6 7 8 9 10 6 N 0.000000 7 N 5.112412 0.000000 8 N 6.977255 2.255770 0.000000 9 N 7.602126 10.687083 12.799971 0.000000 10 C 3.187437 2.945729 4.381964 10.298030 0.000000 11 C 2.482808 4.440000 5.823990 10.022734 1.556669 12 C 3.560407 2.418862 3.596546 10.362482 1.549718 13 C 4.629100 3.311604 4.123308 11.726126 1.531754 14 C 3.005444 5.364521 6.864291 10.068861 2.546302 15 C 1.296969 4.891885 6.460576 8.860598 2.528475 16 C 5.498599 4.146834 4.286761 12.850499 2.570507 17 C 5.439045 3.599723 4.425097 12.080564 2.544389 18 C 1.375583 5.977404 7.784184 6.859443 4.378891 19 C 6.829956 5.038105 4.735100 14.139573 3.860915 20 C 6.781400 4.586073 4.860475 13.430972 3.839490 21 C 6.055436 2.199260 1.323435 12.335157 3.506091 22 C 2.314539 6.419501 7.935974 7.769153 4.751579 23 C 7.359338 5.197712 4.986167 14.379975 4.327144 24 C 2.448278 6.698977 8.664468 5.391944 5.478892 25 C 6.425855 1.323642 1.353432 11.810287 4.038937 26 C 3.733840 7.902677 9.788330 4.832189 6.777475 27 C 2.826439 6.475890 8.609856 4.833397 5.519675 28 C 4.869021 8.760347 10.728156 3.509541 7.870533 29 C 4.210508 7.492963 9.660683 3.510674 6.812491 30 C 5.062399 8.579952 10.672518 2.592226 7.888649 31 C 6.457118 9.712422 11.822277 1.163353 9.204388 32 H 3.327824 4.926433 5.930847 10.929137 2.141665 33 H 2.985018 2.715744 4.210029 9.390627 2.164439 34 H 4.006682 3.298472 3.917990 11.021704 2.202762 35 H 2.761934 5.289956 7.049612 9.265147 2.817272 36 H 4.038871 5.458565 6.747030 11.018815 2.762237 37 H 3.254662 6.374616 7.829158 10.142455 3.496954 38 H 3.747929 1.949241 4.037864 9.598717 1.929517 39 H 5.196253 3.508329 4.764067 11.353567 2.707028 40 H 7.574524 5.860590 5.259753 14.997645 4.724726 41 H 7.517713 5.178817 5.468877 13.819728 4.711138 42 H 6.390660 3.226971 2.153425 12.946598 3.905788 43 H 3.358204 7.254214 8.674835 7.739406 5.764836 44 H 7.139625 2.102538 2.149119 11.999044 4.873374 45 H 4.092806 8.329402 10.066481 5.636328 7.080424 46 H 2.449673 5.703542 7.891574 5.655199 4.724390 47 H 5.836216 9.724237 11.633691 3.489432 8.857416 48 H 4.844577 7.616557 9.834197 3.491471 7.135396 11 12 13 14 15 11 C 0.000000 12 C 2.547058 0.000000 13 C 2.519893 2.521092 0.000000 14 C 1.529683 3.904672 3.063738 0.000000 15 C 1.502580 2.887660 3.853099 2.488858 0.000000 16 C 3.165191 3.069458 1.395155 3.837473 4.485200 17 C 3.556402 3.638556 1.395855 3.606676 4.887891 18 C 3.664613 4.392126 5.858052 4.277828 2.217055 19 C 4.446378 4.371231 2.449706 4.860223 5.826872 20 C 4.736268 4.795460 2.440056 4.671943 6.148635 21 C 4.801727 2.524198 3.399833 5.990717 5.395985 22 C 3.912912 4.496415 6.151230 4.781224 2.437356 23 C 5.072616 5.065362 2.795522 5.186854 6.519511 24 C 4.923117 5.511614 6.978181 5.317695 3.577393 25 C 5.569858 3.464784 4.004963 6.468955 6.135021 26 C 6.152993 6.667537 8.284726 6.581549 4.721950 27 C 5.197123 5.739658 6.963674 5.365516 4.113476 28 C 7.342541 7.791181 9.377760 7.654006 5.969683 29 C 6.558557 7.010538 8.228470 6.631940 5.499043 30 C 7.519782 7.943591 9.356171 7.678912 6.297372 31 C 8.893047 9.265323 10.649640 8.982289 7.707819 32 H 1.094993 2.809811 2.634731 2.155972 2.114437 33 H 2.845479 1.092541 3.455278 4.184046 2.615327 34 H 2.743753 1.088847 2.863501 4.219233 3.067007 35 H 2.162779 4.182410 3.526754 1.090939 2.737021 36 H 2.169424 4.236182 2.690301 1.093213 3.441810 37 H 2.165366 4.704520 4.009677 1.093111 2.733875 38 H 3.224718 2.416622 2.705439 3.781924 3.728777 39 H 3.738420 3.884143 2.130363 3.602633 4.903345 40 H 5.164038 5.049725 3.426894 5.648086 6.477670 41 H 5.618470 5.708904 3.426476 5.373756 7.003705 42 H 4.965464 2.862810 3.707571 6.236513 5.560465 43 H 4.949908 5.357153 7.149817 5.831008 3.498438 44 H 6.419816 4.447508 4.797310 7.182819 6.979139 45 H 6.339293 6.859595 8.567992 6.880915 4.849343 46 H 4.541513 5.120749 6.101622 4.615759 3.704860 47 H 8.284696 8.705673 10.370962 8.625871 6.868476 48 H 7.023486 7.435376 8.467038 6.968086 6.133026 16 17 18 19 20 16 C 0.000000 17 C 2.374209 0.000000 18 C 6.616065 6.749811 0.000000 19 C 1.385724 2.785939 7.979269 0.000000 20 C 2.761541 1.391873 8.094438 2.428192 0.000000 21 C 3.429995 4.096164 6.828587 4.139817 4.715788 22 C 6.643284 7.240847 1.373282 8.005465 8.520373 23 C 2.370518 2.387899 8.611017 1.388789 1.387898 24 C 7.875327 7.707225 1.467789 9.227386 9.083181 25 C 4.593934 4.088455 7.273598 5.190461 4.736013 26 C 9.101833 9.074542 2.508396 10.468859 10.447274 27 C 8.045036 7.455878 2.477822 9.343417 8.831503 28 C 10.286940 10.054153 3.777583 11.644032 11.437270 29 C 9.360658 8.614132 3.757822 10.638943 9.975672 30 C 10.406456 9.851982 4.267257 11.724927 11.227363 31 C 11.745728 11.060706 5.696103 13.047414 12.423359 32 H 2.754886 3.848752 4.315794 3.986358 4.821206 33 H 4.123025 4.469527 3.599470 5.447259 5.719892 34 H 2.911268 4.165863 4.695293 4.192900 5.161649 35 H 4.560402 3.809780 4.072277 5.582796 4.971090 36 H 3.376385 2.978486 5.339518 4.162092 3.832035 37 H 4.562095 4.610564 4.326286 5.529791 5.567377 38 H 3.982740 2.872317 4.854498 5.031118 4.184342 39 H 3.354371 1.084380 6.522284 3.870256 2.149926 40 H 2.154412 3.869726 8.646868 1.083833 3.414358 41 H 3.846032 2.167130 8.856168 3.403962 1.084589 42 H 3.336269 4.594200 7.095374 3.971339 5.093463 43 H 7.561380 8.276692 2.219161 8.915128 9.544758 44 H 5.474909 4.613785 7.991575 5.950297 5.147690 45 H 9.242463 9.483123 2.740953 10.614429 10.832036 46 H 7.264316 6.481471 2.664151 8.516901 7.845689 47 H 11.229407 11.092090 4.655969 12.596119 12.474423 48 H 9.687057 8.682756 4.627605 10.907118 10.007281 21 22 23 24 25 21 C 0.000000 22 C 6.844815 0.000000 23 C 4.712273 8.830576 0.000000 24 C 7.844243 2.536906 9.742306 0.000000 25 C 2.088776 7.646712 5.229705 7.989651 0.000000 26 C 8.943426 3.031980 11.056298 1.403333 9.162048 27 C 7.959533 3.767396 9.665184 1.403399 7.748933 28 C 9.986785 4.413396 12.144777 2.424898 9.993011 29 C 9.112925 4.950773 10.887446 2.425462 8.710119 30 C 10.066184 5.213613 12.071665 2.799719 9.790327 31 C 11.299698 6.618786 13.331032 4.228591 10.873760 32 H 4.795869 4.234710 4.850836 5.688865 5.923372 33 H 3.249373 3.771037 6.102957 4.611665 3.889019 34 H 2.646916 4.481889 5.145543 5.960265 4.132203 35 H 6.302133 4.868578 5.726958 4.860549 6.450562 36 H 5.962537 5.803578 4.327927 6.373945 6.413700 37 H 6.875383 4.699668 5.950456 5.373636 7.496343 38 H 3.673891 5.579227 5.080102 5.528249 3.133851 39 H 4.563567 7.204445 3.375762 7.307409 4.117462 40 H 4.626378 8.524105 2.163797 9.960020 5.921207 41 H 5.529289 9.387457 2.146257 9.745211 5.216440 42 H 1.080779 6.909887 4.802034 8.229626 3.148701 43 H 7.574702 1.081149 9.802844 2.946067 8.440031 44 H 3.133946 8.477976 5.777883 8.570949 1.081152 45 H 9.127862 2.741438 11.320303 2.164135 9.571255 46 H 7.297876 4.026361 8.742718 2.147549 6.977561 47 H 10.872242 5.079639 13.145733 3.409909 10.937908 48 H 9.411490 5.892148 11.022084 3.410705 8.778412 26 27 28 29 30 26 C 0.000000 27 C 2.417732 0.000000 28 C 1.385780 2.792065 0.000000 29 C 2.792382 1.386366 2.430094 0.000000 30 C 2.411956 2.411591 1.403148 1.402252 0.000000 31 C 3.717535 3.718124 2.451770 2.452174 1.428873 32 H 6.811161 6.132052 8.076712 7.510390 8.385460 33 H 5.717440 4.881181 6.807096 6.119140 6.982468 34 H 7.005969 6.401321 8.223290 7.713084 8.537975 35 H 6.182388 4.658264 7.120087 5.838552 6.975597 36 H 7.659034 6.338089 8.712753 7.571628 8.677636 37 H 6.511692 5.578685 7.608796 6.823019 7.747638 38 H 6.868778 5.147595 7.712587 6.221645 7.434083 39 H 8.701920 6.876679 9.572390 7.941052 9.237321 40 H 11.144945 10.183168 12.369503 11.506676 12.538560 41 H 11.132224 9.361944 12.046723 10.424446 11.727887 42 H 9.263993 8.506248 10.389719 9.717935 10.598813 43 H 2.930148 4.310090 4.261864 5.311528 5.293824 44 H 9.745942 8.179730 10.468489 9.022012 10.139541 45 H 1.085407 3.406570 2.134012 3.877652 3.390647 46 H 3.395952 1.084794 3.876753 2.150093 3.399811 47 H 2.149848 3.877288 1.085256 3.412029 2.159142 48 H 3.877707 2.150758 3.412131 1.085348 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784363 0.000000 33 H 8.296182 3.306834 0.000000 34 H 9.900175 2.580926 1.778818 0.000000 35 H 8.215259 3.061761 4.278924 4.722953 0.000000 36 H 9.952605 2.503037 4.740288 4.524220 1.775890 37 H 9.054123 2.485507 4.903893 4.855923 1.774413 38 H 8.597971 4.033063 2.560448 3.472985 3.480728 39 H 10.377013 4.299989 4.507305 4.624624 3.483857 40 H 13.887993 4.520667 6.126480 4.665794 6.465019 41 H 12.858269 5.798273 6.571827 6.165803 5.526519 42 H 11.880405 4.723031 3.644395 2.545640 6.708144 43 H 6.628191 5.173767 4.587706 5.247505 5.931231 44 H 11.128304 6.856710 4.778496 5.183764 7.046901 45 H 4.583600 6.844250 5.936647 7.033317 6.641044 46 H 4.599188 5.558383 4.377462 5.886386 3.816388 47 H 2.672583 8.958602 7.705577 9.071555 8.135717 48 H 2.673285 8.038665 6.602084 8.237528 6.064964 36 37 38 39 40 36 H 0.000000 37 H 1.774687 0.000000 38 H 3.977295 4.818373 0.000000 39 H 3.115664 4.658989 2.402332 0.000000 40 H 4.978420 6.192635 6.007487 4.954010 0.000000 41 H 4.495216 6.265360 4.738756 2.502589 4.302419 42 H 6.196555 7.014073 4.498371 5.230774 4.220797 43 H 6.849986 5.677139 6.556312 8.259455 9.368153 44 H 7.089322 8.242517 3.653088 4.475677 6.712000 45 H 7.967744 6.711367 7.407558 9.221891 11.203035 46 H 5.510968 4.979917 4.221878 5.847599 9.407402 47 H 9.697767 8.516861 8.749952 10.635435 13.285307 48 H 7.819336 7.243989 6.302770 7.904357 11.831429 41 42 43 44 45 41 H 0.000000 42 H 5.996354 0.000000 43 H 10.430281 7.573884 0.000000 44 H 5.422826 4.165632 9.273850 0.000000 45 H 11.588940 9.327553 2.285764 10.237482 0.000000 46 H 8.331797 7.907619 4.774713 7.379970 4.298003 47 H 13.104310 11.230545 4.720228 11.422473 2.460758 48 H 10.349897 10.106213 6.331060 8.969387 4.962944 46 47 48 46 H 0.000000 47 H 4.961994 0.000000 48 H 2.486319 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865568 0.0629258 0.0602571 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0421606483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9878647290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000019 -0.000011 -0.000011 Rot= 1.000000 -0.000010 -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 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1335 231. Error on total polarization charges = 0.00887 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 -0.000001777 -0.000000036 -0.000008723 2 9 -0.000001322 -0.000000605 -0.000002139 3 9 -0.000006949 0.000000065 0.000000836 4 8 0.000001263 0.000001523 -0.000005557 5 7 0.000000016 0.000001441 0.000007747 6 7 0.000004606 0.000002301 0.000002056 7 7 0.000004551 0.000004116 0.000000556 8 7 0.000002266 -0.000001538 -0.000002120 9 7 -0.000005362 -0.000000245 -0.000000045 10 6 -0.000005357 -0.000009878 0.000011701 11 6 0.000000326 0.000009566 -0.000009421 12 6 0.000000829 -0.000002234 -0.000000976 13 6 0.000001452 0.000004464 -0.000012143 14 6 -0.000000927 -0.000002869 0.000000139 15 6 0.000001949 -0.000004308 0.000011634 16 6 -0.000000464 -0.000002309 0.000011633 17 6 0.000004226 0.000001513 0.000005199 18 6 -0.000006034 0.000000372 -0.000005239 19 6 -0.000002649 0.000000087 -0.000000285 20 6 -0.000009120 -0.000000517 0.000002478 21 6 0.000005966 -0.000006779 0.000002288 22 6 0.000003453 -0.000004454 0.000000980 23 6 0.000012918 0.000003166 0.000000615 24 6 0.000001009 -0.000000328 -0.000003077 25 6 -0.000006319 0.000000712 0.000003614 26 6 0.000003815 0.000001809 -0.000004317 27 6 -0.000001649 -0.000000740 -0.000002321 28 6 -0.000006019 -0.000002187 -0.000001228 29 6 0.000001804 -0.000000643 0.000002525 30 6 -0.000000088 0.000001385 -0.000003363 31 6 0.000005561 0.000001511 -0.000006019 32 1 0.000000218 -0.000001320 0.000001787 33 1 -0.000000770 0.000000208 -0.000000833 34 1 -0.000001235 -0.000002407 0.000000369 35 1 -0.000000114 0.000002030 -0.000000606 36 1 -0.000000705 0.000000594 -0.000000722 37 1 -0.000000241 0.000000509 -0.000002460 38 1 -0.000000766 0.000001509 0.000001515 39 1 0.000000052 0.000001128 0.000001509 40 1 0.000001234 -0.000000501 0.000002164 41 1 -0.000000532 0.000001943 0.000001862 42 1 -0.000000472 0.000002395 0.000004158 43 1 0.000001539 -0.000001691 -0.000001977 44 1 -0.000000712 0.000001275 0.000003201 45 1 0.000000933 -0.000001521 -0.000001079 46 1 -0.000000232 0.000000830 -0.000001561 47 1 0.000001328 -0.000000852 -0.000001848 48 1 -0.000001498 0.000001511 -0.000002510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012918 RMS 0.000003851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006889 RMS 0.000001631 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.62D-09 DEPred=-5.83D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.11D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00201 0.00307 0.00371 0.00575 0.00687 Eigenvalues --- 0.00991 0.01021 0.01338 0.01513 0.01713 Eigenvalues --- 0.01767 0.01820 0.01890 0.01994 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02180 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02233 0.02244 0.02251 0.02263 Eigenvalues --- 0.02422 0.02503 0.02525 0.02583 0.02755 Eigenvalues --- 0.03988 0.04258 0.04924 0.05211 0.05599 Eigenvalues --- 0.05645 0.05688 0.05907 0.06569 0.06682 Eigenvalues --- 0.06920 0.07930 0.08453 0.09206 0.12748 Eigenvalues --- 0.14803 0.15888 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16014 0.16092 0.16186 0.16381 0.16989 Eigenvalues --- 0.17294 0.19205 0.20517 0.21992 0.22389 Eigenvalues --- 0.22710 0.23373 0.23524 0.24032 0.24092 Eigenvalues --- 0.24591 0.24701 0.24830 0.24908 0.25003 Eigenvalues --- 0.25148 0.25369 0.25769 0.25934 0.27472 Eigenvalues --- 0.27540 0.29217 0.29352 0.30149 0.31501 Eigenvalues --- 0.32442 0.33005 0.33962 0.34242 0.34453 Eigenvalues --- 0.34476 0.34556 0.34650 0.34833 0.35323 Eigenvalues --- 0.35342 0.35356 0.35418 0.35460 0.35482 Eigenvalues --- 0.35564 0.35887 0.35901 0.36107 0.36173 Eigenvalues --- 0.36771 0.41169 0.41549 0.42128 0.42563 Eigenvalues --- 0.42859 0.43451 0.44898 0.45392 0.46188 Eigenvalues --- 0.46518 0.47111 0.47378 0.47536 0.47885 Eigenvalues --- 0.48065 0.48876 0.49425 0.50908 0.52055 Eigenvalues --- 0.53173 0.53925 0.55546 0.56361 0.60910 Eigenvalues --- 0.62685 0.65095 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.38814558D-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: 1.84044 -0.84044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024037 RMS(Int)= 0.00000001 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 3.30680 -0.00001 0.00000 -0.00001 -0.00001 3.30679 R2 3.23731 0.00000 -0.00000 0.00000 0.00000 3.23731 R3 2.55916 -0.00000 0.00000 -0.00001 -0.00000 2.55915 R4 2.53618 0.00001 0.00001 0.00001 0.00001 2.53619 R5 2.66143 0.00001 0.00001 0.00001 0.00001 2.66145 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55241 0.00001 -0.00000 0.00001 0.00001 2.55242 R8 2.72953 0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 -0.00001 -0.00000 -0.00001 2.53454 R10 2.45092 0.00000 -0.00001 0.00000 -0.00001 2.45091 R11 2.59948 -0.00001 0.00000 -0.00001 -0.00001 2.59947 R12 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R13 2.50093 0.00000 -0.00000 0.00001 0.00000 2.50093 R14 2.55762 -0.00000 -0.00000 -0.00000 -0.00001 2.55761 R15 2.19842 -0.00001 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94168 -0.00000 0.00000 -0.00001 -0.00001 2.94167 R17 2.92854 -0.00000 -0.00001 -0.00000 -0.00001 2.92853 R18 2.89460 -0.00000 -0.00001 -0.00000 -0.00001 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83946 0.00000 -0.00000 0.00000 0.00000 2.83947 R21 2.06924 0.00000 0.00001 0.00000 0.00001 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05762 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63646 0.00001 -0.00001 0.00001 0.00000 2.63646 R25 2.63778 -0.00000 -0.00000 -0.00001 -0.00001 2.63778 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 0.00000 2.06588 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00001 -0.00000 0.00001 2.61864 R30 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R31 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R32 2.59513 0.00000 -0.00000 0.00000 0.00000 2.59513 R33 2.77372 0.00000 -0.00000 0.00000 -0.00000 2.77372 R34 2.62443 -0.00000 -0.00001 0.00000 -0.00001 2.62442 R35 2.04815 -0.00000 -0.00000 0.00000 -0.00000 2.04815 R36 2.62275 -0.00000 0.00000 -0.00001 -0.00000 2.62274 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R40 2.65192 0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 -0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61874 -0.00000 -0.00000 -0.00000 -0.00001 2.61874 R44 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05113 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61986 R46 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04997 R47 2.65157 0.00000 -0.00000 0.00000 -0.00000 2.65156 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00001 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00001 -0.00000 0.00001 2.70019 A1 1.56143 0.00000 -0.00000 0.00000 -0.00000 1.56143 A2 1.86054 -0.00000 0.00002 -0.00001 0.00001 1.86054 A3 2.09124 0.00000 -0.00002 0.00001 -0.00001 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 0.00000 1.91234 A5 2.26753 -0.00000 0.00001 -0.00000 0.00000 2.26754 A6 1.95607 0.00000 0.00001 -0.00000 0.00001 1.95608 A7 1.79060 -0.00000 -0.00001 0.00001 -0.00000 1.79060 A8 1.79021 0.00000 -0.00000 0.00001 0.00000 1.79021 A9 1.87899 -0.00000 0.00002 -0.00001 0.00001 1.87901 A10 1.90067 0.00000 0.00001 -0.00000 0.00001 1.90068 A11 1.93638 -0.00000 -0.00000 -0.00003 -0.00003 1.93635 A12 1.92262 -0.00000 -0.00002 0.00001 -0.00000 1.92261 A13 1.90858 0.00000 -0.00000 0.00002 0.00002 1.90859 A14 1.91633 -0.00000 -0.00001 0.00000 -0.00000 1.91633 A15 1.94042 -0.00000 -0.00000 0.00000 -0.00000 1.94042 A16 1.94552 0.00000 0.00000 0.00001 0.00002 1.94553 A17 1.85763 0.00000 -0.00001 0.00000 -0.00000 1.85763 A18 1.92554 -0.00000 0.00001 -0.00001 0.00000 1.92554 A19 1.90830 0.00000 0.00000 -0.00000 0.00000 1.90830 A20 1.88407 -0.00000 -0.00000 -0.00001 -0.00001 1.88406 A21 1.91780 -0.00000 -0.00000 -0.00001 -0.00001 1.91779 A22 1.90216 -0.00000 -0.00000 -0.00001 -0.00001 1.90215 A23 1.88287 0.00000 -0.00000 0.00001 0.00001 1.88288 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89838 A25 1.95500 -0.00000 -0.00000 -0.00001 -0.00001 1.95499 A26 1.90702 0.00000 0.00001 0.00001 0.00002 1.90704 A27 2.14312 -0.00000 -0.00001 0.00000 -0.00001 2.14311 A28 2.10554 -0.00000 0.00001 -0.00001 -0.00000 2.10553 A29 2.03449 0.00000 0.00000 0.00000 0.00001 2.03450 A30 1.92178 -0.00000 -0.00001 -0.00000 -0.00002 1.92176 A31 1.92861 0.00000 0.00001 -0.00000 0.00001 1.92862 A32 1.92311 0.00000 0.00002 0.00000 0.00002 1.92312 A33 1.89885 0.00000 -0.00000 0.00000 -0.00000 1.89884 A34 1.89665 0.00000 -0.00000 0.00000 -0.00000 1.89665 A35 1.89419 -0.00000 -0.00000 0.00000 -0.00000 1.89419 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A38 2.17819 -0.00000 0.00001 -0.00001 0.00000 2.17819 A39 2.08186 0.00000 -0.00001 0.00001 0.00001 2.08186 A40 2.04574 0.00000 0.00001 -0.00000 0.00000 2.04574 A41 2.15556 -0.00000 0.00000 -0.00001 -0.00001 2.15555 A42 2.13205 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A43 2.05685 -0.00000 -0.00000 -0.00000 -0.00000 2.05685 A44 2.09427 0.00000 0.00001 0.00000 0.00001 2.09428 A45 2.00195 -0.00000 -0.00001 -0.00000 -0.00001 2.00195 A46 2.07403 -0.00000 -0.00001 -0.00001 -0.00001 2.07402 A47 2.20711 0.00000 0.00001 0.00001 0.00002 2.20713 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00001 -0.00000 -0.00001 2.11164 A50 2.12278 0.00000 0.00001 0.00000 0.00002 2.12279 A51 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A52 2.12262 -0.00000 -0.00000 -0.00000 -0.00000 2.12262 A53 2.09383 0.00000 0.00000 0.00000 0.00001 2.09383 A54 1.92720 -0.00000 0.00000 -0.00000 0.00000 1.92720 A55 2.14110 0.00000 0.00000 0.00001 0.00002 2.14112 A56 2.21485 -0.00000 -0.00001 -0.00001 -0.00002 2.21483 A57 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A58 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A59 2.25198 0.00000 -0.00000 0.00000 0.00000 2.25198 A60 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06891 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00001 2.08548 A62 2.12878 0.00000 0.00000 0.00001 0.00001 2.12879 A63 2.12508 0.00000 0.00000 0.00000 0.00001 2.12509 A64 2.08204 0.00000 0.00000 -0.00000 0.00000 2.08204 A65 2.07606 -0.00000 -0.00001 -0.00000 -0.00001 2.07605 A66 2.00420 -0.00000 0.00001 -0.00001 -0.00000 2.00420 A67 2.12234 0.00000 0.00001 0.00000 0.00001 2.12235 A68 2.15662 0.00000 -0.00001 0.00000 -0.00001 2.15662 A69 2.10801 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A71 2.07583 -0.00000 -0.00000 -0.00000 -0.00001 2.07582 A72 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 -0.00000 -0.00001 2.10216 A75 2.08961 0.00000 0.00001 0.00000 0.00001 2.08962 A76 2.10199 -0.00000 -0.00001 -0.00000 -0.00001 2.10199 A77 2.09156 -0.00000 -0.00000 0.00000 -0.00000 2.09156 A78 2.08948 0.00000 0.00000 0.00000 0.00001 2.08948 A79 2.10250 -0.00000 -0.00000 -0.00001 -0.00001 2.10249 A80 2.09121 -0.00000 -0.00000 0.00000 0.00000 2.09121 A81 2.09517 -0.00000 -0.00001 -0.00000 -0.00001 2.09516 A82 2.09317 0.00000 0.00001 0.00000 0.00001 2.09318 A83 2.09483 0.00000 0.00000 -0.00000 0.00000 2.09484 A84 3.14118 0.00000 0.00001 0.00000 0.00001 3.14119 A85 3.14112 -0.00000 0.00019 -0.00020 -0.00001 3.14111 D1 0.00522 -0.00000 0.00001 -0.00004 -0.00003 0.00519 D2 -3.12435 -0.00000 -0.00001 -0.00004 -0.00004 -3.12439 D3 -0.00456 0.00000 -0.00000 0.00005 0.00005 -0.00451 D4 3.12561 0.00000 0.00000 0.00002 0.00003 3.12563 D5 -2.84982 0.00000 0.00013 -0.00000 0.00012 -2.84970 D6 -0.76549 0.00000 0.00012 0.00001 0.00013 -0.76537 D7 1.34560 -0.00000 0.00012 -0.00001 0.00011 1.34571 D8 3.00520 -0.00000 0.00002 -0.00011 -0.00010 3.00510 D9 0.01391 -0.00000 0.00008 -0.00012 -0.00005 0.01386 D10 -1.01378 0.00000 -0.00006 0.00003 -0.00004 -1.01382 D11 1.06480 0.00000 -0.00006 0.00002 -0.00004 1.06476 D12 3.13353 0.00000 -0.00005 0.00003 -0.00002 3.13351 D13 1.94279 -0.00000 -0.00014 0.00004 -0.00010 1.94269 D14 -2.26181 -0.00000 -0.00014 0.00004 -0.00010 -2.26192 D15 -0.19308 0.00000 -0.00013 0.00005 -0.00008 -0.19317 D16 -0.02124 0.00000 -0.00009 0.00013 0.00004 -0.02120 D17 3.12793 0.00000 -0.00004 0.00006 0.00002 3.12795 D18 -2.99262 0.00000 -0.00002 0.00012 0.00010 -2.99252 D19 0.15655 0.00000 0.00004 0.00004 0.00008 0.15663 D20 -0.00429 0.00000 -0.00001 0.00002 0.00001 -0.00428 D21 3.12482 0.00000 0.00000 0.00001 0.00002 3.12484 D22 0.00065 0.00000 0.00001 0.00002 0.00003 0.00069 D23 -3.12713 0.00000 0.00001 -0.00001 0.00000 -3.12713 D24 -0.00250 0.00000 -0.00004 0.00008 0.00004 -0.00246 D25 3.13186 0.00000 -0.00003 0.00003 0.00001 3.13187 D26 0.01820 -0.00000 0.00006 -0.00008 -0.00002 0.01818 D27 -3.13138 -0.00000 0.00000 0.00000 0.00001 -3.13137 D28 -0.00968 -0.00000 -0.00001 -0.00001 -0.00002 -0.00970 D29 3.13930 0.00000 -0.00002 0.00004 0.00002 3.13932 D30 -0.92912 0.00000 -0.00005 0.00009 0.00004 -0.92908 D31 1.22723 0.00000 -0.00004 0.00010 0.00005 1.22728 D32 -3.00573 0.00000 -0.00005 0.00009 0.00004 -3.00569 D33 -2.99941 0.00000 -0.00006 0.00009 0.00003 -2.99938 D34 -0.84306 0.00000 -0.00005 0.00009 0.00004 -0.84302 D35 1.20716 0.00000 -0.00006 0.00009 0.00003 1.20720 D36 1.17623 -0.00000 -0.00004 0.00007 0.00003 1.17625 D37 -2.95061 -0.00000 -0.00003 0.00007 0.00004 -2.95057 D38 -0.90039 -0.00000 -0.00004 0.00007 0.00003 -0.90036 D39 1.23968 -0.00000 -0.00004 -0.00001 -0.00006 1.23962 D40 -0.84123 -0.00000 -0.00004 -0.00000 -0.00004 -0.84127 D41 -2.95098 -0.00000 -0.00005 -0.00001 -0.00006 -2.95104 D42 -2.98655 -0.00000 -0.00003 -0.00001 -0.00004 -2.98659 D43 1.21573 -0.00000 -0.00002 -0.00000 -0.00003 1.21570 D44 -0.89402 -0.00000 -0.00003 -0.00001 -0.00005 -0.89407 D45 -0.88366 0.00000 -0.00004 0.00002 -0.00002 -0.88368 D46 -2.96457 0.00000 -0.00004 0.00003 -0.00001 -2.96458 D47 1.20887 0.00000 -0.00005 0.00002 -0.00003 1.20884 D48 -3.05209 0.00000 -0.00002 0.00001 -0.00001 -3.05210 D49 0.07979 0.00000 -0.00002 -0.00000 -0.00002 0.07977 D50 1.16111 0.00000 -0.00004 0.00002 -0.00002 1.16110 D51 -1.99019 0.00000 -0.00004 0.00001 -0.00003 -1.99022 D52 -0.95026 -0.00000 -0.00001 -0.00000 -0.00002 -0.95028 D53 2.18162 -0.00000 -0.00001 -0.00002 -0.00003 2.18159 D54 1.11608 0.00000 -0.00001 -0.00002 -0.00002 1.11606 D55 -0.98204 0.00000 0.00000 -0.00001 -0.00001 -0.98205 D56 -3.07521 0.00000 -0.00001 -0.00002 -0.00002 -3.07524 D57 -1.05163 -0.00000 -0.00001 -0.00003 -0.00004 -1.05167 D58 3.13343 -0.00000 -0.00000 -0.00003 -0.00003 3.13340 D59 1.04026 -0.00000 -0.00002 -0.00003 -0.00004 1.04021 D60 -3.12111 0.00000 -0.00001 -0.00001 -0.00003 -3.12114 D61 1.06395 0.00000 -0.00000 -0.00001 -0.00001 1.06394 D62 -1.02922 0.00000 -0.00002 -0.00001 -0.00003 -1.02925 D63 1.88178 0.00000 0.00022 0.00002 0.00024 1.88202 D64 -1.24639 0.00000 0.00020 0.00003 0.00023 -1.24616 D65 -2.23663 0.00000 0.00022 0.00003 0.00025 -2.23638 D66 0.91838 0.00000 0.00020 0.00004 0.00024 0.91862 D67 -0.15240 0.00000 0.00022 0.00002 0.00024 -0.15215 D68 3.00261 0.00000 0.00021 0.00002 0.00023 3.00284 D69 -0.00573 -0.00000 0.00001 -0.00001 -0.00001 -0.00574 D70 3.12764 -0.00000 0.00000 -0.00001 -0.00001 3.12764 D71 -3.13798 0.00000 0.00000 0.00000 0.00001 -3.13797 D72 -0.00461 0.00000 0.00000 0.00001 0.00001 -0.00460 D73 -3.12995 0.00000 -0.00001 0.00001 0.00001 -3.12994 D74 0.01840 0.00000 -0.00001 0.00002 0.00001 0.01841 D75 0.00252 0.00000 -0.00000 -0.00000 -0.00001 0.00251 D76 -3.13232 0.00000 -0.00001 0.00000 -0.00001 -3.13232 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13657 D78 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D79 0.00305 -0.00000 -0.00000 -0.00001 -0.00001 0.00304 D80 -3.13604 -0.00000 0.00000 -0.00001 -0.00001 -3.13605 D81 0.00094 -0.00000 0.00001 -0.00001 -0.00000 0.00094 D82 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D83 3.13563 -0.00000 0.00001 -0.00001 0.00000 3.13563 D84 -0.00633 -0.00000 0.00001 -0.00000 0.00000 -0.00633 D85 0.00327 -0.00000 -0.00001 -0.00005 -0.00006 0.00322 D86 -3.12569 -0.00000 -0.00001 -0.00002 -0.00003 -3.12572 D87 3.12983 -0.00000 0.00000 -0.00002 -0.00002 3.12980 D88 0.00086 0.00000 -0.00000 0.00001 0.00000 0.00087 D89 -2.96264 -0.00000 -0.00016 -0.00014 -0.00030 -2.96295 D90 0.18128 -0.00000 -0.00014 -0.00015 -0.00030 0.18099 D91 0.19455 -0.00000 -0.00017 -0.00017 -0.00034 0.19421 D92 -2.94471 -0.00000 -0.00015 -0.00018 -0.00033 -2.94505 D93 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D94 0.00074 0.00000 0.00000 -0.00000 0.00000 0.00074 D95 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D96 3.13981 0.00000 -0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 -0.00000 0.00001 0.00000 -0.00265 D99 -0.00212 0.00000 0.00001 -0.00000 0.00001 -0.00211 D100 3.13930 0.00000 0.00000 0.00000 0.00001 3.13931 D101 -3.13091 0.00000 0.00001 -0.00001 -0.00001 -3.13092 D102 0.02398 -0.00000 -0.00001 -0.00002 -0.00002 0.02395 D103 0.00836 -0.00000 -0.00001 -0.00000 -0.00001 0.00835 D104 -3.11994 -0.00000 -0.00002 -0.00001 -0.00003 -3.11997 D105 3.13259 -0.00000 -0.00001 0.00001 0.00000 3.13259 D106 -0.00549 -0.00000 -0.00001 0.00001 0.00001 -0.00549 D107 -0.00674 -0.00000 0.00001 -0.00000 0.00001 -0.00673 D108 3.13836 0.00000 0.00001 0.00000 0.00001 3.13838 D109 -0.00434 0.00000 0.00001 -0.00000 0.00001 -0.00433 D110 -3.13945 -0.00000 -0.00000 -0.00000 -0.00001 -3.13945 D111 3.12414 0.00000 0.00002 0.00001 0.00003 3.12417 D112 -0.01097 0.00000 0.00001 0.00001 0.00001 -0.01096 D113 0.00112 0.00000 -0.00001 0.00000 -0.00000 0.00112 D114 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D115 3.13915 -0.00000 -0.00001 0.00000 -0.00000 3.13914 D116 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D117 -0.00141 -0.00000 -0.00001 0.00000 -0.00000 -0.00141 D118 -3.14017 -0.00000 -0.00001 0.00001 -0.00001 -3.14018 D119 3.13374 0.00000 0.00001 0.00000 0.00001 3.13375 D120 -0.00502 0.00000 -0.00000 0.00001 0.00001 -0.00501 D121 0.00301 0.00000 0.00000 -0.00001 -0.00000 0.00301 D122 -3.14142 0.00000 0.00001 -0.00001 0.00000 -3.14141 D123 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00200 -0.00000 0.00001 -0.00001 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001333 0.000006 NO RMS Displacement 0.000240 0.000004 NO Predicted change in Energy=-2.978663D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756824 -1.644949 2.625669 2 9 0 -3.560386 -0.996987 1.758497 3 9 0 -6.956535 -0.901565 -1.468934 4 8 0 -0.770090 0.266261 -1.211817 5 7 0 -2.127444 1.985371 0.758299 6 7 0 1.553460 -1.072923 0.258510 7 7 0 -1.847132 2.694233 -0.356727 8 7 0 -3.714941 3.486131 0.629515 9 7 0 8.604790 0.948163 -1.738010 10 6 0 -1.495758 -0.219772 -0.106964 11 6 0 -0.875002 -1.587809 0.300885 12 6 0 -1.371191 0.792318 1.059982 13 6 0 -2.971521 -0.418763 -0.465816 14 6 0 -0.802862 -2.540125 -0.894028 15 6 0 0.486428 -1.413573 0.912360 16 6 0 -3.933706 -0.792108 0.472947 17 6 0 -3.419133 -0.218145 -1.772643 18 6 0 2.652032 -0.969238 1.079855 19 6 0 -5.274925 -0.960630 0.168035 20 6 0 -4.754766 -0.376684 -2.130784 21 6 0 -3.248186 2.459562 1.322178 22 6 0 2.407014 -1.242277 2.403231 23 6 0 -5.662756 -0.745454 -1.148024 24 6 0 3.938443 -0.572842 0.494686 25 6 0 -2.827707 3.582787 -0.387954 26 6 0 5.136049 -0.650622 1.222033 27 6 0 3.975413 -0.100335 -0.826258 28 6 0 6.337698 -0.259078 0.653604 29 6 0 5.171921 0.292391 -1.406043 30 6 0 6.360782 0.216278 -0.666367 31 6 0 7.597628 0.619531 -1.257376 32 1 0 -1.535692 -2.012673 1.063772 33 1 0 -0.319028 1.059909 1.182417 34 1 0 -1.749438 0.384496 1.996039 35 1 0 -0.130829 -2.138438 -1.653744 36 1 0 -1.793499 -2.675485 -1.336108 37 1 0 -0.427964 -3.516494 -0.576149 38 1 0 -0.979128 1.217255 -1.286423 39 1 0 -2.687017 0.064046 -2.521145 40 1 0 -5.989045 -1.246911 0.931428 41 1 0 -5.092937 -0.219019 -3.149171 42 1 0 -3.672691 2.036950 2.221779 43 1 0 3.089871 -1.218304 3.241093 44 1 0 -2.894229 4.325816 -1.170497 45 1 0 5.135357 -1.031710 2.238342 46 1 0 3.048431 -0.044231 -1.386915 47 1 0 7.260851 -0.323457 1.220551 48 1 0 5.194140 0.659920 -2.427029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450859 0.000000 3 F 8.764377 4.686069 0.000000 4 O 4.550878 4.266651 6.300955 0.000000 5 N 4.998530 3.456614 6.051040 2.946032 0.000000 6 N 2.562281 5.329835 8.685243 3.058457 4.811653 7 N 5.873991 4.586340 6.346082 2.790385 1.350682 8 N 7.092905 4.625672 5.844938 4.736055 2.188381 9 N 9.346469 12.806275 15.673185 9.414364 11.067439 10 C 3.817400 2.889064 5.669205 1.408376 2.451604 11 C 2.840906 3.112071 6.370889 2.395172 3.813850 12 C 3.594454 2.912406 6.360874 2.408139 1.444405 13 C 4.996135 2.372482 4.137594 2.423236 2.826798 14 C 3.952497 4.125664 6.393989 2.824512 4.996481 15 C 1.749879 4.155261 7.831373 2.985432 4.290557 16 C 5.230930 1.354246 3.594492 3.737250 3.325417 17 C 6.230532 3.618770 3.615594 2.750746 3.595776 18 C 2.537310 6.249437 9.941100 4.299900 5.628189 19 C 6.549066 2.338918 2.347544 4.868551 4.351318 20 C 7.389856 4.115559 2.358248 4.139507 4.563871 21 C 5.881004 3.497939 5.730561 4.168053 1.341223 22 C 1.713111 6.007138 10.138333 5.043634 5.803863 23 C 7.500725 3.595983 1.342094 4.996581 4.856944 24 C 3.976582 7.616400 11.075397 5.078044 6.588546 25 C 7.018548 5.110617 6.190731 3.988971 2.087104 26 C 4.704944 8.719848 12.390919 6.453431 7.740920 27 C 4.965979 8.017058 10.980096 4.775233 6.641224 28 C 6.079131 9.986860 13.477930 7.367254 8.758262 29 C 6.284988 9.377099 12.187245 5.945242 7.799442 30 C 6.760622 10.285016 13.388227 7.151877 8.786885 31 C 8.185505 11.670899 14.634963 8.375295 10.025242 32 H 2.798280 2.369313 6.085614 3.310286 4.053128 33 H 3.249106 3.881893 7.411717 2.562361 2.075265 34 H 3.285792 2.290077 6.385440 3.356105 2.058566 35 H 4.398276 4.970730 6.939328 2.527158 5.177859 36 H 4.823052 3.939013 5.460895 3.117160 5.120707 37 H 3.893333 4.648715 7.089228 3.851021 5.910965 38 H 5.148807 4.564789 6.344454 0.976552 2.467695 39 H 6.424205 4.494875 4.502037 2.330202 3.841792 40 H 6.966752 2.577768 2.610946 5.841291 5.038807 41 H 8.342767 5.199919 2.600397 4.761916 5.377900 42 H 5.774091 3.071160 5.748031 4.832186 2.128902 43 H 2.450282 6.817110 11.100223 6.077141 6.606677 44 H 7.961853 6.111874 6.626984 4.581884 3.128241 45 H 4.438202 8.709041 12.648110 6.961511 8.002599 46 H 4.890255 7.380910 10.041967 3.835123 5.959104 47 H 6.784030 10.855514 14.481077 8.411907 9.679072 48 H 7.108583 9.844069 12.288006 6.099487 8.093746 6 7 8 9 10 6 N 0.000000 7 N 5.112143 0.000000 8 N 6.977010 2.255767 0.000000 9 N 7.602114 10.686411 12.799306 0.000000 10 C 3.187345 2.945721 4.381882 10.297838 0.000000 11 C 2.482807 4.439974 5.823926 10.022709 1.556664 12 C 3.560206 2.418856 3.596539 10.362107 1.549712 13 C 4.629041 3.311630 4.123181 11.725952 1.531747 14 C 3.005542 5.364485 6.864194 10.068981 2.546295 15 C 1.296966 4.891845 6.460542 8.860590 2.528486 16 C 5.498530 4.146893 4.286689 12.850321 2.570497 17 C 5.439017 3.599714 4.424875 12.080405 2.544378 18 C 1.375580 5.977229 7.784052 6.859454 4.378859 19 C 6.829908 5.038170 4.734997 14.139413 3.860906 20 C 6.781386 4.586081 4.860229 13.430831 3.839479 21 C 6.055216 2.199260 1.323437 12.334591 3.506035 22 C 2.314533 6.419597 7.936135 7.769191 4.751655 23 C 7.359304 5.197748 4.985975 14.379823 4.327126 24 C 2.448265 6.698624 8.664163 5.391955 5.478794 25 C 6.425588 1.323643 1.353429 11.809568 4.038874 26 C 3.733853 7.902237 9.787943 4.832197 6.777369 27 C 2.826395 6.475500 8.609504 4.833401 5.519544 28 C 4.869022 8.759809 10.727661 3.509552 7.870391 29 C 4.210473 7.492464 9.660217 3.510673 6.812332 30 C 5.062389 8.579394 10.671993 2.592228 7.888492 31 C 6.457110 9.711799 11.821673 1.163351 9.204214 32 H 3.327828 4.926437 5.930814 10.929131 2.141661 33 H 2.984759 2.715710 4.210045 9.390203 2.164436 34 H 4.006521 3.298475 3.918001 11.021383 2.202751 35 H 2.762040 5.289863 7.049461 9.265270 2.817240 36 H 4.038954 5.458565 6.746935 11.018928 2.762240 37 H 3.254803 6.374584 7.829087 10.142669 3.496955 38 H 3.747764 1.949161 4.037733 9.598325 1.929528 39 H 5.196232 3.508275 4.763817 11.353408 2.707014 40 H 7.574462 5.860665 5.259694 14.997475 4.724711 41 H 7.517715 5.178806 5.468590 13.819602 4.711127 42 H 6.390492 3.226976 2.153419 12.946117 3.905749 43 H 3.358199 7.254396 8.675109 7.739468 5.764941 44 H 7.139354 2.102546 2.149112 11.998252 4.873315 45 H 4.092850 8.328997 10.066131 5.636332 7.080353 46 H 2.449606 5.703246 7.891302 5.655195 4.724273 47 H 5.836226 9.723662 11.633154 3.489451 8.857271 48 H 4.844524 7.616042 9.833700 3.491470 7.135216 11 12 13 14 15 11 C 0.000000 12 C 2.547045 0.000000 13 C 2.519898 2.521078 0.000000 14 C 1.529682 3.904656 3.063760 0.000000 15 C 1.502582 2.887645 3.853106 2.488861 0.000000 16 C 3.165188 3.069446 1.395156 3.837496 4.485185 17 C 3.556416 3.638525 1.395851 3.606720 4.887913 18 C 3.664614 4.392016 5.858026 4.277873 2.217054 19 C 4.446384 4.371217 2.449706 4.860261 5.826866 20 C 4.736286 4.795428 2.440052 4.672001 6.148656 21 C 4.801693 2.524195 3.399738 5.990664 5.395968 22 C 3.912912 4.496524 6.151279 4.781174 2.437353 23 C 5.072622 5.065330 2.795511 5.186900 6.519512 24 C 4.923106 5.511392 6.978102 5.317772 3.577386 25 C 5.569795 3.464777 4.004891 6.468861 6.134975 26 C 6.153013 6.667272 8.284641 6.581687 4.721967 27 C 5.197072 5.739418 6.963563 5.365546 4.113442 28 C 7.342546 7.790864 9.377641 7.654145 5.969688 29 C 6.558509 7.010245 8.228330 6.631994 5.499014 30 C 7.519766 7.943269 9.356034 7.679022 6.297367 31 C 8.893030 9.264973 10.649485 8.982409 7.707816 32 H 1.094997 2.809814 2.634728 2.155975 2.114430 33 H 2.845456 1.092540 3.455266 4.184014 2.615302 34 H 2.743751 1.088849 2.863466 4.219230 3.067002 35 H 2.162766 4.182360 3.526753 1.090940 2.737028 36 H 2.169429 4.236184 2.690342 1.093215 3.441816 37 H 2.165377 4.704516 4.009712 1.093111 2.733871 38 H 3.224713 2.416589 2.705473 3.781925 3.728774 39 H 3.738432 3.884102 2.130358 3.602674 4.903373 40 H 5.164032 5.049708 3.426889 5.648114 6.477645 41 H 5.618491 5.708867 3.426471 5.373821 7.003735 42 H 4.965459 2.862828 3.707470 6.236489 5.560482 43 H 4.949907 5.357325 7.149889 5.830936 3.498435 44 H 6.419751 4.447504 4.797248 7.182716 6.979091 45 H 6.339354 6.859357 8.567943 6.881098 4.849391 46 H 4.541435 5.120565 6.101518 4.615721 3.704811 47 H 8.284713 8.705337 10.370841 8.626038 6.868489 48 H 7.023410 7.435076 8.466873 6.968100 6.132980 16 17 18 19 20 16 C 0.000000 17 C 2.374213 0.000000 18 C 6.616016 6.749809 0.000000 19 C 1.385727 2.785943 7.979232 0.000000 20 C 2.761544 1.391875 8.094442 2.428194 0.000000 21 C 3.429940 4.096004 6.828467 4.139738 4.715614 22 C 6.643296 7.240908 1.373283 8.005474 8.520424 23 C 2.370514 2.387897 8.610995 1.388785 1.387895 24 C 7.875232 7.707173 1.467789 9.227309 9.083141 25 C 4.593919 4.088304 7.273441 5.190437 4.735865 26 C 9.101737 9.074484 2.508400 10.468783 10.447232 27 C 8.044915 7.455792 2.477821 9.343313 8.831432 28 C 10.286812 10.054059 3.777585 11.643925 11.437194 29 C 9.360512 8.614015 3.757823 10.638815 9.975572 30 C 10.406314 9.851868 4.267267 11.724804 11.227267 31 C 11.745569 11.060570 5.696117 13.047273 12.423241 32 H 2.754874 3.848757 4.315791 3.986353 4.821212 33 H 4.123010 4.469502 3.599327 5.447244 5.719867 34 H 2.911226 4.165815 4.695202 4.192854 5.161594 35 H 4.560405 3.809804 4.072334 5.582816 4.971131 36 H 3.376429 2.978552 5.339560 4.162151 3.832114 37 H 4.562139 4.610618 4.326343 5.529854 5.567451 38 H 3.982769 2.872352 4.854416 5.031153 4.184379 39 H 3.354373 1.084380 6.522295 3.870260 2.149932 40 H 2.154406 3.869729 8.646811 1.083832 3.414364 41 H 3.846035 2.167130 8.856186 3.403963 1.084588 42 H 3.336182 4.594034 7.095300 3.971210 5.093262 43 H 7.561410 8.276775 2.219164 8.915151 9.544827 44 H 5.474903 4.613641 7.991414 5.950285 5.147549 45 H 9.242399 9.483100 2.740966 10.614387 10.832029 46 H 7.264203 6.481390 2.664156 8.516802 7.845620 47 H 11.229276 11.091994 4.655968 12.596010 12.474347 48 H 9.686889 8.682608 4.627602 10.906964 10.007150 21 22 23 24 25 21 C 0.000000 22 C 6.844967 0.000000 23 C 4.712131 8.830596 0.000000 24 C 7.843970 2.536920 9.742244 0.000000 25 C 2.088777 7.646846 5.229616 7.989312 0.000000 26 C 8.943080 3.031983 11.056236 1.403333 9.161617 27 C 7.959224 3.767427 9.665093 1.403397 7.748545 28 C 9.986349 4.413406 12.144683 2.424898 9.992469 29 C 9.112520 4.950806 10.887329 2.425462 8.709608 30 C 10.065729 5.213645 12.071553 2.799729 9.789752 31 C 11.299181 6.618824 13.330901 4.228606 10.873104 32 H 4.795863 4.234689 4.850830 5.688860 5.923343 33 H 3.249389 3.771173 6.102928 4.611389 3.889017 34 H 2.646930 4.481995 5.145482 5.960079 4.132210 35 H 6.302034 4.868551 5.726987 4.860639 6.450410 36 H 5.962492 5.803537 4.327996 6.374015 6.413623 37 H 6.875358 4.699561 5.950525 5.373759 7.496265 38 H 3.673792 5.579319 5.080133 5.528047 3.133725 39 H 4.563391 7.204520 3.375762 7.307365 4.117261 40 H 4.626330 8.524085 2.163803 9.959926 5.921216 41 H 5.529092 9.387517 2.146257 9.745189 5.216255 42 H 1.080781 6.910070 4.801844 8.229413 3.148701 43 H 7.574953 1.081149 9.802879 2.946090 8.440272 44 H 3.133946 8.478111 5.777805 8.570595 1.081152 45 H 9.127548 2.741420 11.320277 2.164140 9.570863 46 H 7.297641 4.026405 8.742630 2.147551 6.977262 47 H 10.871770 5.079635 13.145640 3.409907 10.937323 48 H 9.411064 5.892184 11.021939 3.410703 8.777871 26 27 28 29 30 26 C 0.000000 27 C 2.417723 0.000000 28 C 1.385777 2.792057 0.000000 29 C 2.792372 1.386368 2.430082 0.000000 30 C 2.411958 2.411595 1.403147 1.402250 0.000000 31 C 3.717542 3.718132 2.451779 2.452177 1.428877 32 H 6.811194 6.132009 8.076732 7.510352 8.385458 33 H 5.717110 4.880898 6.806715 6.118802 6.982090 34 H 7.005746 6.401120 8.223021 7.712837 8.537703 35 H 6.182531 4.658307 7.120231 5.838616 6.975716 36 H 7.659164 6.338115 8.712884 7.571675 8.677739 37 H 6.511907 5.578749 7.609024 6.823126 7.747826 38 H 6.868530 5.147357 7.712277 6.221342 7.433755 39 H 8.701868 6.876601 9.572300 7.940939 9.237210 40 H 11.144852 10.183051 12.369381 11.506536 12.538425 41 H 11.132199 9.361890 12.046664 10.424363 11.727808 42 H 9.263717 8.505999 10.389361 9.717600 10.598435 43 H 2.930139 4.310149 4.261877 5.311592 5.293876 44 H 9.745486 8.179321 10.467907 9.021462 10.138919 45 H 1.085409 3.406567 2.134005 3.877644 3.390645 46 H 3.395949 1.084795 3.876745 2.150091 3.399812 47 H 2.149842 3.877281 1.085257 3.412021 2.159142 48 H 3.877698 2.150755 3.412123 1.085349 2.158194 31 32 33 34 35 31 C 0.000000 32 H 9.784363 0.000000 33 H 8.295780 3.306828 0.000000 34 H 9.899878 2.580935 1.778830 0.000000 35 H 8.215384 3.061756 4.278861 4.722923 0.000000 36 H 9.952718 2.503039 4.740275 4.524226 1.775890 37 H 9.054331 2.485534 4.903865 4.855941 1.774413 38 H 8.597608 4.033066 2.560403 3.472956 3.480692 39 H 10.376878 4.299994 4.507271 4.624575 3.483880 40 H 13.887841 4.520648 6.126459 4.665742 6.465031 41 H 12.858168 5.798283 6.571798 6.165744 5.526571 42 H 11.879970 4.723050 3.644440 2.545677 6.708080 43 H 6.628252 5.173740 4.587918 5.247670 5.931187 44 H 11.127585 6.856678 4.778495 5.183773 7.046736 45 H 4.583603 6.844326 5.936343 7.033118 6.641226 46 H 4.599190 5.558311 4.377257 5.886232 3.816359 47 H 2.672595 8.958638 7.705175 9.071266 8.135886 48 H 2.673289 8.038600 6.601751 8.237272 6.064987 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977323 4.818367 0.000000 39 H 3.115722 4.659034 2.402356 0.000000 40 H 4.978468 6.192690 6.007515 4.954014 0.000000 41 H 4.495299 6.265441 4.738790 2.502597 4.302425 42 H 6.196529 7.014086 4.498295 5.230605 4.220692 43 H 6.849924 5.676988 6.556456 8.259555 9.368142 44 H 7.089235 8.242423 3.652971 4.475475 6.712023 45 H 7.967919 6.711636 7.407344 9.221873 11.202975 46 H 5.510932 4.979888 4.221692 5.847527 9.407291 47 H 9.697927 8.517130 8.749627 10.635343 13.285183 48 H 7.819344 7.244050 6.302448 7.904212 11.831266 41 42 43 44 45 41 H 0.000000 42 H 5.996132 0.000000 43 H 10.430360 7.574162 0.000000 44 H 5.422637 4.165627 9.274095 0.000000 45 H 11.588950 9.327308 2.285681 10.237066 0.000000 46 H 8.331745 7.907432 4.774791 7.379658 4.298007 47 H 13.104253 11.230152 4.720213 11.421842 2.460741 48 H 10.349781 10.105856 6.331135 8.968800 4.962938 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486309 4.306176 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865498 0.0629289 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0531536227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9988575317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000006 -0.000008 0.000005 Rot= 1.000000 -0.000012 -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 3.66D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2732 1567. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1353 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 -0.000000389 -0.000002353 -0.000007511 2 9 -0.000001081 -0.000000681 -0.000001730 3 9 -0.000002399 0.000000612 0.000002250 4 8 0.000005559 -0.000001131 -0.000001909 5 7 0.000005630 0.000004413 0.000007901 6 7 0.000004754 0.000002428 -0.000001594 7 7 -0.000000925 0.000000894 -0.000002169 8 7 0.000001432 -0.000001339 0.000000349 9 7 -0.000000159 0.000000968 -0.000002405 10 6 -0.000000975 -0.000006383 0.000004599 11 6 -0.000002172 0.000006443 -0.000004887 12 6 0.000001736 -0.000000050 0.000001958 13 6 -0.000000878 0.000001613 -0.000006874 14 6 0.000000125 -0.000002546 -0.000002276 15 6 -0.000001876 -0.000002533 0.000010262 16 6 -0.000003961 -0.000003012 0.000007513 17 6 0.000000709 0.000001369 0.000002757 18 6 -0.000005165 -0.000003175 -0.000004943 19 6 0.000002746 0.000000259 0.000004010 20 6 -0.000005226 0.000000132 0.000003053 21 6 -0.000001742 -0.000006151 0.000000871 22 6 0.000003388 0.000000237 0.000001212 23 6 0.000003997 0.000002358 -0.000002889 24 6 0.000001748 -0.000000711 -0.000001335 25 6 -0.000002851 0.000003658 0.000006389 26 6 0.000002793 0.000000089 -0.000001449 27 6 -0.000001332 0.000000728 -0.000004996 28 6 -0.000001530 -0.000001905 0.000000684 29 6 0.000000010 0.000000284 -0.000000021 30 6 0.000001294 0.000001360 -0.000004345 31 6 -0.000002413 -0.000000339 -0.000002124 32 1 0.000000995 -0.000000879 -0.000000390 33 1 0.000000059 -0.000001008 0.000000459 34 1 0.000000194 -0.000001266 -0.000000076 35 1 -0.000000287 0.000001221 -0.000001043 36 1 -0.000000061 0.000001050 -0.000000059 37 1 -0.000000559 0.000001012 -0.000001442 38 1 -0.000002098 0.000001818 0.000001075 39 1 -0.000000626 0.000000914 0.000001631 40 1 -0.000000199 -0.000000510 0.000001348 41 1 -0.000001084 0.000001806 0.000001484 42 1 0.000000975 0.000001443 0.000003307 43 1 0.000001181 -0.000001696 -0.000001673 44 1 0.000000307 0.000000446 0.000002864 45 1 0.000000648 -0.000000938 -0.000002617 46 1 0.000000259 0.000000617 -0.000000604 47 1 0.000000784 -0.000000827 -0.000002481 48 1 -0.000001336 0.000001263 -0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010262 RMS 0.000002791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006089 RMS 0.000001281 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= -3.51D-09 DEPred=-2.98D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.57D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00172 0.00288 0.00372 0.00564 0.00686 Eigenvalues --- 0.00991 0.01016 0.01340 0.01513 0.01610 Eigenvalues --- 0.01754 0.01820 0.01898 0.02028 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02184 0.02197 0.02199 0.02201 Eigenvalues --- 0.02222 0.02235 0.02244 0.02252 0.02264 Eigenvalues --- 0.02424 0.02502 0.02523 0.02659 0.02770 Eigenvalues --- 0.03983 0.04609 0.04915 0.05167 0.05602 Eigenvalues --- 0.05658 0.05688 0.05891 0.06521 0.06622 Eigenvalues --- 0.07201 0.07912 0.08459 0.09192 0.12736 Eigenvalues --- 0.14764 0.15681 0.15933 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16028 0.16108 0.16188 0.16452 0.17017 Eigenvalues --- 0.17422 0.19212 0.20488 0.21980 0.22371 Eigenvalues --- 0.22700 0.23007 0.23521 0.23864 0.24133 Eigenvalues --- 0.24504 0.24762 0.24790 0.24982 0.25021 Eigenvalues --- 0.25151 0.25288 0.25777 0.25890 0.27281 Eigenvalues --- 0.27573 0.28822 0.29421 0.30237 0.31655 Eigenvalues --- 0.32525 0.32978 0.34237 0.34417 0.34453 Eigenvalues --- 0.34544 0.34627 0.34765 0.34924 0.35339 Eigenvalues --- 0.35344 0.35368 0.35429 0.35468 0.35529 Eigenvalues --- 0.35623 0.35890 0.35908 0.36104 0.36227 Eigenvalues --- 0.37193 0.41277 0.41563 0.42220 0.42528 Eigenvalues --- 0.42858 0.43749 0.44823 0.45336 0.46201 Eigenvalues --- 0.46486 0.46837 0.47384 0.47527 0.47907 Eigenvalues --- 0.48525 0.49003 0.49322 0.51873 0.52366 Eigenvalues --- 0.52850 0.54642 0.55864 0.56263 0.61373 Eigenvalues --- 0.62716 0.66244 1.26576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.29259992D-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: 1.65714 -0.65714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016151 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30679 -0.00001 -0.00001 -0.00001 -0.00002 3.30677 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00001 2.55915 R4 2.53619 0.00000 0.00001 0.00000 0.00001 2.53620 R5 2.66145 0.00000 0.00001 0.00001 0.00001 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55242 0.00000 0.00000 0.00001 0.00001 2.55243 R8 2.72953 0.00000 -0.00000 0.00001 0.00001 2.72954 R9 2.53454 0.00000 -0.00001 0.00000 -0.00001 2.53454 R10 2.45091 0.00000 -0.00000 0.00001 0.00000 2.45091 R11 2.59947 -0.00000 -0.00000 -0.00000 -0.00001 2.59946 R12 2.50132 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50094 R14 2.55761 -0.00000 -0.00000 -0.00000 -0.00001 2.55760 R15 2.19841 0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.94167 -0.00000 -0.00001 -0.00001 -0.00002 2.94165 R17 2.92853 0.00000 -0.00001 0.00001 0.00001 2.92854 R18 2.89458 0.00001 -0.00001 0.00002 0.00001 2.89459 R19 2.89068 0.00000 -0.00000 0.00000 0.00000 2.89068 R20 2.83947 0.00000 0.00000 0.00000 0.00001 2.83947 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 0.00000 2.05763 R24 2.63646 0.00001 0.00000 0.00001 0.00001 2.63647 R25 2.63778 -0.00000 -0.00000 -0.00000 -0.00001 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06588 -0.00000 0.00000 -0.00000 0.00000 2.06588 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 0.00000 2.61865 R30 2.63026 0.00000 0.00000 0.00000 0.00001 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59513 0.00000 0.00000 0.00000 0.00000 2.59513 R33 2.77372 0.00000 -0.00000 0.00000 0.00000 2.77372 R34 2.62442 0.00000 -0.00000 0.00000 -0.00000 2.62442 R35 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 R36 2.62274 -0.00000 -0.00000 -0.00001 -0.00001 2.62273 R37 2.04957 0.00000 -0.00000 0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R40 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 -0.00000 0.00000 -0.00000 2.65203 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61874 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05113 -0.00000 0.00000 -0.00000 0.00000 2.05113 R45 2.61986 -0.00000 0.00000 0.00000 0.00000 2.61986 R46 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65156 0.00000 -0.00000 0.00000 0.00000 2.65156 R48 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 0.00000 -0.00000 0.00000 -0.00000 2.64986 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70019 -0.00000 0.00000 -0.00000 0.00000 2.70019 A1 1.56143 0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86054 -0.00000 0.00000 -0.00001 -0.00001 1.86053 A3 2.09123 0.00000 -0.00001 0.00001 0.00000 2.09123 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26754 -0.00000 0.00000 -0.00001 -0.00001 2.26752 A6 1.95608 0.00000 0.00000 -0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00001 0.00001 1.79022 A9 1.87901 -0.00000 0.00001 -0.00002 -0.00001 1.87899 A10 1.90068 0.00000 0.00000 -0.00001 -0.00000 1.90068 A11 1.93635 0.00000 -0.00002 0.00002 -0.00000 1.93635 A12 1.92261 -0.00000 -0.00000 -0.00000 -0.00001 1.92261 A13 1.90859 0.00000 0.00001 0.00000 0.00001 1.90861 A14 1.91633 0.00000 -0.00000 0.00001 0.00001 1.91633 A15 1.94042 0.00000 -0.00000 0.00001 0.00000 1.94042 A16 1.94553 0.00000 0.00001 -0.00000 0.00001 1.94554 A17 1.85763 -0.00000 -0.00000 0.00000 0.00000 1.85763 A18 1.92554 -0.00000 0.00000 -0.00001 -0.00001 1.92553 A19 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88406 0.00000 -0.00001 -0.00000 -0.00001 1.88404 A21 1.91779 0.00000 -0.00001 0.00002 0.00001 1.91781 A22 1.90215 -0.00000 -0.00001 0.00001 0.00000 1.90215 A23 1.88288 -0.00000 0.00000 -0.00001 -0.00000 1.88287 A24 1.89838 -0.00000 0.00000 0.00000 0.00000 1.89838 A25 1.95499 -0.00000 -0.00001 -0.00001 -0.00002 1.95497 A26 1.90704 0.00000 0.00001 -0.00000 0.00001 1.90704 A27 2.14311 0.00000 -0.00000 -0.00000 -0.00000 2.14311 A28 2.10553 0.00000 -0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00001 -0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00001 0.00000 -0.00001 1.92176 A31 1.92862 -0.00000 0.00000 -0.00001 -0.00000 1.92862 A32 1.92312 -0.00000 0.00001 -0.00001 0.00001 1.92313 A33 1.89884 0.00000 -0.00000 0.00000 0.00000 1.89884 A34 1.89665 0.00000 -0.00000 0.00000 0.00000 1.89665 A35 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 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1.92720 A55 2.14112 0.00000 0.00001 0.00001 0.00002 2.14114 A56 2.21483 -0.00000 -0.00001 -0.00000 -0.00001 2.21482 A57 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A59 2.25198 0.00000 0.00000 0.00001 0.00001 2.25199 A60 2.06891 -0.00000 -0.00000 -0.00000 -0.00001 2.06891 A61 2.08548 0.00000 -0.00000 0.00000 -0.00000 2.08548 A62 2.12879 0.00000 0.00001 0.00000 0.00001 2.12879 A63 2.12509 -0.00000 0.00000 0.00000 0.00001 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 0.00000 2.08204 A65 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A66 2.00420 -0.00000 -0.00000 -0.00001 -0.00001 2.00419 A67 2.12235 -0.00000 0.00001 -0.00000 0.00000 2.12235 A68 2.15662 0.00000 -0.00001 0.00001 0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09927 -0.00000 0.00000 -0.00000 0.00000 2.09928 A71 2.07582 0.00000 -0.00001 -0.00000 -0.00001 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 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-0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D116 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D119 3.13375 0.00000 0.00001 0.00000 0.00001 3.13376 D120 -0.00501 0.00000 0.00001 0.00000 0.00001 -0.00501 D121 0.00301 -0.00000 -0.00000 -0.00001 -0.00001 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001051 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-1.503863D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756855 -1.645244 2.625636 2 9 0 -3.560418 -0.997025 1.758481 3 9 0 -6.956550 -0.901383 -1.468956 4 8 0 -0.770050 0.266192 -1.211802 5 7 0 -2.127340 1.985359 0.758331 6 7 0 1.553429 -1.072937 0.258533 7 7 0 -1.846989 2.694224 -0.356688 8 7 0 -3.714825 3.486124 0.629485 9 7 0 8.604669 0.948365 -1.738056 10 6 0 -1.495747 -0.219823 -0.106950 11 6 0 -0.875023 -1.587864 0.300893 12 6 0 -1.371150 0.792259 1.060003 13 6 0 -2.971517 -0.418764 -0.465819 14 6 0 -0.802905 -2.540188 -0.894016 15 6 0 0.486415 -1.413671 0.912371 16 6 0 -3.933720 -0.792100 0.472937 17 6 0 -3.419117 -0.218093 -1.772638 18 6 0 2.652015 -0.969314 1.079860 19 6 0 -5.274945 -0.960561 0.168013 20 6 0 -4.754758 -0.376573 -2.130788 21 6 0 -3.248110 2.459539 1.322157 22 6 0 2.407026 -1.242479 2.403218 23 6 0 -5.662759 -0.745334 -1.148041 24 6 0 3.938405 -0.572848 0.494689 25 6 0 -2.827541 3.582805 -0.387933 26 6 0 5.135988 -0.650339 1.222106 27 6 0 3.975380 -0.100556 -0.826332 28 6 0 6.337613 -0.258744 0.653668 29 6 0 5.171868 0.292223 -1.406124 30 6 0 6.360705 0.216386 -0.666385 31 6 0 7.597526 0.619697 -1.257407 32 1 0 -1.535717 -2.012717 1.063785 33 1 0 -0.318976 1.059795 1.182463 34 1 0 -1.749441 0.384434 1.996041 35 1 0 -0.130868 -2.138508 -1.653733 36 1 0 -1.793547 -2.675530 -1.336090 37 1 0 -0.428022 -3.516563 -0.576139 38 1 0 -0.979046 1.217199 -1.286388 39 1 0 -2.686986 0.064086 -2.521129 40 1 0 -5.989075 -1.246836 0.931398 41 1 0 -5.092920 -0.218866 -3.149172 42 1 0 -3.672661 2.036943 2.221744 43 1 0 3.089898 -1.218587 3.241071 44 1 0 -2.894024 4.325847 -1.170468 45 1 0 5.135299 -1.031229 2.238490 46 1 0 3.048420 -0.044661 -1.387045 47 1 0 7.260745 -0.322901 1.220675 48 1 0 5.194084 0.659581 -2.427172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450954 0.000000 3 F 8.764452 4.686066 0.000000 4 O 4.550930 4.266667 6.300963 0.000000 5 N 4.998668 3.456678 6.051062 2.946047 0.000000 6 N 2.562273 5.329825 8.685239 3.058384 4.811552 7 N 5.874116 4.586404 6.346113 2.790404 1.350687 8 N 7.093058 4.625699 5.844866 4.736031 2.188379 9 N 9.346486 12.806235 15.673082 9.414227 11.067219 10 C 3.817469 2.889073 5.669210 1.408384 2.451621 11 C 2.840906 3.112073 6.370918 2.395160 3.813852 12 C 3.594583 2.912439 6.360877 2.408146 1.444409 13 C 4.996209 2.372488 4.137595 2.423244 2.826833 14 C 3.952433 4.125648 6.394027 2.824507 4.996494 15 C 1.749869 4.155280 7.831403 2.985424 4.290553 16 C 5.231010 1.354243 3.594494 3.737263 3.325468 17 C 6.230595 3.618771 3.615597 2.750749 3.595788 18 C 2.537309 6.249449 9.941106 4.299852 5.628118 19 C 6.549145 2.338914 2.347545 4.868561 4.351360 20 C 7.389924 4.115559 2.358248 4.139514 4.563886 21 C 5.881161 3.497964 5.730500 4.168033 1.341220 22 C 1.713113 6.007189 10.138374 5.043637 5.803884 23 C 7.500794 3.595978 1.342100 4.996583 4.856966 24 C 3.976586 7.616393 11.075372 5.077957 6.588413 25 C 7.018689 5.110679 6.190740 3.988978 2.087112 26 C 4.704949 8.719826 12.390896 6.453312 7.740667 27 C 4.965989 8.017055 10.980045 4.775165 6.641189 28 C 6.079137 9.986826 13.477881 7.367118 8.757990 29 C 6.284999 9.377084 12.187172 5.945152 7.799360 30 C 6.760637 10.284990 13.388159 7.151758 8.786694 31 C 8.185522 11.670865 14.634875 8.375165 10.025032 32 H 2.798267 2.369314 6.085661 3.310283 4.053139 33 H 3.249214 3.881913 7.411722 2.562378 2.075268 34 H 3.285956 2.290087 6.385414 3.356106 2.058566 35 H 4.398222 4.970714 6.939348 2.527141 5.177860 36 H 4.822999 3.938983 5.460938 3.117166 5.120733 37 H 3.893216 4.648702 7.089285 3.851012 5.910976 38 H 5.148871 4.564811 6.344468 0.976553 2.467697 39 H 6.424253 4.494875 4.502041 2.330198 3.841790 40 H 6.966832 2.577761 2.610947 5.841300 5.038853 41 H 8.342830 5.199918 2.600398 4.761920 5.377903 42 H 5.774274 3.071184 5.747952 4.832178 2.128909 43 H 2.450283 6.817174 11.100274 6.077158 6.606727 44 H 7.961988 6.111938 6.627001 4.581896 3.128251 45 H 4.438206 8.709022 12.648115 6.961391 8.002287 46 H 4.890270 7.380926 10.041917 3.835108 5.959204 47 H 6.784033 10.855471 14.481030 8.411757 9.678738 48 H 7.108593 9.844051 12.287908 6.099408 8.093724 6 7 8 9 10 6 N 0.000000 7 N 5.112029 0.000000 8 N 6.976900 2.255760 0.000000 9 N 7.602106 10.686129 12.799039 0.000000 10 C 3.187296 2.945744 4.381858 10.297747 0.000000 11 C 2.482805 4.439979 5.823899 10.022691 1.556654 12 C 3.560122 2.418865 3.596535 10.361972 1.549714 13 C 4.629013 3.311672 4.123148 11.725857 1.531750 14 C 3.005579 5.364504 6.864166 10.069005 2.546291 15 C 1.296967 4.891839 6.460528 8.860589 2.528489 16 C 5.498513 4.146949 4.286680 12.850250 2.570502 17 C 5.438991 3.599735 4.424801 12.080284 2.544380 18 C 1.375575 5.977141 7.783984 6.859463 4.378834 19 C 6.829898 5.038219 4.734970 14.139334 3.860911 20 C 6.781372 4.586104 4.860144 13.430711 3.839484 21 C 6.055119 2.199259 1.323440 12.334380 3.506009 22 C 2.314529 6.419607 7.936175 7.769216 4.751675 23 C 7.359289 5.197779 4.985908 14.379716 4.327126 24 C 2.448259 6.698461 8.664026 5.391962 5.478742 25 C 6.425477 1.323645 1.353425 11.809257 4.038886 26 C 3.733871 7.901940 9.787667 4.832200 6.777290 27 C 2.826359 6.475442 8.609468 4.833404 5.519508 28 C 4.869031 8.759484 10.727355 3.509558 7.870299 29 C 4.210446 7.492348 9.660125 3.510673 6.812279 30 C 5.062385 8.579151 10.671774 2.592228 7.888415 31 C 6.457105 9.711530 11.821424 1.163350 9.204128 32 H 3.327828 4.926453 5.930800 10.929124 2.141656 33 H 2.984642 2.715727 4.210065 9.390063 2.164440 34 H 4.006472 3.298481 3.917995 11.021302 2.202739 35 H 2.762075 5.289867 7.049420 9.265285 2.817230 36 H 4.038982 5.458603 6.746909 11.018943 2.762240 37 H 3.254863 6.374599 7.829063 10.142738 3.496952 38 H 3.747658 1.949172 4.037707 9.598118 1.929530 39 H 5.196196 3.508279 4.763734 11.353265 2.707011 40 H 7.574454 5.860717 5.259684 14.997409 4.724714 41 H 7.517702 5.178815 5.468486 13.819465 4.711131 42 H 6.390427 3.226981 2.153414 12.945959 3.905734 43 H 3.358196 7.254434 8.675191 7.739515 5.764974 44 H 7.139240 2.102549 2.149111 11.997895 4.873331 45 H 4.092892 8.328643 10.065787 5.636331 7.080272 46 H 2.449546 5.703345 7.891407 5.655194 4.724276 47 H 5.836243 9.723267 11.632769 3.489461 8.857165 48 H 4.844482 7.615995 9.833674 3.491471 7.135168 11 12 13 14 15 11 C 0.000000 12 C 2.547033 0.000000 13 C 2.519907 2.521088 0.000000 14 C 1.529683 3.904651 3.063767 0.000000 15 C 1.502585 2.887641 3.853121 2.488859 0.000000 16 C 3.165197 3.069464 1.395162 3.837496 4.485203 17 C 3.556433 3.638521 1.395848 3.606753 4.887930 18 C 3.664613 4.391969 5.858015 4.277886 2.217054 19 C 4.446401 4.371229 2.449708 4.860274 5.826889 20 C 4.736312 4.795427 2.440052 4.672043 6.148681 21 C 4.801666 2.524189 3.399705 5.990637 5.395958 22 C 3.912915 4.496554 6.151309 4.781156 2.437351 23 C 5.072641 5.065329 2.795507 5.186927 6.519533 24 C 4.923099 5.511304 6.978061 5.317796 3.577384 25 C 5.569796 3.464786 4.004916 6.468873 6.134971 26 C 6.153035 6.667099 8.284586 6.581790 4.721985 27 C 5.197031 5.739404 6.963520 5.365482 4.113422 28 C 7.342556 7.790683 9.377567 7.654235 5.969699 29 C 6.558470 7.010200 8.228268 6.631947 5.498997 30 C 7.519755 7.943150 9.355961 7.679052 6.297368 31 C 8.893015 9.264843 10.649399 8.982437 7.707816 32 H 1.094998 2.809802 2.634748 2.155974 2.114426 33 H 2.845426 1.092539 3.455278 4.183997 2.615270 34 H 2.743737 1.088849 2.863451 4.219215 3.067014 35 H 2.162762 4.182351 3.526747 1.090940 2.737027 36 H 2.169429 4.236183 2.690349 1.093215 3.441816 37 H 2.165382 4.704509 4.009725 1.093111 2.733864 38 H 3.224696 2.416583 2.705485 3.781923 3.728753 39 H 3.738443 3.884091 2.130352 3.602708 4.903382 40 H 5.164046 5.049721 3.426890 5.648120 6.477667 41 H 5.618519 5.708861 3.426469 5.373871 7.003760 42 H 4.965447 2.862836 3.707438 6.236472 5.560495 43 H 4.949910 5.357379 7.149930 5.830908 3.498432 44 H 6.419755 4.447515 4.797277 7.182733 6.979087 45 H 6.339408 6.859141 8.567897 6.881266 4.849431 46 H 4.541367 5.120652 6.101496 4.615565 3.704777 47 H 8.284736 8.705114 10.370759 8.626166 6.868507 48 H 7.023347 7.435071 8.466804 6.967996 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374217 0.000000 18 C 6.616016 6.749794 0.000000 19 C 1.385727 2.785944 7.979238 0.000000 20 C 2.761548 1.391878 8.094436 2.428193 0.000000 21 C 3.429927 4.095939 6.828413 4.139709 4.715543 22 C 6.643335 7.240931 1.373286 8.005517 8.520455 23 C 2.370513 2.387893 8.610992 1.388784 1.387891 24 C 7.875208 7.707123 1.467791 9.227288 9.083102 25 C 4.593966 4.088300 7.273358 5.190475 4.735861 26 C 9.101701 9.074423 2.508406 10.468757 10.447187 27 C 8.044887 7.455729 2.477822 9.343278 8.831371 28 C 10.286760 10.053974 3.777590 11.643879 11.437123 29 C 9.360469 8.613929 3.757826 10.638763 9.975487 30 C 10.406263 9.851776 4.267276 11.724751 11.227182 31 C 11.745506 11.060460 5.696126 13.047205 12.423135 32 H 2.754892 3.848788 4.315790 3.986385 4.821255 33 H 4.123023 4.469507 3.599249 5.447254 5.719873 34 H 2.911212 4.165789 4.695194 4.192836 5.161567 35 H 4.560397 3.809818 4.072344 5.582816 4.971152 36 H 3.376422 2.978598 5.339571 4.162160 3.832169 37 H 4.562146 4.610658 4.326366 5.529880 5.567506 38 H 3.982789 2.872359 4.854336 5.031170 4.184390 39 H 3.354375 1.084380 6.522267 3.870261 2.149937 40 H 2.154404 3.869730 8.646821 1.083832 3.414364 41 H 3.846038 2.167132 8.856178 3.403963 1.084588 42 H 3.336160 4.593970 7.095280 3.971165 5.093184 43 H 7.561460 8.276807 2.219169 8.915203 9.544867 44 H 5.474955 4.613645 7.991324 5.950330 5.147553 45 H 9.242374 9.483057 2.740977 10.614379 10.832008 46 H 7.264191 6.481342 2.664158 8.516776 7.845566 47 H 11.229217 11.091905 4.655972 12.595961 12.474274 48 H 9.686837 8.682508 4.627601 10.906897 10.007043 21 22 23 24 25 21 C 0.000000 22 C 6.845013 0.000000 23 C 4.712071 8.830630 0.000000 24 C 7.843856 2.536929 9.742210 0.000000 25 C 2.088782 7.646868 5.229628 7.989149 0.000000 26 C 8.942844 3.031978 11.056200 1.403334 9.161307 27 C 7.959203 3.767454 9.665038 1.403396 7.748489 28 C 9.986092 4.413408 12.144623 2.424899 9.992122 29 C 9.112454 4.950833 10.887253 2.425462 8.709489 30 C 10.065554 5.213667 12.071478 2.799736 9.789494 31 C 11.298983 6.618849 13.330808 4.228613 10.872812 32 H 4.795845 4.234686 4.850867 5.688858 5.923358 33 H 3.249404 3.771180 6.102930 4.611274 3.889039 34 H 2.646920 4.482061 5.145453 5.960037 4.132216 35 H 6.301996 4.868534 5.726995 4.860658 6.450405 36 H 5.962464 5.803523 4.328027 6.374033 6.413650 37 H 6.875335 4.699524 5.950568 5.373809 7.496275 38 H 3.673768 5.579310 5.080142 5.527914 3.133727 39 H 4.563321 7.204530 3.375760 7.307300 4.117239 40 H 4.626316 8.524130 2.163806 9.959912 5.921264 41 H 5.529010 9.387545 2.146255 9.745145 5.216232 42 H 1.080781 6.910147 4.801771 8.229341 3.148703 43 H 7.575038 1.081149 9.802922 2.946110 8.440327 44 H 3.133952 8.478126 5.777826 8.570417 1.081153 45 H 9.127249 2.741393 11.320264 2.164142 9.570488 46 H 7.297745 4.026443 8.742580 2.147551 6.977367 47 H 10.871445 5.079628 13.145578 3.409908 10.936895 48 H 9.411055 5.892214 11.021842 3.410701 8.777825 26 27 28 29 30 26 C 0.000000 27 C 2.417720 0.000000 28 C 1.385775 2.792054 0.000000 29 C 2.792365 1.386369 2.430076 0.000000 30 C 2.411958 2.411599 1.403147 1.402248 0.000000 31 C 3.717546 3.718136 2.451784 2.452177 1.428878 32 H 6.811225 6.131973 8.076753 7.510319 8.385456 33 H 5.716884 4.880898 6.806493 6.118768 6.981957 34 H 7.005632 6.401140 8.222901 7.712831 8.537636 35 H 6.182627 4.658231 7.120314 5.838560 6.975737 36 H 7.659258 6.338049 8.712965 7.571623 8.677760 37 H 6.512076 5.578678 7.609181 6.823086 7.747895 38 H 6.868325 5.147278 7.712051 6.221227 7.433571 39 H 8.701789 6.876523 9.572196 7.940835 9.237098 40 H 11.144836 10.183023 12.369346 11.506493 12.538382 41 H 11.132151 9.361819 12.046587 10.424265 11.727711 42 H 9.263534 8.506010 10.389159 9.717570 10.598309 43 H 2.930122 4.310202 4.261879 5.311645 5.293916 44 H 9.745149 8.179254 10.467525 9.021323 10.138628 45 H 1.085409 3.406566 2.133999 3.877638 3.390643 46 H 3.395947 1.084795 3.876743 2.150090 3.399813 47 H 2.149839 3.877279 1.085258 3.412017 2.159143 48 H 3.877692 2.150753 3.412119 1.085350 2.158193 31 32 33 34 35 31 C 0.000000 32 H 9.784358 0.000000 33 H 8.295641 3.306792 0.000000 34 H 9.899802 2.580914 1.778834 0.000000 35 H 8.215403 3.061752 4.278847 4.722909 0.000000 36 H 9.952737 2.503038 4.740266 4.524205 1.775891 37 H 9.054402 2.485537 4.903838 4.855929 1.774414 38 H 8.597409 4.033058 2.560410 3.472945 3.480678 39 H 10.376747 4.300016 4.507272 4.624547 3.483896 40 H 13.887785 4.520675 6.126468 4.665727 6.465027 41 H 12.858047 5.798328 6.571801 6.165714 5.526601 42 H 11.879823 4.723044 3.644465 2.545682 6.708055 43 H 6.628296 5.173734 4.587953 5.247760 5.931163 44 H 11.127252 6.856696 4.778520 5.183780 7.046734 45 H 4.583602 6.844392 5.936050 7.032961 6.641384 46 H 4.599190 5.558248 4.377390 5.886329 3.816175 47 H 2.672602 8.958674 7.704899 9.071107 8.136006 48 H 2.673290 8.038543 6.601778 8.237297 6.064868 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977339 4.818360 0.000000 39 H 3.115774 4.659072 2.402355 0.000000 40 H 4.978467 6.192709 6.007532 4.954014 0.000000 41 H 4.495367 6.265507 4.738797 2.502602 4.302426 42 H 6.196503 7.014076 4.498281 5.230541 4.220660 43 H 6.849900 5.676931 6.556466 8.259575 9.368199 44 H 7.089271 8.242439 3.652981 4.475461 6.712077 45 H 7.968078 6.711897 7.407119 9.221812 11.202977 46 H 5.510782 4.979691 4.221718 5.847465 9.407270 47 H 9.698047 8.517345 8.749368 10.635234 13.285145 48 H 7.819234 7.243934 6.302369 7.904094 11.831208 41 42 43 44 45 41 H 0.000000 42 H 5.996044 0.000000 43 H 10.430395 7.574279 0.000000 44 H 5.422621 4.165628 9.274144 0.000000 45 H 11.588929 9.327064 2.285594 10.236664 0.000000 46 H 8.331677 7.907550 4.774859 7.379762 4.298009 47 H 13.104175 11.229887 4.720193 11.421373 2.460731 48 H 10.349657 10.105875 6.331200 8.968740 4.962932 46 47 48 46 H 0.000000 47 H 4.961986 0.000000 48 H 2.486302 4.306176 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865426 0.0629301 0.0602583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0538713157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9995754053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000003 -0.000009 -0.000004 Rot= 1.000000 -0.000010 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2774 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 812 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 -0.000000109 0.000001152 -0.000003190 2 9 0.000000552 -0.000000803 -0.000000287 3 9 0.000001273 0.000000932 0.000002888 4 8 0.000001037 0.000000396 0.000001121 5 7 0.000004654 0.000000108 0.000000463 6 7 0.000003041 0.000001541 -0.000002995 7 7 0.000003681 0.000002062 0.000001880 8 7 -0.000000144 0.000000766 0.000005612 9 7 0.000001588 0.000002002 -0.000003159 10 6 0.000001645 -0.000001319 0.000000112 11 6 -0.000002200 0.000001482 -0.000001235 12 6 -0.000000878 0.000000077 0.000001831 13 6 -0.000000148 0.000000927 -0.000000281 14 6 -0.000000003 -0.000001208 -0.000003117 15 6 -0.000001773 -0.000002998 0.000004865 16 6 -0.000003262 -0.000001262 0.000002674 17 6 -0.000000963 0.000000917 0.000001044 18 6 -0.000003403 -0.000000726 -0.000002577 19 6 0.000004800 0.000000043 0.000005179 20 6 -0.000000850 0.000001174 0.000002210 21 6 -0.000004051 -0.000000308 0.000001229 22 6 0.000003143 -0.000002565 -0.000000804 23 6 -0.000003326 0.000001341 -0.000002788 24 6 0.000001446 -0.000000140 -0.000000304 25 6 -0.000003136 -0.000003771 0.000004111 26 6 0.000001368 -0.000001178 -0.000000554 27 6 -0.000000069 0.000001243 -0.000005329 28 6 0.000000980 -0.000001312 0.000000500 29 6 -0.000001470 0.000000599 -0.000001993 30 6 0.000000911 0.000001558 -0.000003740 31 6 -0.000004662 -0.000002069 -0.000000857 32 1 0.000000684 -0.000000740 -0.000001174 33 1 0.000000247 -0.000001143 0.000000451 34 1 0.000001048 -0.000000524 0.000000711 35 1 -0.000000460 0.000000733 -0.000001227 36 1 0.000000115 0.000000922 -0.000000203 37 1 -0.000000563 0.000000970 -0.000001055 38 1 -0.000001334 0.000000690 0.000000331 39 1 -0.000000835 0.000001267 0.000001112 40 1 -0.000000661 -0.000000446 0.000001032 41 1 -0.000001278 0.000001751 0.000001249 42 1 0.000001610 0.000000047 0.000002419 43 1 0.000001060 -0.000002418 -0.000001554 44 1 0.000000545 0.000000104 0.000003166 45 1 0.000000646 -0.000000879 -0.000002999 46 1 0.000000132 0.000000623 -0.000000357 47 1 0.000000398 -0.000000802 -0.000002696 48 1 -0.000001028 0.000001187 -0.000001715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003461 RMS 0.000000850 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= -1.63D-09 DEPred=-1.50D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.13D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00285 0.00377 0.00576 0.00691 Eigenvalues --- 0.00999 0.01014 0.01338 0.01380 0.01514 Eigenvalues --- 0.01816 0.01817 0.01874 0.02047 0.02055 Eigenvalues --- 0.02061 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02178 0.02182 0.02197 0.02201 0.02202 Eigenvalues --- 0.02223 0.02237 0.02244 0.02252 0.02264 Eigenvalues --- 0.02426 0.02483 0.02510 0.02737 0.03115 Eigenvalues --- 0.03995 0.04865 0.05015 0.05227 0.05635 Eigenvalues --- 0.05666 0.05693 0.05898 0.06591 0.06694 Eigenvalues --- 0.07276 0.07958 0.08461 0.09183 0.12809 Eigenvalues --- 0.14795 0.15616 0.15932 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16058 0.16126 0.16349 0.16506 0.17026 Eigenvalues --- 0.17473 0.19222 0.20555 0.21924 0.22189 Eigenvalues --- 0.22635 0.22734 0.23484 0.23829 0.24272 Eigenvalues --- 0.24473 0.24782 0.24948 0.24986 0.25123 Eigenvalues --- 0.25147 0.25233 0.25829 0.25938 0.27315 Eigenvalues --- 0.27557 0.28715 0.29501 0.30407 0.31732 Eigenvalues --- 0.32492 0.33023 0.34230 0.34424 0.34453 Eigenvalues --- 0.34524 0.34646 0.34703 0.34852 0.35341 Eigenvalues --- 0.35344 0.35388 0.35433 0.35478 0.35525 Eigenvalues --- 0.35609 0.35889 0.35913 0.36078 0.36226 Eigenvalues --- 0.37133 0.41419 0.41578 0.42249 0.42785 Eigenvalues --- 0.43230 0.43861 0.44789 0.45298 0.46139 Eigenvalues --- 0.46519 0.46749 0.47399 0.47523 0.48134 Eigenvalues --- 0.48575 0.49073 0.49336 0.50684 0.52195 Eigenvalues --- 0.52845 0.53729 0.56014 0.56835 0.61115 Eigenvalues --- 0.63270 0.66846 1.27257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.23082248D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48490 -0.48490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009346 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 3.30677 -0.00000 -0.00001 -0.00001 -0.00002 3.30676 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 -0.00000 0.00001 -0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00001 0.00000 0.00001 2.66147 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 0.00000 2.55243 R8 2.72954 -0.00000 0.00000 -0.00000 0.00000 2.72954 R9 2.53454 0.00000 -0.00000 0.00000 0.00000 2.53454 R10 2.45091 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50094 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3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D119 3.13376 0.00000 0.00001 0.00000 0.00001 3.13377 D120 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000537 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-7.368524D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756843 -1.645279 2.625600 2 9 0 -3.560372 -0.997050 1.758474 3 9 0 -6.956582 -0.901304 -1.468875 4 8 0 -0.770052 0.266204 -1.211839 5 7 0 -2.127323 1.985357 0.758341 6 7 0 1.553428 -1.072903 0.258524 7 7 0 -1.847014 2.694226 -0.356688 8 7 0 -3.714864 3.486064 0.629518 9 7 0 8.604694 0.948358 -1.738014 10 6 0 -1.495742 -0.219816 -0.106980 11 6 0 -0.875018 -1.587855 0.300846 12 6 0 -1.371121 0.792256 1.059981 13 6 0 -2.971521 -0.418744 -0.465828 14 6 0 -0.802881 -2.540173 -0.894071 15 6 0 0.486413 -1.413671 0.912347 16 6 0 -3.933705 -0.792096 0.472946 17 6 0 -3.419149 -0.218041 -1.772630 18 6 0 2.652014 -0.969322 1.079852 19 6 0 -5.274936 -0.960535 0.168050 20 6 0 -4.754802 -0.376501 -2.130752 21 6 0 -3.248108 2.459491 1.322179 22 6 0 2.407029 -1.242560 2.403197 23 6 0 -5.662780 -0.745273 -1.147992 24 6 0 3.938410 -0.572850 0.494693 25 6 0 -2.827617 3.582752 -0.387929 26 6 0 5.135965 -0.650189 1.222175 27 6 0 3.975421 -0.100706 -0.826380 28 6 0 6.337595 -0.258601 0.653747 29 6 0 5.171915 0.292067 -1.406163 30 6 0 6.360723 0.216376 -0.666363 31 6 0 7.597548 0.619682 -1.257377 32 1 0 -1.535717 -2.012724 1.063726 33 1 0 -0.318945 1.059788 1.182426 34 1 0 -1.749400 0.384417 1.996018 35 1 0 -0.130830 -2.138489 -1.653773 36 1 0 -1.793516 -2.675511 -1.336162 37 1 0 -0.428005 -3.516550 -0.576192 38 1 0 -0.979065 1.217207 -1.286430 39 1 0 -2.687032 0.064146 -2.521131 40 1 0 -5.989054 -1.246821 0.931443 41 1 0 -5.092986 -0.218769 -3.149125 42 1 0 -3.672622 2.036902 2.221785 43 1 0 3.089903 -1.218736 3.241050 44 1 0 -2.894138 4.325786 -1.170468 45 1 0 5.135250 -1.030944 2.238609 46 1 0 3.048483 -0.044918 -1.387139 47 1 0 7.260704 -0.322638 1.220805 48 1 0 5.194156 0.659309 -2.427253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764426 4.686064 0.000000 4 O 4.550947 4.266669 6.300976 0.000000 5 N 4.998659 3.456682 6.051036 2.946062 0.000000 6 N 2.562267 5.329780 8.685253 3.058388 4.811517 7 N 5.874132 4.586396 6.346060 2.790416 1.350688 8 N 7.093038 4.625659 5.844739 4.736034 2.188379 9 N 9.346488 12.806204 15.673130 9.414248 11.067219 10 C 3.817471 2.889068 5.669212 1.408387 2.451625 11 C 2.840907 3.112050 6.370925 2.395156 3.813845 12 C 3.594575 2.912444 6.360868 2.408150 1.444409 13 C 4.996200 2.372489 4.137594 2.423252 2.826829 14 C 3.952425 4.125649 6.394086 2.824501 4.996502 15 C 1.749861 4.155234 7.831405 2.985440 4.290539 16 C 5.230973 1.354240 3.594493 3.737272 3.325463 17 C 6.230598 3.618770 3.615598 2.750763 3.595774 18 C 2.537307 6.249403 9.941114 4.299873 5.628104 19 C 6.549106 2.338913 2.347545 4.868569 4.351344 20 C 7.389921 4.115560 2.358248 4.139530 4.563867 21 C 5.881129 3.497934 5.730420 4.168035 1.341221 22 C 1.713114 6.007147 10.138374 5.043680 5.803908 23 C 7.500771 3.595978 1.342102 4.996593 4.856943 24 C 3.976586 7.616352 11.075394 5.077980 6.588403 25 C 7.018691 5.110633 6.190602 3.988971 2.087108 26 C 4.704946 8.719760 12.390905 6.453313 7.740582 27 C 4.965996 8.017049 10.980093 4.775219 6.641271 28 C 6.079135 9.986765 13.477898 7.367122 8.757918 29 C 6.285005 9.377078 12.187228 5.945200 7.799435 30 C 6.760640 10.284958 13.388198 7.151782 8.786695 31 C 8.185524 11.670834 14.634918 8.375187 10.025034 32 H 2.798267 2.369282 6.085648 3.310280 4.053135 33 H 3.249225 3.881915 7.411714 2.562378 2.075273 34 H 3.285924 2.290087 6.385398 3.356106 2.058562 35 H 4.398211 4.970721 6.939431 2.527144 5.177874 36 H 4.822994 3.939008 5.461014 3.117149 5.120747 37 H 3.893198 4.648684 7.089338 3.851009 5.910976 38 H 5.148901 4.564813 6.344453 0.976554 2.467719 39 H 6.424271 4.494873 4.502043 2.330211 3.841778 40 H 6.966783 2.577764 2.610942 5.841309 5.038840 41 H 8.342834 5.199919 2.600401 4.761936 5.377882 42 H 5.774226 3.071176 5.747905 4.832190 2.128914 43 H 2.450283 6.817135 11.100272 6.077214 6.606777 44 H 7.961999 6.111887 6.626837 4.581884 3.128245 45 H 4.438199 8.708933 12.648108 6.961377 8.002139 46 H 4.890281 7.380948 10.041982 3.835197 5.959368 47 H 6.784028 10.855395 14.481038 8.411750 9.678624 48 H 7.108600 9.844064 12.287979 6.099470 8.093854 6 7 8 9 10 6 N 0.000000 7 N 5.112020 0.000000 8 N 6.976870 2.255765 0.000000 9 N 7.602106 10.686174 12.799089 0.000000 10 C 3.187285 2.945741 4.381835 10.297752 0.000000 11 C 2.482804 4.439972 5.823865 10.022688 1.556648 12 C 3.560076 2.418867 3.596530 10.361951 1.549716 13 C 4.629014 3.311648 4.123089 11.725876 1.531753 14 C 3.005586 5.364506 6.864146 10.068990 2.546296 15 C 1.296969 4.891845 6.460504 8.860591 2.528488 16 C 5.498496 4.146928 4.286613 12.850252 2.570502 17 C 5.439016 3.599695 4.424721 12.080335 2.544384 18 C 1.375573 5.977163 7.783983 6.859465 4.378836 19 C 6.829888 5.038182 4.734873 14.139345 3.860909 20 C 6.781400 4.586055 4.860038 13.430772 3.839489 21 C 6.055073 2.199263 1.323439 12.334391 3.505991 22 C 2.314528 6.419668 7.936208 7.769221 4.751696 23 C 7.359299 5.197729 4.985793 14.379754 4.327125 24 C 2.448259 6.698490 8.664039 5.391962 5.478746 25 C 6.425463 1.323645 1.353424 11.809339 4.038855 26 C 3.733883 7.901893 9.787595 4.832199 6.777272 27 C 2.826346 6.475570 8.609590 4.833402 5.519542 28 C 4.869040 8.759452 10.727304 3.509559 7.870285 29 C 4.210437 7.492472 9.660252 3.510671 6.812309 30 C 5.062385 8.579195 10.671815 2.592226 7.888423 31 C 6.457104 9.711577 11.821472 1.163350 9.204134 32 H 3.327826 4.926445 5.930757 10.929120 2.141651 33 H 2.984585 2.715741 4.210082 9.390033 2.164441 34 H 4.006412 3.298480 3.917982 11.021265 2.202736 35 H 2.762079 5.289882 7.049419 9.265263 2.817242 36 H 4.038986 5.458599 6.746886 11.018924 2.762244 37 H 3.254879 6.374598 7.829034 10.142726 3.496952 38 H 3.747667 1.949189 4.037717 9.598159 1.929531 39 H 5.196236 3.508242 4.763670 11.353334 2.707015 40 H 7.574438 5.860685 5.259591 14.997410 4.724714 41 H 7.517741 5.178762 5.468377 13.819546 4.711137 42 H 6.390374 3.226987 2.153409 12.945943 3.905731 43 H 3.358197 7.254526 8.675258 7.739528 5.765006 44 H 7.139237 2.102545 2.149110 11.998011 4.873296 45 H 4.092914 8.328533 10.065637 5.636329 7.080238 46 H 2.449520 5.703563 7.891616 5.655192 4.724339 47 H 5.836256 9.723192 11.632666 3.489463 8.857140 48 H 4.844466 7.616180 9.833872 3.491471 7.135212 11 12 13 14 15 11 C 0.000000 12 C 2.547025 0.000000 13 C 2.519907 2.521090 0.000000 14 C 1.529686 3.904651 3.063797 0.000000 15 C 1.502587 2.887618 3.853122 2.488861 0.000000 16 C 3.165189 3.069465 1.395166 3.837521 4.485183 17 C 3.556445 3.638517 1.395846 3.606803 4.887949 18 C 3.664613 4.391943 5.858020 4.277879 2.217055 19 C 4.446397 4.371223 2.449707 4.860313 5.826873 20 C 4.736325 4.795422 2.440052 4.672102 6.148700 21 C 4.801634 2.524183 3.399663 5.990621 5.395923 22 C 3.912920 4.496568 6.151323 4.781140 2.437351 23 C 5.072646 5.065321 2.795504 5.186980 6.519534 24 C 4.923099 5.511278 6.978072 5.317788 3.577388 25 C 5.569761 3.464779 4.004841 6.468844 6.134961 26 C 6.153047 6.667018 8.284579 6.581826 4.721995 27 C 5.197019 5.739447 6.963558 5.365422 4.113420 28 C 7.342564 7.790612 9.377565 7.654261 5.969707 29 C 6.558459 7.010234 8.228307 6.631894 5.498997 30 C 7.519754 7.943130 9.355980 7.679039 6.297373 31 C 8.893011 9.264823 10.649417 8.982421 7.707819 32 H 1.094998 2.809807 2.634737 2.155973 2.114423 33 H 2.845420 1.092539 3.455279 4.183988 2.615252 34 H 2.743722 1.088849 2.863448 4.219211 3.066973 35 H 2.162764 4.182350 3.526791 1.090940 2.737028 36 H 2.169430 4.236192 2.690385 1.093215 3.441817 37 H 2.165382 4.704502 4.009744 1.093110 2.733863 38 H 3.224693 2.416596 2.705476 3.781917 3.728775 39 H 3.738457 3.884087 2.130349 3.602753 4.903414 40 H 5.164042 5.049719 3.426892 5.648155 6.477644 41 H 5.618537 5.708855 3.426469 5.373936 7.003787 42 H 4.965427 2.862838 3.707425 6.236472 5.560454 43 H 4.949914 5.357414 7.149950 5.830883 3.498431 44 H 6.419717 4.447507 4.797194 7.182698 6.979084 45 H 6.339432 6.859015 8.567876 6.881341 4.849447 46 H 4.541344 5.120758 6.101557 4.615454 3.704770 47 H 8.284749 8.705013 10.370746 8.626214 6.868516 48 H 7.023328 7.435142 8.466856 6.967911 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.615999 6.749822 0.000000 19 C 1.385726 2.785944 7.979223 0.000000 20 C 2.761552 1.391880 8.094464 2.428195 0.000000 21 C 3.429877 4.095885 6.828390 4.139641 4.715476 22 C 6.643320 7.240962 1.373287 8.005499 8.520481 23 C 2.370513 2.387891 8.610998 1.388786 1.387888 24 C 7.875198 7.707161 1.467793 9.227283 9.083142 25 C 4.593890 4.088194 7.273384 5.190370 4.735732 26 C 9.101670 9.074447 2.508409 10.468733 10.447216 27 C 8.044908 7.455792 2.477826 9.343303 8.831435 28 C 10.286735 10.054005 3.777592 11.643861 11.437160 29 C 9.360490 8.613994 3.757829 10.638791 9.975557 30 C 10.406262 9.851825 4.267279 11.724758 11.227237 31 C 11.745507 11.060510 5.696129 13.047214 12.423193 32 H 2.754869 3.848782 4.315789 3.986364 4.821248 33 H 4.123024 4.469504 3.599223 5.447248 5.719870 34 H 2.911206 4.165781 4.695148 4.192824 5.161558 35 H 4.560435 3.809893 4.072331 5.582870 4.971240 36 H 3.376468 2.978648 5.339564 4.162221 3.832236 37 H 4.562157 4.610701 4.326358 5.529905 5.567561 38 H 3.982788 2.872340 4.854373 5.031161 4.184373 39 H 3.354377 1.084379 6.522312 3.870260 2.149939 40 H 2.154404 3.869730 8.646797 1.083832 3.414363 41 H 3.846042 2.167134 8.856218 3.403965 1.084588 42 H 3.336139 4.593949 7.095239 3.971129 5.093153 43 H 7.561448 8.276844 2.219174 8.915186 9.544895 44 H 5.474872 4.613524 7.991365 5.950212 5.147400 45 H 9.242324 9.483069 2.740980 10.614337 10.832024 46 H 7.264237 6.481423 2.664161 8.516823 7.845647 47 H 11.229179 11.091928 4.655973 12.595931 12.474303 48 H 9.686876 8.682586 4.627603 10.906942 10.007127 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711996 8.830632 0.000000 24 C 7.843843 2.536933 9.742227 0.000000 25 C 2.088779 7.646930 5.229498 7.989191 0.000000 26 C 8.942751 3.031964 11.056203 1.403335 9.161270 27 C 7.959289 3.767473 9.665082 1.403397 7.748640 28 C 9.986017 4.413400 12.144633 2.424900 9.992107 29 C 9.112539 4.950849 10.887302 2.425463 8.709645 30 C 10.065560 5.213673 12.071510 2.799737 9.789566 31 C 11.298993 6.618854 13.330842 4.228613 10.872892 32 H 4.795810 4.234688 4.850853 5.688858 5.923315 33 H 3.249414 3.771210 6.102922 4.611243 3.889061 34 H 2.646907 4.482048 5.145439 5.959994 4.132203 35 H 6.301994 4.868514 5.727070 4.860643 6.450396 36 H 5.962454 5.803510 4.328097 6.374025 6.413607 37 H 6.875308 4.699490 5.950613 5.373802 7.496243 38 H 3.673780 5.579376 5.080125 5.527954 3.133727 39 H 4.563279 7.204579 3.375758 7.307356 4.117147 40 H 4.626253 8.524101 2.163806 9.959897 5.921166 41 H 5.528943 9.387580 2.146254 9.745199 5.216096 42 H 1.080781 6.910133 4.801731 8.229306 3.148698 43 H 7.575078 1.081149 9.802924 2.946118 8.440428 44 H 3.133949 8.478204 5.777675 8.570480 1.081153 45 H 9.127084 2.741361 11.320252 2.164143 9.570378 46 H 7.297912 4.026469 8.742642 2.147551 6.977605 47 H 10.871322 5.079612 13.145579 3.409909 10.936833 48 H 9.411201 5.892234 11.021906 3.410701 8.778052 26 27 28 29 30 26 C 0.000000 27 C 2.417721 0.000000 28 C 1.385773 2.792055 0.000000 29 C 2.792365 1.386369 2.430077 0.000000 30 C 2.411959 2.411600 1.403149 1.402247 0.000000 31 C 3.717545 3.718134 2.451786 2.452175 1.428877 32 H 6.811237 6.131961 8.076761 7.510309 8.385455 33 H 5.716787 4.880945 6.806407 6.118802 6.981929 34 H 7.005533 6.401160 8.222813 7.712844 8.537600 35 H 6.182657 4.658158 7.120334 5.838495 6.975717 36 H 7.659290 6.337991 8.712988 7.571568 8.677745 37 H 6.512136 5.578597 7.609227 6.823014 7.747883 38 H 6.868324 5.147376 7.712057 6.221317 7.433616 39 H 8.701834 6.876601 9.572247 7.940917 9.237165 40 H 11.144800 10.183039 12.369316 11.506512 12.538379 41 H 11.132198 9.361896 12.046643 10.424350 11.727784 42 H 9.263417 8.506071 10.389058 9.717628 10.598289 43 H 2.930098 4.310235 4.261866 5.311675 5.293930 44 H 9.745134 8.179430 10.467534 9.021511 10.138730 45 H 1.085409 3.406567 2.133996 3.877637 3.390642 46 H 3.395947 1.084794 3.876743 2.150090 3.399813 47 H 2.149838 3.877280 1.085258 3.412018 2.159145 48 H 3.877692 2.150751 3.412121 1.085350 2.158194 31 32 33 34 35 31 C 0.000000 32 H 9.784355 0.000000 33 H 8.295613 3.306804 0.000000 34 H 9.899766 2.580914 1.778837 0.000000 35 H 8.215380 3.061752 4.278830 4.722902 0.000000 36 H 9.952717 2.503040 4.740264 4.524216 1.775892 37 H 9.054387 2.485528 4.903825 4.855913 1.774414 38 H 8.597452 4.033057 2.560427 3.472955 3.480681 39 H 10.376815 4.300014 4.507269 4.624540 3.483975 40 H 13.887783 4.520655 6.126465 4.665718 6.465076 41 H 12.858125 5.798323 6.571796 6.165704 5.526698 42 H 11.879807 4.723022 3.644471 2.545675 6.708064 43 H 6.628310 5.173733 4.588012 5.247767 5.931135 44 H 11.127365 6.856649 4.778543 5.183768 7.046723 45 H 4.583601 6.844416 5.935902 7.032816 6.641453 46 H 4.599187 5.558226 4.377512 5.886405 3.816040 47 H 2.672605 8.958687 7.704781 9.070989 8.136049 48 H 2.673289 8.038524 6.601852 8.237345 6.064768 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977318 4.818356 0.000000 39 H 3.115805 4.659117 2.402330 0.000000 40 H 4.978527 6.192730 6.007527 4.954014 0.000000 41 H 4.495433 6.265572 4.738777 2.502605 4.302426 42 H 6.196520 7.014060 4.498302 5.230526 4.220625 43 H 6.849879 5.676880 6.556554 8.259631 9.368166 44 H 7.089216 8.242403 3.652973 4.475350 6.711966 45 H 7.968148 6.712015 7.407087 9.221846 11.202920 46 H 5.510677 4.979541 4.221878 5.847561 9.407310 47 H 9.698092 8.517424 8.749351 10.635278 13.285102 48 H 7.819147 7.243819 6.302491 7.904186 11.831245 41 42 43 44 45 41 H 0.000000 42 H 5.996012 0.000000 43 H 10.430434 7.574287 0.000000 44 H 5.422453 4.165622 9.274264 0.000000 45 H 11.588965 9.326874 2.285519 10.236573 0.000000 46 H 8.331767 7.907690 4.774903 7.380024 4.298010 47 H 13.104226 11.229737 4.720165 11.421333 2.460727 48 H 10.349754 10.105992 6.331240 8.969006 4.962932 46 47 48 46 H 0.000000 47 H 4.961986 0.000000 48 H 2.486299 4.306178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865476 0.0629299 0.0602582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0561262518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0018300997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000002 0.000000 0.000006 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3534. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3337 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2809 2622. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 0.000001448 -0.000003319 -0.000001086 2 9 0.000000702 -0.000000964 0.000001194 3 9 0.000002383 0.000001129 0.000002863 4 8 -0.000001727 0.000000725 0.000002296 5 7 0.000004968 -0.000002524 0.000000953 6 7 0.000001543 -0.000001155 -0.000003245 7 7 -0.000001235 -0.000000614 0.000001695 8 7 -0.000002863 -0.000002951 0.000002241 9 7 0.000001311 0.000001462 -0.000003237 10 6 0.000002016 0.000001285 -0.000002047 11 6 -0.000001231 -0.000001133 0.000000741 12 6 -0.000001892 0.000000057 0.000001769 13 6 0.000000644 0.000000147 0.000002168 14 6 0.000000111 0.000000570 -0.000002037 15 6 -0.000000995 0.000000936 0.000000688 16 6 -0.000002046 -0.000000085 -0.000000246 17 6 -0.000001402 0.000000697 0.000000379 18 6 -0.000000606 -0.000002026 -0.000001955 19 6 0.000003728 -0.000000089 0.000004117 20 6 0.000000986 0.000001773 0.000001623 21 6 -0.000001693 0.000002960 0.000003182 22 6 0.000000774 0.000000759 -0.000001222 23 6 -0.000005420 0.000000462 -0.000000937 24 6 0.000000682 -0.000000021 -0.000000619 25 6 0.000001793 0.000002485 0.000004581 26 6 0.000000436 -0.000001404 -0.000000851 27 6 0.000000246 0.000000886 -0.000003496 28 6 0.000001722 -0.000000733 -0.000000976 29 6 -0.000001730 0.000000823 -0.000002552 30 6 0.000000237 0.000000652 -0.000002637 31 6 -0.000003490 -0.000000930 -0.000000816 32 1 0.000000792 -0.000000616 -0.000001487 33 1 0.000000269 -0.000000878 0.000000366 34 1 0.000001628 -0.000000445 0.000001220 35 1 -0.000000533 0.000000675 -0.000001277 36 1 -0.000000255 0.000001010 -0.000000357 37 1 -0.000000474 0.000000658 -0.000001112 38 1 -0.000000939 -0.000000157 0.000000824 39 1 -0.000000854 0.000001428 0.000000747 40 1 -0.000000499 -0.000000374 0.000001017 41 1 -0.000001266 0.000001718 0.000001374 42 1 0.000001894 -0.000001157 0.000002196 43 1 0.000000760 -0.000001903 -0.000001399 44 1 0.000000032 0.000000365 0.000003103 45 1 0.000000803 -0.000000982 -0.000002943 46 1 -0.000000296 0.000000524 -0.000000591 47 1 0.000000301 -0.000000810 -0.000002823 48 1 -0.000000762 0.000001081 -0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003038 RMS 0.000000629 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= -6.40D-10 DEPred=-7.37D-10 R= 8.69D-01 Trust test= 8.69D-01 RLast= 4.37D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00288 0.00376 0.00574 0.00684 Eigenvalues --- 0.00892 0.01023 0.01242 0.01374 0.01514 Eigenvalues --- 0.01812 0.01840 0.01868 0.02047 0.02059 Eigenvalues --- 0.02092 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02177 0.02181 0.02197 0.02201 0.02201 Eigenvalues --- 0.02223 0.02238 0.02244 0.02253 0.02265 Eigenvalues --- 0.02432 0.02480 0.02511 0.02766 0.03924 Eigenvalues --- 0.04435 0.04891 0.05263 0.05483 0.05637 Eigenvalues --- 0.05657 0.05696 0.05911 0.06601 0.06702 Eigenvalues --- 0.07383 0.07955 0.08457 0.09201 0.12802 Eigenvalues --- 0.14882 0.15690 0.15930 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16061 0.16134 0.16399 0.16538 0.17015 Eigenvalues --- 0.17479 0.19346 0.20575 0.21986 0.22244 Eigenvalues --- 0.22673 0.22750 0.23458 0.23898 0.24203 Eigenvalues --- 0.24497 0.24806 0.24862 0.24971 0.25009 Eigenvalues --- 0.25187 0.25290 0.25884 0.26283 0.27447 Eigenvalues --- 0.27739 0.28751 0.29520 0.30844 0.31759 Eigenvalues --- 0.32541 0.33084 0.34233 0.34377 0.34453 Eigenvalues --- 0.34469 0.34597 0.34692 0.34833 0.35341 Eigenvalues --- 0.35344 0.35402 0.35429 0.35490 0.35508 Eigenvalues --- 0.35570 0.35889 0.35923 0.36044 0.36181 Eigenvalues --- 0.36909 0.41290 0.41555 0.42280 0.42816 Eigenvalues --- 0.43772 0.44306 0.44959 0.45536 0.46125 Eigenvalues --- 0.46539 0.46775 0.47394 0.47489 0.48321 Eigenvalues --- 0.48360 0.48934 0.49238 0.49594 0.52086 Eigenvalues --- 0.52968 0.53823 0.56076 0.57255 0.60849 Eigenvalues --- 0.63358 0.65601 1.26860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.64965993D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15536674D-03 Quartic linear search produced a step of -0.14902. Iteration 1 RMS(Cart)= 0.00006670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00001 -0.00001 3.30675 R2 3.23732 -0.00000 -0.00000 0.00000 0.00000 3.23732 R3 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66147 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72954 -0.00000 -0.00000 -0.00000 -0.00000 2.72954 R9 2.53454 0.00000 -0.00000 0.00000 0.00000 2.53454 R10 2.45092 0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59945 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50094 -0.00000 0.00000 -0.00000 -0.00000 2.50094 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92854 0.00000 -0.00000 0.00000 0.00000 2.92854 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06588 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 -0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 -0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 -0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 -0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61986 -0.00000 0.00000 -0.00000 -0.00000 2.61986 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R50 2.05101 -0.00000 -0.00000 0.00000 0.00000 2.05102 R51 2.70019 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26751 -0.00000 0.00000 -0.00001 -0.00001 2.26751 A6 1.95608 -0.00000 -0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79059 A8 1.79022 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92260 0.00000 0.00000 0.00001 0.00001 1.92261 A13 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A14 1.91633 0.00000 0.00000 -0.00000 -0.00000 1.91633 A15 1.94043 -0.00000 -0.00000 0.00000 0.00000 1.94044 A16 1.94555 0.00000 -0.00000 0.00001 0.00001 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90828 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91781 -0.00000 -0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 -0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 0.00000 1.88287 A24 1.89838 -0.00000 -0.00000 -0.00000 -0.00000 1.89838 A25 1.95496 0.00000 0.00000 0.00000 0.00000 1.95497 A26 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A27 2.14310 0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 -0.00000 0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92313 -0.00000 0.00000 -0.00001 -0.00000 1.92312 A33 1.89885 0.00000 -0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 -0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 -0.00000 0.00001 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00001 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04574 -0.00000 -0.00000 0.00000 0.00000 2.04575 A41 2.15554 0.00000 0.00000 -0.00000 -0.00000 2.15554 A42 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 -0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 -0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20714 A48 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A49 2.11164 0.00000 -0.00000 0.00000 0.00000 2.11164 A50 2.12279 -0.00000 0.00000 -0.00001 -0.00001 2.12279 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 -0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A55 2.14114 -0.00000 -0.00000 -0.00000 -0.00000 2.14114 A56 2.21481 0.00000 0.00000 -0.00000 -0.00000 2.21481 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A59 2.25199 0.00000 -0.00000 0.00001 0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08548 0.00000 -0.00000 0.00000 0.00000 2.08549 A62 2.12880 -0.00000 -0.00000 0.00000 -0.00000 2.12880 A63 2.12510 -0.00000 -0.00000 -0.00000 -0.00000 2.12510 A64 2.08205 -0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 -0.00000 0.00001 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00001 -0.00001 2.12234 A68 2.15662 0.00000 -0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 -0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 -0.00000 0.00000 0.00000 2.09928 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 -0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 -0.00000 -0.00000 -0.00000 2.08949 A79 2.10248 0.00000 0.00000 -0.00000 0.00000 2.10248 A80 2.09121 0.00000 -0.00000 0.00000 0.00000 2.09121 A81 2.09515 0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14111 -0.00000 0.00000 -0.00001 -0.00000 3.14110 D1 0.00517 0.00000 0.00001 0.00002 0.00003 0.00520 D2 -3.12441 0.00000 0.00001 -0.00000 0.00000 -3.12440 D3 -0.00450 -0.00000 -0.00001 -0.00002 -0.00003 -0.00452 D4 3.12567 -0.00000 -0.00001 0.00000 -0.00000 3.12567 D5 -2.84969 -0.00000 0.00000 -0.00004 -0.00004 -2.84973 D6 -0.76538 -0.00000 0.00000 -0.00003 -0.00003 -0.76541 D7 1.34570 -0.00000 0.00000 -0.00004 -0.00004 1.34567 D8 3.00500 -0.00000 0.00001 -0.00004 -0.00003 3.00497 D9 0.01390 0.00000 0.00000 0.00000 0.00000 0.01390 D10 -1.01380 0.00000 -0.00000 0.00001 0.00001 -1.01378 D11 1.06480 -0.00000 -0.00000 0.00001 0.00001 1.06481 D12 3.13356 -0.00000 -0.00000 0.00001 0.00001 3.13357 D13 1.94256 -0.00000 0.00001 -0.00004 -0.00003 1.94253 D14 -2.26203 -0.00000 0.00001 -0.00004 -0.00003 -2.26206 D15 -0.19327 -0.00000 0.00001 -0.00004 -0.00003 -0.19330 D16 -0.02125 0.00000 0.00000 0.00001 0.00002 -0.02123 D17 3.12798 -0.00000 -0.00000 0.00001 0.00000 3.12798 D18 -2.99242 0.00000 -0.00001 0.00006 0.00005 -2.99237 D19 0.15680 0.00000 -0.00001 0.00005 0.00004 0.15685 D20 -0.00427 -0.00000 -0.00000 -0.00002 -0.00002 -0.00429 D21 3.12486 -0.00000 -0.00000 0.00001 0.00000 3.12486 D22 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00069 D23 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12715 D24 -0.00247 -0.00000 -0.00001 -0.00002 -0.00002 -0.00249 D25 3.13185 0.00000 0.00000 0.00001 0.00001 3.13186 D26 0.01822 -0.00000 -0.00001 -0.00002 -0.00003 0.01819 D27 -3.13141 -0.00000 0.00000 -0.00002 -0.00002 -3.13143 D28 -0.00971 0.00000 0.00001 0.00003 0.00003 -0.00968 D29 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D30 -0.92907 0.00000 -0.00000 0.00001 0.00001 -0.92906 D31 1.22730 0.00000 -0.00000 0.00001 0.00001 1.22731 D32 -3.00568 0.00000 -0.00000 0.00002 0.00001 -3.00566 D33 -2.99936 0.00000 -0.00000 0.00001 0.00001 -2.99935 D34 -0.84298 -0.00000 -0.00000 0.00001 0.00001 -0.84298 D35 1.20722 0.00000 -0.00000 0.00001 0.00001 1.20723 D36 1.17627 -0.00000 -0.00000 0.00001 0.00001 1.17627 D37 -2.95055 -0.00000 -0.00001 0.00001 0.00001 -2.95054 D38 -0.90034 -0.00000 -0.00000 0.00001 0.00001 -0.90033 D39 1.23963 -0.00000 -0.00000 0.00002 0.00002 1.23965 D40 -0.84129 -0.00000 -0.00000 0.00002 0.00002 -0.84127 D41 -2.95106 -0.00000 -0.00000 0.00002 0.00002 -2.95104 D42 -2.98661 0.00000 -0.00000 0.00002 0.00002 -2.98658 D43 1.21566 0.00000 -0.00000 0.00002 0.00002 1.21569 D44 -0.89411 0.00000 -0.00000 0.00002 0.00002 -0.89408 D45 -0.88368 0.00000 -0.00000 0.00003 0.00002 -0.88366 D46 -2.96460 0.00000 -0.00000 0.00003 0.00003 -2.96457 D47 1.20882 0.00000 -0.00000 0.00003 0.00002 1.20884 D48 -3.05213 0.00000 0.00000 0.00001 0.00001 -3.05212 D49 0.07972 0.00000 0.00000 0.00001 0.00001 0.07973 D50 1.16107 0.00000 0.00000 0.00001 0.00001 1.16108 D51 -1.99027 0.00000 0.00000 0.00001 0.00001 -1.99026 D52 -0.95031 -0.00000 0.00000 0.00000 0.00000 -0.95030 D53 2.18154 -0.00000 0.00000 -0.00000 0.00000 2.18154 D54 1.11606 0.00000 -0.00000 0.00002 0.00002 1.11608 D55 -0.98204 0.00000 -0.00000 0.00001 0.00001 -0.98203 D56 -3.07524 0.00000 -0.00000 0.00002 0.00002 -3.07522 D57 -1.05169 -0.00000 -0.00000 0.00001 0.00001 -1.05168 D58 3.13339 -0.00000 0.00000 0.00001 0.00001 3.13340 D59 1.04020 -0.00000 -0.00000 0.00001 0.00001 1.04021 D60 -3.12113 0.00000 -0.00000 0.00002 0.00002 -3.12111 D61 1.06395 -0.00000 -0.00000 0.00002 0.00001 1.06397 D62 -1.02924 0.00000 -0.00000 0.00002 0.00002 -1.02922 D63 1.88215 0.00000 -0.00000 -0.00000 -0.00000 1.88215 D64 -1.24604 -0.00000 -0.00000 -0.00003 -0.00004 -1.24607 D65 -2.23622 0.00000 -0.00000 0.00000 -0.00000 -2.23622 D66 0.91877 -0.00000 -0.00000 -0.00003 -0.00003 0.91874 D67 -0.15202 -0.00000 -0.00000 -0.00001 -0.00001 -0.15203 D68 3.00297 -0.00000 -0.00000 -0.00004 -0.00004 3.00293 D69 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D70 3.12762 0.00000 0.00000 -0.00000 -0.00000 3.12761 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.12992 0.00000 -0.00000 0.00000 0.00000 -3.12992 D74 0.01844 -0.00000 -0.00000 0.00000 0.00000 0.01844 D75 0.00251 0.00000 -0.00000 0.00000 0.00000 0.00252 D76 -3.13232 0.00000 -0.00000 0.00000 0.00000 -3.13231 D77 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13605 -0.00000 -0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D82 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D83 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00321 0.00000 0.00001 0.00001 0.00002 0.00323 D86 -3.12576 -0.00000 0.00000 -0.00001 -0.00001 -3.12577 D87 3.12982 0.00000 0.00000 0.00002 0.00002 3.12984 D88 0.00085 -0.00000 0.00000 -0.00001 -0.00001 0.00084 D89 -2.96342 -0.00000 0.00003 -0.00010 -0.00007 -2.96349 D90 0.18052 -0.00000 0.00003 -0.00010 -0.00007 0.18045 D91 0.19371 0.00000 0.00003 -0.00010 -0.00007 0.19364 D92 -2.94554 0.00000 0.00003 -0.00010 -0.00007 -2.94561 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 -0.00000 0.00000 0.00000 0.00074 D95 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D96 3.13982 -0.00000 -0.00000 0.00000 0.00000 3.13982 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13093 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02391 -0.00000 0.00000 -0.00001 -0.00001 0.02390 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 -0.00000 0.00000 0.00000 3.13261 D106 -0.00548 0.00000 -0.00000 0.00001 0.00000 -0.00547 D107 -0.00671 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 -0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 -0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 0.00001 0.00001 3.12421 D112 -0.01094 0.00000 -0.00000 0.00001 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D118 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D119 3.13377 -0.00000 -0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 -0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.597592D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756854 -1.645277 2.625583 2 9 0 -3.560360 -0.997040 1.758474 3 9 0 -6.956575 -0.901290 -1.468869 4 8 0 -0.770059 0.266257 -1.211835 5 7 0 -2.127362 1.985362 0.758371 6 7 0 1.553447 -1.072895 0.258512 7 7 0 -1.847098 2.694240 -0.356664 8 7 0 -3.715000 3.485970 0.629542 9 7 0 8.604744 0.948271 -1.738008 10 6 0 -1.495738 -0.219784 -0.106979 11 6 0 -0.875003 -1.587824 0.300826 12 6 0 -1.371123 0.792281 1.059992 13 6 0 -2.971515 -0.418718 -0.465826 14 6 0 -0.802853 -2.540124 -0.894106 15 6 0 0.486425 -1.413645 0.912336 16 6 0 -3.933697 -0.792080 0.472949 17 6 0 -3.419146 -0.218010 -1.772626 18 6 0 2.652030 -0.969319 1.079843 19 6 0 -5.274926 -0.960523 0.168053 20 6 0 -4.754799 -0.376472 -2.130749 21 6 0 -3.248169 2.459440 1.322214 22 6 0 2.407038 -1.242544 2.403190 23 6 0 -5.662773 -0.745254 -1.147989 24 6 0 3.938435 -0.572863 0.494688 25 6 0 -2.827749 3.582715 -0.387897 26 6 0 5.135973 -0.650132 1.222205 27 6 0 3.975468 -0.100807 -0.826418 28 6 0 6.337610 -0.258565 0.653779 29 6 0 5.171969 0.291945 -1.406199 30 6 0 6.360760 0.216322 -0.666365 31 6 0 7.597592 0.619607 -1.257375 32 1 0 -1.535701 -2.012712 1.063694 33 1 0 -0.318952 1.059838 1.182419 34 1 0 -1.749375 0.384426 1.996033 35 1 0 -0.130791 -2.138432 -1.653794 36 1 0 -1.793483 -2.675453 -1.336209 37 1 0 -0.427985 -3.516505 -0.576232 38 1 0 -0.979109 1.217252 -1.286429 39 1 0 -2.687031 0.064185 -2.521127 40 1 0 -5.989046 -1.246817 0.931442 41 1 0 -5.092985 -0.218736 -3.149120 42 1 0 -3.672652 2.036835 2.221828 43 1 0 3.089908 -1.218729 3.241047 44 1 0 -2.894315 4.325737 -1.170443 45 1 0 5.135239 -1.030811 2.238667 46 1 0 3.048542 -0.045072 -1.387200 47 1 0 7.260706 -0.322545 1.220864 48 1 0 5.194228 0.659117 -2.427314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764419 4.686063 0.000000 4 O 4.550957 4.266666 6.300969 0.000000 5 N 4.998671 3.456648 6.051005 2.946066 0.000000 6 N 2.562266 5.329790 8.685261 3.058420 4.811564 7 N 5.874161 4.586352 6.345990 2.790418 1.350688 8 N 7.093049 4.625558 5.844586 4.736021 2.188382 9 N 9.346486 12.806225 15.673161 9.414295 11.067320 10 C 3.817472 2.889068 5.669210 1.408386 2.451622 11 C 2.840908 3.112058 6.370923 2.395156 3.813844 12 C 3.594586 2.912440 6.360864 2.408148 1.444408 13 C 4.996198 2.372489 4.137592 2.423248 2.826810 14 C 3.952423 4.125668 6.394093 2.824501 4.996501 15 C 1.749857 4.155235 7.831404 2.985453 4.290551 16 C 5.230970 1.354240 3.594492 3.737269 3.325432 17 C 6.230595 3.618771 3.615597 2.750757 3.595761 18 C 2.537306 6.249408 9.941119 4.299899 5.628150 19 C 6.549100 2.338912 2.347544 4.868563 4.351307 20 C 7.389917 4.115561 2.358248 4.139524 4.563847 21 C 5.881129 3.497863 5.730351 4.168032 1.341223 22 C 1.713114 6.007144 10.138370 5.043693 5.803929 23 C 7.500767 3.595980 1.342100 4.996587 4.856914 24 C 3.976587 7.616365 11.075408 5.078017 6.588469 25 C 7.018713 5.110556 6.190477 3.988966 2.087106 26 C 4.704941 8.719756 12.390911 6.453336 7.740608 27 C 4.966002 8.017083 10.980122 4.775282 6.641400 28 C 6.079130 9.986767 13.477911 7.367152 8.757962 29 C 6.285009 9.377112 12.187261 5.945262 7.799568 30 C 6.760639 10.284976 13.388222 7.151826 8.786785 31 C 8.185521 11.670852 14.634945 8.375232 10.025130 32 H 2.798270 2.369294 6.085639 3.310279 4.053132 33 H 3.249265 3.881922 7.411706 2.562366 2.075273 34 H 3.285911 2.290098 6.385416 3.356105 2.058561 35 H 4.398203 4.970744 6.939455 2.527157 5.177887 36 H 4.822995 3.939034 5.461023 3.117133 5.120735 37 H 3.893194 4.648691 7.089332 3.851012 5.910971 38 H 5.148930 4.564798 6.344415 0.976554 2.467729 39 H 6.424268 4.494873 4.502043 2.330206 3.841778 40 H 6.966782 2.577768 2.610937 5.841306 5.038803 41 H 8.342831 5.199921 2.600403 4.761930 5.377867 42 H 5.774209 3.071108 5.747867 4.832187 2.128915 43 H 2.450282 6.817128 11.100266 6.077227 6.606798 44 H 7.962026 6.111803 6.626675 4.581872 3.128242 45 H 4.438190 8.708913 12.648105 6.961386 8.002121 46 H 4.890289 7.380996 10.042019 3.835283 5.959540 47 H 6.784022 10.855388 14.481046 8.411772 9.678644 48 H 7.108607 9.844110 12.288023 6.099545 8.094022 6 7 8 9 10 6 N 0.000000 7 N 5.112089 0.000000 8 N 6.976922 2.255769 0.000000 9 N 7.602105 10.686325 12.799269 0.000000 10 C 3.187304 2.945731 4.381803 10.297783 0.000000 11 C 2.482804 4.439969 5.823831 10.022686 1.556646 12 C 3.560107 2.418866 3.596527 10.362001 1.549718 13 C 4.629028 3.311607 4.123007 11.725907 1.531753 14 C 3.005568 5.364500 6.864103 10.068960 2.546298 15 C 1.296971 4.891872 6.460508 8.860592 2.528493 16 C 5.498508 4.146876 4.286497 12.850279 2.570503 17 C 5.439029 3.599650 4.424636 12.080371 2.544383 18 C 1.375572 5.977238 7.784050 6.859464 4.378850 19 C 6.829897 5.038117 4.734727 14.139371 3.860907 20 C 6.781412 4.585998 4.859923 13.430808 3.839489 21 C 6.055112 2.199264 1.323438 12.334511 3.505974 22 C 2.314529 6.419715 7.936248 7.769218 4.751700 23 C 7.359309 5.197662 4.985649 14.379785 4.327125 24 C 2.448260 6.698594 8.664143 5.391959 5.478768 25 C 6.425529 1.323646 1.353424 11.809530 4.038832 26 C 3.733889 7.901958 9.787661 4.832197 6.777280 27 C 2.826343 6.475742 8.609767 4.833400 5.519587 28 C 4.869044 8.759538 10.727399 3.509557 7.870298 29 C 4.210434 7.492654 9.660448 3.510670 6.812353 30 C 5.062385 8.579332 10.671969 2.592225 7.888451 31 C 6.457102 9.711722 11.821642 1.163350 9.204163 32 H 3.327824 4.926437 5.930711 10.929117 2.141650 33 H 2.984633 2.715746 4.210099 9.390085 2.164441 34 H 4.006420 3.298480 3.917977 11.021287 2.202739 35 H 2.762054 5.289894 7.049402 9.265226 2.817255 36 H 4.038968 5.458570 6.746816 11.018890 2.762239 37 H 3.254858 6.374594 7.828985 10.142689 3.496950 38 H 3.747727 1.949195 4.037712 9.598256 1.929528 39 H 5.196248 3.508216 4.763617 11.353373 2.707014 40 H 7.574449 5.860621 5.259439 14.997436 4.724715 41 H 7.517752 5.178708 5.468270 13.819585 4.711137 42 H 6.390395 3.226987 2.153407 12.946032 3.905717 43 H 3.358198 7.254576 8.675305 7.739528 5.765008 44 H 7.139309 2.102542 2.149111 11.998241 4.873268 45 H 4.092923 8.328552 10.065651 5.636326 7.080231 46 H 2.449510 5.703782 7.891831 5.655191 4.724401 47 H 5.836262 9.723255 11.632737 3.489460 8.857146 48 H 4.844462 7.616403 9.834114 3.491472 7.135269 11 12 13 14 15 11 C 0.000000 12 C 2.547030 0.000000 13 C 2.519906 2.521090 0.000000 14 C 1.529687 3.904658 3.063802 0.000000 15 C 1.502588 2.887628 3.853123 2.488860 0.000000 16 C 3.165192 3.069463 1.395167 3.837536 4.485185 17 C 3.556439 3.638518 1.395845 3.606800 4.887950 18 C 3.664612 4.391969 5.858030 4.277864 2.217054 19 C 4.446398 4.371219 2.449705 4.860325 5.826872 20 C 4.736322 4.795422 2.440052 4.672104 6.148701 21 C 4.801614 2.524180 3.399621 5.990600 5.395923 22 C 3.912921 4.496576 6.151324 4.781137 2.437351 23 C 5.072645 5.065319 2.795504 5.186988 6.519534 24 C 4.923100 5.511315 6.978091 5.317770 3.577390 25 C 5.569741 3.464775 4.004773 6.468818 6.134979 26 C 6.153052 6.667021 8.284587 6.581831 4.721999 27 C 5.197016 5.739528 6.963596 5.365371 4.113421 28 C 7.342568 7.790626 9.377579 7.654259 5.969710 29 C 6.558456 7.010313 8.228347 6.631844 5.498997 30 C 7.519752 7.943177 9.356007 7.679011 6.297373 31 C 8.893009 9.264872 10.649446 8.982390 7.707818 32 H 1.094998 2.809820 2.634732 2.155971 2.114423 33 H 2.845437 1.092538 3.455276 4.183998 2.615281 34 H 2.743724 1.088849 2.863462 4.219218 3.066963 35 H 2.162767 4.182360 3.526812 1.090940 2.737024 36 H 2.169430 4.236194 2.690386 1.093214 3.441815 37 H 2.165379 4.704505 4.009740 1.093110 2.733862 38 H 3.224696 2.416602 2.705452 3.781912 3.728804 39 H 3.738448 3.884089 2.130349 3.602742 4.903414 40 H 5.164048 5.049718 3.426893 5.648174 6.477647 41 H 5.618531 5.708856 3.426470 5.373934 7.003788 42 H 4.965404 2.862833 3.707400 6.236453 5.560441 43 H 4.949915 5.357421 7.149950 5.830880 3.498430 44 H 6.419692 4.447501 4.797114 7.182662 6.979103 45 H 6.339441 6.858986 8.567871 6.881368 4.849453 46 H 4.541335 5.120874 6.101609 4.615373 3.704768 47 H 8.284755 8.705010 10.370754 8.626224 6.868521 48 H 7.023323 7.435245 8.466908 6.967844 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374221 0.000000 18 C 6.616006 6.749832 0.000000 19 C 1.385724 2.785943 7.979228 0.000000 20 C 2.761554 1.391880 8.094473 2.428196 0.000000 21 C 3.429808 4.095853 6.828432 4.139563 4.715431 22 C 6.643318 7.240963 1.373288 8.005495 8.520481 23 C 2.370514 2.387890 8.611005 1.388789 1.387888 24 C 7.875214 7.707181 1.467795 9.227296 9.083161 25 C 4.593801 4.088121 7.273462 5.190257 4.735633 26 C 9.101673 9.074460 2.508410 10.468735 10.447228 27 C 8.044943 7.455828 2.477828 9.343334 8.831469 28 C 10.286744 10.054023 3.777592 11.643869 11.437178 29 C 9.360527 8.614035 3.757830 10.638824 9.975595 30 C 10.406285 9.851854 4.267279 11.724778 11.227266 31 C 11.745531 11.060543 5.696126 13.047236 12.423225 32 H 2.754870 3.848771 4.315788 3.986362 4.821238 33 H 4.123024 4.469496 3.599268 5.447245 5.719861 34 H 2.911222 4.165796 4.695146 4.192840 5.161576 35 H 4.560460 3.809911 4.072308 5.582896 4.971261 36 H 3.376487 2.978635 5.339549 4.162239 3.832231 37 H 4.562158 4.610692 4.326342 5.529904 5.567553 38 H 3.982765 2.872307 4.854432 5.031130 4.184336 39 H 3.354378 1.084380 6.522322 3.870260 2.149939 40 H 2.154405 3.869730 8.646804 1.083833 3.414363 41 H 3.846044 2.167134 8.856227 3.403967 1.084588 42 H 3.336088 4.593937 7.095259 3.971074 5.093135 43 H 7.561444 8.276844 2.219176 8.915179 9.544895 44 H 5.474769 4.613427 7.991455 5.950078 5.147267 45 H 9.242313 9.483071 2.740982 10.614326 10.832027 46 H 7.264285 6.481470 2.664162 8.516865 7.845688 47 H 11.229181 11.091942 4.655975 12.595932 12.474317 48 H 9.686925 8.682637 4.627605 10.906987 10.007175 21 22 23 24 25 21 C 0.000000 22 C 6.845040 0.000000 23 C 4.711930 8.830631 0.000000 24 C 7.843911 2.536933 9.742243 0.000000 25 C 2.088775 7.646979 5.229380 7.989307 0.000000 26 C 8.942779 3.031957 11.056211 1.403336 9.161348 27 C 7.959424 3.767480 9.665114 1.403399 7.748832 28 C 9.986067 4.413394 12.144647 2.424899 9.992213 29 C 9.112684 4.950853 10.887337 2.425463 8.709856 30 C 10.065662 5.213672 12.071535 2.799735 9.789732 31 C 11.299106 6.618851 13.330870 4.228610 10.873073 32 H 4.795783 4.234691 4.850847 5.688857 5.923285 33 H 3.249422 3.771242 6.102916 4.611293 3.889070 34 H 2.646903 4.482029 5.145458 5.960002 4.132198 35 H 6.301992 4.868503 5.727095 4.860616 6.450395 36 H 5.962420 5.803509 4.328106 6.374006 6.413553 37 H 6.875279 4.699490 5.950609 5.373781 7.496216 38 H 3.673784 5.579416 5.080089 5.528031 3.133726 39 H 4.563266 7.204581 3.375757 7.307378 4.117101 40 H 4.626170 8.524101 2.163805 9.959912 5.921050 41 H 5.528906 9.387581 2.146254 9.745218 5.216002 42 H 1.080780 6.910127 4.801695 8.229349 3.148694 43 H 7.575096 1.081149 9.802921 2.946121 8.440483 44 H 3.133946 8.478264 5.777527 8.570614 1.081153 45 H 9.127063 2.741346 11.320250 2.164144 9.570404 46 H 7.298088 4.026478 8.742682 2.147551 6.977839 47 H 10.871347 5.079605 13.145588 3.409909 10.936914 48 H 9.411387 5.892242 11.021951 3.410702 8.778312 26 27 28 29 30 26 C 0.000000 27 C 2.417723 0.000000 28 C 1.385772 2.792057 0.000000 29 C 2.792368 1.386368 2.430080 0.000000 30 C 2.411958 2.411598 1.403151 1.402248 0.000000 31 C 3.717543 3.718131 2.451785 2.452174 1.428875 32 H 6.811240 6.131957 8.076763 7.510304 8.385452 33 H 5.716799 4.881041 6.806428 6.118890 6.981982 34 H 7.005508 6.401212 8.222799 7.712895 8.537618 35 H 6.182655 4.658094 7.120324 5.838434 6.975681 36 H 7.659293 6.337940 8.712983 7.571517 8.677715 37 H 6.512150 5.578529 7.609230 6.822948 7.747850 38 H 6.868377 5.147497 7.712122 6.221439 7.433709 39 H 8.701849 6.876639 9.572270 7.940959 9.237198 40 H 11.144803 10.183072 12.369325 11.506547 12.538400 41 H 11.132213 9.361928 12.046665 10.424387 11.727814 42 H 9.263418 8.506178 10.389080 9.717744 10.598363 43 H 2.930086 4.310248 4.261859 5.311686 5.293931 44 H 9.745234 8.179644 10.467667 9.021752 10.138926 45 H 1.085408 3.406570 2.133994 3.877639 3.390642 46 H 3.395948 1.084793 3.876744 2.150089 3.399812 47 H 2.149838 3.877283 1.085258 3.412020 2.159146 48 H 3.877695 2.150751 3.412125 1.085351 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295665 3.306832 0.000000 34 H 9.899786 2.580928 1.778836 0.000000 35 H 8.215341 3.061751 4.278836 4.722909 0.000000 36 H 9.952684 2.503040 4.740266 4.524228 1.775893 37 H 9.054351 2.485515 4.903840 4.855912 1.774415 38 H 8.597547 4.033056 2.560429 3.472962 3.480692 39 H 10.376851 4.300000 4.507258 4.624552 3.483985 40 H 13.887807 4.520660 6.126468 4.665739 6.465104 41 H 12.858159 5.798312 6.571786 6.165722 5.526717 42 H 11.879890 4.722993 3.644475 2.545669 6.708061 43 H 6.628310 5.173735 4.588043 5.247745 5.931124 44 H 11.127581 6.856613 4.778551 5.183762 7.046714 45 H 4.583598 6.844424 5.935880 7.032758 6.641472 46 H 4.599185 5.558217 4.377646 5.886488 3.815939 47 H 2.672604 8.958691 7.704783 9.070957 8.136052 48 H 2.673289 8.038517 6.601962 8.237419 6.064689 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977290 4.818358 0.000000 39 H 3.115778 4.659103 2.402299 0.000000 40 H 4.978553 6.192734 6.007500 4.954014 0.000000 41 H 4.495422 6.265561 4.738740 2.502605 4.302425 42 H 6.196496 7.014028 4.498306 5.230527 4.220562 43 H 6.849878 5.676880 6.556595 8.259633 9.368163 44 H 7.089144 8.242368 3.652964 4.475281 6.711828 45 H 7.968172 6.712063 7.407114 9.221853 11.202911 46 H 5.510599 4.979433 4.222036 5.847609 9.407353 47 H 9.698100 8.517447 8.749403 10.635297 13.285104 48 H 7.819077 7.243729 6.302636 7.904239 11.831291 41 42 43 44 45 41 H 0.000000 42 H 5.996001 0.000000 43 H 10.430434 7.574280 0.000000 44 H 5.422319 4.165619 9.274334 0.000000 45 H 11.588972 9.326826 2.285488 10.236620 0.000000 46 H 8.331805 7.907836 4.774919 7.380278 4.298011 47 H 13.104244 11.229734 4.720153 11.421442 2.460726 48 H 10.349801 10.106146 6.331254 8.969301 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486300 4.306181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865524 0.0629292 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0564634352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0021670453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000005 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2833 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1601 1399. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000955 -0.000000781 0.000000129 2 9 0.000000937 -0.000000930 0.000001562 3 9 0.000001587 0.000001172 0.000002503 4 8 -0.000000627 0.000000719 0.000002106 5 7 0.000003680 -0.000001491 0.000002455 6 7 -0.000000044 0.000000134 -0.000002036 7 7 -0.000001710 0.000000961 0.000003371 8 7 0.000001334 0.000000117 0.000004307 9 7 0.000000423 0.000001026 -0.000002925 10 6 0.000000998 0.000001459 -0.000002152 11 6 -0.000000295 -0.000001822 0.000000846 12 6 -0.000000915 -0.000000560 0.000001767 13 6 -0.000000136 -0.000000566 0.000002851 14 6 -0.000000157 0.000001292 -0.000001361 15 6 0.000000160 -0.000001047 -0.000002159 16 6 -0.000000789 0.000000195 -0.000001252 17 6 -0.000001345 0.000000769 0.000000428 18 6 0.000000777 -0.000000705 -0.000001321 19 6 0.000001613 -0.000000019 0.000002343 20 6 0.000000770 0.000001684 0.000001504 21 6 -0.000002472 -0.000000119 0.000001582 22 6 0.000000566 -0.000001408 -0.000001963 23 6 -0.000004061 0.000000086 0.000000948 24 6 -0.000000040 0.000000059 -0.000001296 25 6 -0.000000188 0.000000683 0.000000367 26 6 -0.000000166 -0.000001249 -0.000001582 27 6 0.000000055 0.000000322 -0.000001541 28 6 0.000001553 -0.000000196 -0.000002402 29 6 -0.000001149 0.000000818 -0.000002307 30 6 -0.000000181 0.000000080 -0.000001768 31 6 -0.000001604 -0.000000055 -0.000001490 32 1 0.000000374 -0.000000332 -0.000001072 33 1 0.000000663 -0.000000972 0.000000555 34 1 0.000001554 -0.000000694 0.000001271 35 1 -0.000000612 0.000000705 -0.000001195 36 1 -0.000000501 0.000000880 -0.000000625 37 1 -0.000000300 0.000000369 -0.000001350 38 1 -0.000000540 -0.000000006 0.000000907 39 1 -0.000001018 0.000001350 0.000000771 40 1 -0.000000103 -0.000000316 0.000001130 41 1 -0.000001181 0.000001715 0.000001599 42 1 0.000001543 -0.000001708 0.000002310 43 1 0.000000799 -0.000001977 -0.000001539 44 1 -0.000000139 0.000000751 0.000003306 45 1 0.000000836 -0.000001190 -0.000002668 46 1 -0.000000576 0.000000542 -0.000000802 47 1 0.000000303 -0.000000800 -0.000002888 48 1 -0.000000628 0.000001058 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004307 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002189 RMS 0.000000397 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= -3.06D-10 DEPred=-3.60D-10 R= 8.49D-01 Trust test= 8.49D-01 RLast= 2.24D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00285 0.00372 0.00576 0.00590 Eigenvalues --- 0.00822 0.01038 0.01264 0.01395 0.01515 Eigenvalues --- 0.01811 0.01840 0.01867 0.02046 0.02060 Eigenvalues --- 0.02094 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02182 0.02197 0.02201 0.02201 Eigenvalues --- 0.02223 0.02240 0.02244 0.02253 0.02265 Eigenvalues --- 0.02434 0.02488 0.02523 0.02786 0.04057 Eigenvalues --- 0.04835 0.05111 0.05288 0.05628 0.05645 Eigenvalues --- 0.05688 0.05733 0.06090 0.06576 0.06687 Eigenvalues --- 0.07800 0.07965 0.08453 0.09205 0.12750 Eigenvalues --- 0.14882 0.15754 0.15935 0.15962 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16038 0.16126 0.16275 0.16400 0.17259 Eigenvalues --- 0.17330 0.19377 0.20550 0.22004 0.22360 Eigenvalues --- 0.22708 0.23144 0.23380 0.23931 0.24084 Eigenvalues --- 0.24441 0.24646 0.24852 0.24990 0.25002 Eigenvalues --- 0.25189 0.25310 0.25887 0.26225 0.27417 Eigenvalues --- 0.27778 0.28971 0.29591 0.31017 0.32072 Eigenvalues --- 0.32522 0.33348 0.34257 0.34274 0.34453 Eigenvalues --- 0.34477 0.34583 0.34709 0.34851 0.35342 Eigenvalues --- 0.35344 0.35395 0.35422 0.35479 0.35519 Eigenvalues --- 0.35570 0.35889 0.35913 0.36049 0.36296 Eigenvalues --- 0.36864 0.41215 0.41553 0.42290 0.42834 Eigenvalues --- 0.43318 0.44370 0.44886 0.45430 0.46322 Eigenvalues --- 0.46515 0.46877 0.47398 0.47465 0.47710 Eigenvalues --- 0.48474 0.49166 0.49284 0.50056 0.52073 Eigenvalues --- 0.53024 0.53961 0.55877 0.56357 0.60858 Eigenvalues --- 0.63895 0.64879 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.37794664D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35359169D-03 Quartic linear search produced a step of -0.11314. Iteration 1 RMS(Cart)= 0.00004569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30675 0.00000 0.00000 0.00000 0.00000 3.30675 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72954 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53454 0.00000 -0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59945 0.00000 0.00000 0.00000 0.00000 2.59945 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50094 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 -0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92854 0.00000 -0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 -0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61986 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64986 0.00000 -0.00000 0.00000 0.00000 2.64987 R50 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26751 0.00000 0.00000 -0.00000 -0.00000 2.26751 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79059 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91633 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94044 -0.00000 -0.00000 -0.00000 -0.00000 1.94044 A16 1.94555 -0.00000 -0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90828 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 0.00000 1.91780 A22 1.90216 0.00000 -0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 -0.00000 0.00000 0.00000 1.88287 A24 1.89838 -0.00000 0.00000 -0.00001 -0.00001 1.89837 A25 1.95497 0.00000 -0.00000 0.00001 0.00001 1.95497 A26 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 -0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 -0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 -0.00000 0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 -0.00000 -0.00000 2.17816 A39 2.08187 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1.92167 A58 2.10946 -0.00000 0.00000 -0.00000 0.00000 2.10946 A59 2.25200 0.00000 -0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A62 2.12880 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12509 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 0.00000 2.12234 A68 2.15662 0.00000 -0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 -0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 0.00000 -0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14019 D119 3.13378 -0.00000 -0.00000 -0.00000 -0.00001 3.13377 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.401548D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645200 2.625598 2 9 0 -3.560371 -0.997007 1.758482 3 9 0 -6.956563 -0.901330 -1.468886 4 8 0 -0.770058 0.266270 -1.211825 5 7 0 -2.127375 1.985370 0.758380 6 7 0 1.553452 -1.072896 0.258509 7 7 0 -1.847121 2.694256 -0.356653 8 7 0 -3.715042 3.485951 0.629541 9 7 0 8.604764 0.948222 -1.738011 10 6 0 -1.495737 -0.219772 -0.106972 11 6 0 -0.875000 -1.587811 0.300833 12 6 0 -1.371126 0.792296 1.059999 13 6 0 -2.971514 -0.418717 -0.465823 14 6 0 -0.802843 -2.540109 -0.894100 15 6 0 0.486427 -1.413624 0.912342 16 6 0 -3.933700 -0.792069 0.472950 17 6 0 -3.419137 -0.218033 -1.772630 18 6 0 2.652032 -0.969300 1.079843 19 6 0 -5.274925 -0.960526 0.168048 20 6 0 -4.754787 -0.376508 -2.130759 21 6 0 -3.248201 2.459425 1.322211 22 6 0 2.407035 -1.242483 2.403197 23 6 0 -5.662767 -0.745280 -1.148001 24 6 0 3.938441 -0.572860 0.494685 25 6 0 -2.827788 3.582712 -0.387895 26 6 0 5.135989 -0.650212 1.222178 27 6 0 3.975467 -0.100742 -0.826399 28 6 0 6.337630 -0.258656 0.653751 29 6 0 5.171971 0.291997 -1.406182 30 6 0 6.360772 0.216297 -0.666369 31 6 0 7.597607 0.619568 -1.257379 32 1 0 -1.535698 -2.012702 1.063699 33 1 0 -0.318956 1.059860 1.182415 34 1 0 -1.749363 0.384442 1.996046 35 1 0 -0.130778 -2.138418 -1.653786 36 1 0 -1.793472 -2.675435 -1.336207 37 1 0 -0.427979 -3.516489 -0.576222 38 1 0 -0.979124 1.217260 -1.286429 39 1 0 -2.687019 0.064153 -2.521132 40 1 0 -5.989051 -1.246811 0.931435 41 1 0 -5.092966 -0.218791 -3.149136 42 1 0 -3.672679 2.036807 2.221821 43 1 0 3.089902 -1.218638 3.241056 44 1 0 -2.894360 4.325736 -1.170439 45 1 0 5.135258 -1.030950 2.238617 46 1 0 3.048533 -0.044950 -1.387162 47 1 0 7.260735 -0.322701 1.220814 48 1 0 5.194227 0.659219 -2.427278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764408 4.686062 0.000000 4 O 4.550932 4.266666 6.300969 0.000000 5 N 4.998629 3.456625 6.051017 2.946069 0.000000 6 N 2.562269 5.329809 8.685257 3.058422 4.811585 7 N 5.874126 4.586332 6.345998 2.790430 1.350688 8 N 7.093008 4.625510 5.844577 4.736022 2.188384 9 N 9.346481 12.806244 15.673167 9.414309 11.067360 10 C 3.817451 2.889070 5.669210 1.408385 2.451623 11 C 2.840908 3.112075 6.370916 2.395154 3.813845 12 C 3.594547 2.912434 6.360874 2.408146 1.444408 13 C 4.996182 2.372489 4.137592 2.423249 2.826814 14 C 3.952439 4.125689 6.394078 2.824497 4.996502 15 C 1.749858 4.155250 7.831398 2.985446 4.290552 16 C 5.230963 1.354240 3.594490 3.737269 3.325425 17 C 6.230576 3.618771 3.615596 2.750759 3.595782 18 C 2.537306 6.249422 9.941113 4.299893 5.628157 19 C 6.549093 2.338912 2.347544 4.868563 4.351306 20 C 7.389901 4.115562 2.358248 4.139525 4.563868 21 C 5.881087 3.497814 5.730344 4.168028 1.341225 22 C 1.713114 6.007150 10.138362 5.043673 5.803907 23 C 7.500758 3.595981 1.342098 4.996589 4.856927 24 C 3.976586 7.616381 11.075406 5.078019 6.588491 25 C 7.018677 5.110522 6.190473 3.988972 2.087109 26 C 4.704941 8.719780 12.390912 6.453348 7.740663 27 C 4.965999 8.017092 10.980119 4.775276 6.641391 28 C 6.079129 9.986792 13.477915 7.367167 8.758021 29 C 6.285006 9.377123 12.187260 5.945263 7.799570 30 C 6.760635 10.284993 13.388223 7.151836 8.786818 31 C 8.185516 11.670870 14.634949 8.375244 10.025167 32 H 2.798277 2.369317 6.085631 3.310276 4.053133 33 H 3.249229 3.881923 7.411713 2.562355 2.075272 34 H 3.285861 2.290106 6.385443 3.356105 2.058562 35 H 4.398212 4.970765 6.939446 2.527159 5.177893 36 H 4.823009 3.939055 5.461004 3.117127 5.120732 37 H 3.893224 4.648711 7.089310 3.851010 5.910970 38 H 5.148906 4.564789 6.344406 0.976553 2.467736 39 H 6.424246 4.494875 4.502042 2.330210 3.841807 40 H 6.966783 2.577770 2.610933 5.841307 5.038798 41 H 8.342813 5.199922 2.600403 4.761932 5.377894 42 H 5.774160 3.071046 5.747857 4.832177 2.128913 43 H 2.450282 6.817130 11.100256 6.077202 6.606764 44 H 7.961991 6.111770 6.626672 4.581881 3.128245 45 H 4.438190 8.708940 12.648103 6.961400 8.002196 46 H 4.890283 7.380996 10.042012 3.835262 5.959495 47 H 6.784023 10.855419 14.481052 8.411793 9.678722 48 H 7.108604 9.844118 12.288024 6.099544 8.094008 6 7 8 9 10 6 N 0.000000 7 N 5.112119 0.000000 8 N 6.976946 2.255767 0.000000 9 N 7.602105 10.686379 12.799335 0.000000 10 C 3.187311 2.945738 4.381797 10.297797 0.000000 11 C 2.482803 4.439978 5.823825 10.022688 1.556647 12 C 3.560124 2.418869 3.596528 10.362025 1.549720 13 C 4.629031 3.311612 4.122995 11.725919 1.531753 14 C 3.005553 5.364507 6.864093 10.068948 2.546298 15 C 1.296972 4.891879 6.460507 8.860591 2.528490 16 C 5.498517 4.146868 4.286465 12.850294 2.570505 17 C 5.439023 3.599674 4.424645 12.080379 2.544384 18 C 1.375572 5.977252 7.784065 6.859461 4.378849 19 C 6.829901 5.038113 4.734698 14.139383 3.860908 20 C 6.781404 4.586018 4.859929 13.430814 3.839490 21 C 6.055132 2.199262 1.323438 12.334564 3.505965 22 C 2.314530 6.419699 7.936232 7.769210 4.751686 23 C 7.359308 5.197672 4.985640 14.379794 4.327127 24 C 2.448262 6.698624 8.664175 5.391956 5.478773 25 C 6.425558 1.323646 1.353424 11.809598 4.038832 26 C 3.733884 7.902025 9.787738 4.832195 6.777294 27 C 2.826352 6.475740 8.609765 4.833399 5.519585 28 C 4.869041 8.759610 10.727483 3.509555 7.870315 29 C 4.210441 7.492664 9.660461 3.510670 6.812356 30 C 5.062385 8.579378 10.672022 2.592225 7.888461 31 C 6.457101 9.711773 11.821702 1.163351 9.204175 32 H 3.327824 4.926442 5.930701 10.929117 2.141650 33 H 2.984654 2.715744 4.210105 9.390108 2.164439 34 H 4.006427 3.298482 3.917982 11.021297 2.202745 35 H 2.762035 5.289908 7.049401 9.265210 2.817259 36 H 4.038955 5.458570 6.746797 11.018877 2.762236 37 H 3.254841 6.374600 7.828973 10.142674 3.496948 38 H 3.747745 1.949210 4.037715 9.598292 1.929526 39 H 5.196238 3.508253 4.763640 11.353380 2.707015 40 H 7.574459 5.860611 5.259401 14.997451 4.724719 41 H 7.517740 5.178737 5.468289 13.819588 4.711137 42 H 6.390406 3.226984 2.153408 12.946076 3.905702 43 H 3.358199 7.254546 8.675276 7.739515 5.764990 44 H 7.139338 2.102542 2.149113 11.998316 4.873269 45 H 4.092911 8.328638 10.065750 5.636325 7.080247 46 H 2.449525 5.703738 7.891786 5.655192 4.724388 47 H 5.836258 9.723347 11.632846 3.489456 8.857168 48 H 4.844473 7.616394 9.834106 3.491471 7.135270 11 12 13 14 15 11 C 0.000000 12 C 2.547034 0.000000 13 C 2.519903 2.521096 0.000000 14 C 1.529687 3.904659 3.063797 0.000000 15 C 1.502587 2.887627 3.853120 2.488859 0.000000 16 C 3.165198 3.069466 1.395167 3.837543 4.485190 17 C 3.556428 3.638530 1.395846 3.606778 4.887940 18 C 3.664610 4.391972 5.858028 4.277856 2.217053 19 C 4.446399 4.371225 2.449705 4.860325 5.826874 20 C 4.736311 4.795435 2.440053 4.672082 6.148691 21 C 4.801606 2.524180 3.399607 5.990588 5.395920 22 C 3.912920 4.496556 6.151313 4.781142 2.437350 23 C 5.072641 5.065331 2.795506 5.186977 6.519531 24 C 4.923100 5.511328 6.978095 5.317760 3.577390 25 C 5.569743 3.464778 4.004768 6.468816 6.134983 26 C 6.153045 6.667060 8.284597 6.581799 4.721994 27 C 5.197024 5.739519 6.963596 5.365384 4.113427 28 C 7.342563 7.790666 9.377592 7.654230 5.969707 29 C 6.558463 7.010312 8.228350 6.631852 5.499002 30 C 7.519753 7.943197 9.356015 7.678998 6.297372 31 C 8.893009 9.264894 10.649456 8.982377 7.707817 32 H 1.094997 2.809824 2.634728 2.155971 2.114425 33 H 2.845441 1.092538 3.455277 4.183998 2.615284 34 H 2.743728 1.088849 2.863479 4.219223 3.066956 35 H 2.162769 4.182364 3.526813 1.090940 2.737020 36 H 2.169428 4.236194 2.690377 1.093214 3.441813 37 H 2.165376 4.704506 4.009732 1.093110 2.733862 38 H 3.224696 2.416606 2.705445 3.781906 3.728805 39 H 3.738433 3.884104 2.130351 3.602711 4.903400 40 H 5.164054 5.049724 3.426894 5.648181 6.477655 41 H 5.618518 5.708871 3.426471 5.373905 7.003775 42 H 4.965386 2.862828 3.707380 6.236432 5.560430 43 H 4.949913 5.357391 7.149936 5.830889 3.498429 44 H 6.419695 4.447504 4.797110 7.182661 6.979108 45 H 6.339424 6.859038 8.567880 6.881317 4.849441 46 H 4.541349 5.120836 6.101600 4.615411 3.704777 47 H 8.284748 8.705063 10.370771 8.626185 6.868516 48 H 7.023336 7.435232 8.466911 6.967868 6.132954 16 17 18 19 20 16 C 0.000000 17 C 2.374221 0.000000 18 C 6.616011 6.749823 0.000000 19 C 1.385723 2.785943 7.979230 0.000000 20 C 2.761553 1.391880 8.094463 2.428196 0.000000 21 C 3.429777 4.095857 6.828445 4.139537 4.715435 22 C 6.643317 7.240948 1.373288 8.005492 8.520468 23 C 2.370515 2.387891 8.611002 1.388790 1.387888 24 C 7.875223 7.707178 1.467795 9.227302 9.083156 25 C 4.593779 4.088135 7.273480 5.190237 4.735644 26 C 9.101689 9.074462 2.508410 10.468745 10.447227 27 C 8.044947 7.455823 2.477828 9.343335 8.831463 28 C 10.286761 10.054029 3.777592 11.643882 11.437181 29 C 9.360534 8.614033 3.757829 10.638828 9.975592 30 C 10.406297 9.851857 4.267276 11.724786 11.227266 31 C 11.745544 11.060548 5.696123 13.047246 12.423228 32 H 2.754877 3.848759 4.315788 3.986363 4.821227 33 H 4.123028 4.469500 3.599276 5.447250 5.719867 34 H 2.911242 4.165818 4.695139 4.192863 5.161602 35 H 4.560469 3.809897 4.072295 5.582899 4.971246 36 H 3.376492 2.978604 5.339541 4.162237 3.832201 37 H 4.562161 4.610666 4.326337 5.529899 5.567525 38 H 3.982755 2.872303 4.854440 5.031120 4.184330 39 H 3.354378 1.084380 6.522309 3.870260 2.149938 40 H 2.154406 3.869730 8.646812 1.083833 3.414362 41 H 3.846044 2.167134 8.856214 3.403967 1.084588 42 H 3.336049 4.593934 7.095264 3.971043 5.093133 43 H 7.561439 8.276826 2.219176 8.915174 9.544879 44 H 5.474750 4.613443 7.991473 5.950059 5.147281 45 H 9.242329 9.483071 2.740980 10.614336 10.832024 46 H 7.264281 6.481458 2.664160 8.516860 7.845678 47 H 11.229203 11.091950 4.655975 12.595949 12.474322 48 H 9.686931 8.682637 4.627605 10.906991 10.007174 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711922 8.830624 0.000000 24 C 7.843939 2.536930 9.742245 0.000000 25 C 2.088776 7.646965 5.229377 7.989342 0.000000 26 C 8.942846 3.031960 11.056216 1.403336 9.161426 27 C 7.959420 3.767472 9.665113 1.403399 7.748833 28 C 9.986139 4.413395 12.144655 2.424899 9.992299 29 C 9.112693 4.950845 10.887339 2.425463 8.709872 30 C 10.065706 5.213665 12.071540 2.799732 9.789788 31 C 11.299155 6.618843 13.330877 4.228606 10.873136 32 H 4.795771 4.234694 4.850843 5.688859 5.923283 33 H 3.249431 3.771223 6.102924 4.611310 3.889074 34 H 2.646908 4.481998 5.145486 5.960003 4.132203 35 H 6.301987 4.868501 5.727089 4.860601 6.450401 36 H 5.962400 5.803512 4.328090 6.373995 6.413542 37 H 6.875264 4.699505 5.950591 5.373771 7.496213 38 H 3.673784 5.579404 5.080082 5.528051 3.133733 39 H 4.563282 7.204561 3.375758 7.307371 4.117132 40 H 4.626138 8.524105 2.163804 9.959923 5.921023 41 H 5.528919 9.387565 2.146254 9.745210 5.216024 42 H 1.080780 6.910106 4.801683 8.229369 3.148695 43 H 7.575068 1.081149 9.802912 2.946116 8.440456 44 H 3.133947 8.478250 5.777524 8.570651 1.081153 45 H 9.127152 2.741356 11.320253 2.164143 9.570504 46 H 7.298045 4.026466 8.742677 2.147551 6.977795 47 H 10.871442 5.079609 13.145599 3.409909 10.937024 48 H 9.411377 5.892232 11.021955 3.410702 8.778304 26 27 28 29 30 26 C 0.000000 27 C 2.417726 0.000000 28 C 1.385773 2.792059 0.000000 29 C 2.792370 1.386367 2.430083 0.000000 30 C 2.411958 2.411597 1.403151 1.402248 0.000000 31 C 3.717541 3.718129 2.451783 2.452173 1.428874 32 H 6.811233 6.131965 8.076758 7.510311 8.385452 33 H 5.716848 4.881025 6.806476 6.118883 6.982003 34 H 7.005531 6.401194 8.222822 7.712883 8.537624 35 H 6.182617 4.658105 7.120290 5.838439 6.975664 36 H 7.659262 6.337950 8.712954 7.571522 8.677701 37 H 6.512106 5.578553 7.609190 6.822964 7.747835 38 H 6.868418 5.147498 7.712167 6.221449 7.433739 39 H 8.701848 6.876630 9.572272 7.940955 9.237198 40 H 11.144819 10.183078 12.369343 11.506555 12.538413 41 H 11.132207 9.361919 12.046662 10.424382 11.727811 42 H 9.263476 8.506169 10.389143 9.717747 10.598398 43 H 2.930094 4.310233 4.261860 5.311671 5.293921 44 H 9.745316 8.179645 10.467758 9.021769 10.138986 45 H 1.085408 3.406571 2.133996 3.877641 3.390642 46 H 3.395950 1.084793 3.876746 2.150090 3.399812 47 H 2.149840 3.877284 1.085258 3.412022 2.159146 48 H 3.877697 2.150751 3.412127 1.085350 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295687 3.306840 0.000000 34 H 9.899794 2.580935 1.778834 0.000000 35 H 8.215324 3.061752 4.278835 4.722914 0.000000 36 H 9.952669 2.503041 4.740262 4.524235 1.775893 37 H 9.054334 2.485510 4.903842 4.855912 1.774416 38 H 8.597581 4.033055 2.560427 3.472966 3.480692 39 H 10.376854 4.299986 4.507263 4.624573 3.483960 40 H 13.887820 4.520668 6.126476 4.665762 6.465114 41 H 12.858158 5.798298 6.571793 6.165750 5.526695 42 H 11.879930 4.722972 3.644482 2.545668 6.708047 43 H 6.628298 5.173740 4.588013 5.247704 5.931125 44 H 11.127651 6.856612 4.778553 5.183767 7.046722 45 H 4.583597 6.844408 5.935950 7.032794 6.641417 46 H 4.599185 5.558231 4.377592 5.886449 3.815981 47 H 2.672601 8.958684 7.704847 9.070993 8.136007 48 H 2.673288 8.038531 6.601938 8.237399 6.064713 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977275 4.818354 0.000000 39 H 3.115737 4.659070 2.402302 0.000000 40 H 4.978559 6.192737 6.007490 4.954014 0.000000 41 H 4.495384 6.265525 4.738736 2.502604 4.302424 42 H 6.196468 7.014002 4.498301 5.230535 4.220525 43 H 6.849885 5.676902 6.556576 8.259611 9.368166 44 H 7.089135 8.242367 3.652972 4.475316 6.711800 45 H 7.968124 6.711991 7.407163 9.221848 11.202927 46 H 5.510631 4.979491 4.222007 5.847594 9.407353 47 H 9.698061 8.517391 8.749459 10.635302 13.285126 48 H 7.819098 7.243766 6.302635 7.904237 11.831298 41 42 43 44 45 41 H 0.000000 42 H 5.996009 0.000000 43 H 10.430416 7.574250 0.000000 44 H 5.422346 4.165621 9.274306 0.000000 45 H 11.588963 9.326906 2.285518 10.236724 0.000000 46 H 8.331793 7.907791 4.774899 7.380233 4.298011 47 H 13.104244 11.229819 4.720162 11.421559 2.460730 48 H 10.349798 10.106132 6.331236 8.969294 4.962936 46 47 48 46 H 0.000000 47 H 4.961989 0.000000 48 H 2.486303 4.306182 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865541 0.0629290 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568516941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025551531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 0.000004 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3185 2894. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2266 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001164 -0.000001260 -0.000000489 2 9 0.000000976 -0.000000813 0.000001062 3 9 0.000000121 0.000001042 0.000002085 4 8 -0.000000616 0.000001046 0.000001320 5 7 0.000000740 0.000000019 0.000001525 6 7 -0.000000378 -0.000000346 -0.000001220 7 7 -0.000000236 0.000000221 0.000002136 8 7 0.000000266 -0.000000775 0.000003826 9 7 -0.000000415 0.000000706 -0.000002555 10 6 -0.000000139 0.000000775 -0.000000621 11 6 0.000000198 -0.000000954 -0.000000074 12 6 -0.000000328 -0.000000725 0.000000839 13 6 -0.000000153 0.000000029 0.000001969 14 6 -0.000000316 0.000000944 -0.000000995 15 6 0.000000318 -0.000000470 -0.000001955 16 6 0.000000326 0.000000097 -0.000000176 17 6 -0.000000767 0.000000967 0.000001011 18 6 0.000001031 -0.000000292 -0.000001049 19 6 0.000000117 0.000000032 0.000001262 20 6 -0.000000137 0.000001321 0.000001397 21 6 -0.000000569 -0.000000098 0.000002578 22 6 0.000000654 -0.000001409 -0.000001777 23 6 -0.000001623 0.000000355 0.000001794 24 6 -0.000000022 -0.000000423 -0.000001652 25 6 0.000000948 -0.000000144 0.000002156 26 6 -0.000000188 -0.000000824 -0.000002109 27 6 -0.000000175 0.000000047 -0.000000812 28 6 0.000000704 -0.000000201 -0.000002782 29 6 -0.000000492 0.000000702 -0.000001862 30 6 -0.000000318 -0.000000010 -0.000001738 31 6 -0.000000321 0.000000495 -0.000002159 32 1 0.000000178 -0.000000506 -0.000000569 33 1 0.000000626 -0.000000751 0.000000541 34 1 0.000001006 -0.000000828 0.000001069 35 1 -0.000000690 0.000000756 -0.000000998 36 1 -0.000000582 0.000000728 -0.000000803 37 1 -0.000000235 0.000000208 -0.000001623 38 1 -0.000000341 0.000000477 0.000000886 39 1 -0.000000977 0.000001387 0.000000866 40 1 0.000000237 -0.000000324 0.000001318 41 1 -0.000001075 0.000001734 0.000001731 42 1 0.000001022 -0.000001418 0.000002403 43 1 0.000000926 -0.000001882 -0.000001636 44 1 -0.000000312 0.000000715 0.000003285 45 1 0.000000790 -0.000001222 -0.000002349 46 1 -0.000000637 0.000000587 -0.000001010 47 1 0.000000360 -0.000000770 -0.000002783 48 1 -0.000000667 0.000001057 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003826 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000912 RMS 0.000000200 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.52D-10 DEPred=-1.40D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.19D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00213 0.00292 0.00358 0.00431 0.00584 Eigenvalues --- 0.00778 0.01031 0.01296 0.01407 0.01517 Eigenvalues --- 0.01810 0.01841 0.01879 0.02046 0.02060 Eigenvalues --- 0.02092 0.02122 0.02129 0.02164 0.02169 Eigenvalues --- 0.02175 0.02183 0.02197 0.02201 0.02204 Eigenvalues --- 0.02223 0.02240 0.02244 0.02254 0.02267 Eigenvalues --- 0.02433 0.02491 0.02520 0.02792 0.04036 Eigenvalues --- 0.04859 0.05054 0.05204 0.05629 0.05651 Eigenvalues --- 0.05686 0.05800 0.06133 0.06632 0.06730 Eigenvalues --- 0.07883 0.07968 0.08458 0.09204 0.12553 Eigenvalues --- 0.14793 0.15191 0.15826 0.15941 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16052 0.16089 0.16218 0.16456 0.17138 Eigenvalues --- 0.17360 0.19355 0.20398 0.21992 0.22321 Eigenvalues --- 0.22694 0.22936 0.23357 0.23923 0.24059 Eigenvalues --- 0.24469 0.24603 0.24903 0.24995 0.25027 Eigenvalues --- 0.25222 0.25572 0.25866 0.26273 0.27628 Eigenvalues --- 0.27826 0.28841 0.29628 0.31099 0.32061 Eigenvalues --- 0.32759 0.33438 0.34239 0.34452 0.34465 Eigenvalues --- 0.34570 0.34588 0.34798 0.34974 0.35336 Eigenvalues --- 0.35343 0.35358 0.35429 0.35490 0.35529 Eigenvalues --- 0.35588 0.35894 0.35917 0.36081 0.36308 Eigenvalues --- 0.36996 0.41271 0.41562 0.42266 0.42403 Eigenvalues --- 0.42890 0.44601 0.44863 0.45339 0.46223 Eigenvalues --- 0.46517 0.46893 0.47410 0.47536 0.47849 Eigenvalues --- 0.49048 0.49342 0.49596 0.51404 0.52101 Eigenvalues --- 0.52964 0.54082 0.55044 0.56301 0.61892 Eigenvalues --- 0.64579 0.64984 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.60258992D-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= 2.13240639D-03 Quartic linear search produced a step of 0.00130. Iteration 1 RMS(Cart)= 0.00007304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30675 0.00000 0.00000 0.00000 0.00000 3.30675 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59945 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19842 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89460 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 -0.00000 -0.00000 -0.00000 2.61863 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04238 0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26751 -0.00000 -0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 -0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 0.00000 1.87900 A10 1.90067 -0.00000 -0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90860 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94044 0.00000 -0.00000 0.00000 0.00000 1.94044 A16 1.94555 -0.00000 -0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85763 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 -0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 -0.00000 -0.00001 -0.00001 1.89837 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 -0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 -0.00000 0.00000 0.00000 2.12132 A38 2.17816 0.00000 -0.00000 -0.00000 -0.00000 2.17816 A39 2.08187 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0.00000 0.01391 D10 -1.01379 0.00000 -0.00000 0.00000 0.00000 -1.01379 D11 1.06480 -0.00000 -0.00000 -0.00001 -0.00001 1.06479 D12 3.13356 -0.00000 -0.00000 -0.00001 -0.00001 3.13355 D13 1.94250 0.00000 -0.00000 -0.00002 -0.00002 1.94247 D14 -2.26210 -0.00000 -0.00000 -0.00003 -0.00003 -2.26213 D15 -0.19334 -0.00000 -0.00000 -0.00003 -0.00003 -0.19337 D16 -0.02124 -0.00000 -0.00000 -0.00000 -0.00000 -0.02124 D17 3.12798 -0.00000 -0.00000 -0.00000 -0.00000 3.12798 D18 -2.99236 0.00000 0.00000 0.00002 0.00002 -2.99234 D19 0.15687 0.00000 0.00000 0.00002 0.00002 0.15689 D20 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.12486 -0.00000 -0.00000 -0.00001 -0.00001 3.12485 D22 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D23 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D24 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D25 3.13185 -0.00000 -0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 0.00000 0.00000 -0.00000 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0.00001 -0.88364 D46 -2.96456 -0.00000 0.00000 0.00001 0.00001 -2.96455 D47 1.20886 -0.00000 0.00000 0.00002 0.00002 1.20887 D48 -3.05211 0.00000 0.00000 0.00001 0.00001 -3.05210 D49 0.07975 0.00000 0.00000 0.00001 0.00001 0.07976 D50 1.16109 -0.00000 0.00000 0.00001 0.00001 1.16110 D51 -1.99024 -0.00000 0.00000 0.00001 0.00001 -1.99023 D52 -0.95029 -0.00000 0.00000 0.00001 0.00001 -0.95028 D53 2.18156 -0.00000 0.00000 0.00001 0.00001 2.18158 D54 1.11608 -0.00000 0.00000 0.00001 0.00001 1.11609 D55 -0.98203 -0.00000 0.00000 0.00001 0.00001 -0.98202 D56 -3.07521 -0.00000 0.00000 0.00001 0.00001 -3.07520 D57 -1.05167 0.00000 0.00000 0.00001 0.00001 -1.05166 D58 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D59 1.04022 0.00000 0.00000 0.00001 0.00001 1.04023 D60 -3.12111 -0.00000 0.00000 0.00001 0.00001 -3.12110 D61 1.06397 -0.00000 0.00000 0.00001 0.00001 1.06398 D62 -1.02922 -0.00000 0.00000 0.00001 0.00001 -1.02921 D63 1.88211 -0.00000 -0.00000 -0.00004 -0.00004 1.88207 D64 -1.24610 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0.00000 -0.00000 -0.00000 -0.00000 3.13930 D101 -3.13093 -0.00000 0.00000 -0.00001 -0.00001 -3.13094 D102 0.02391 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12002 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 -0.00000 0.00001 0.00001 3.13261 D106 -0.00547 0.00000 -0.00000 0.00001 0.00001 -0.00547 D107 -0.00671 0.00000 -0.00000 0.00000 0.00000 -0.00671 D108 3.13840 -0.00000 -0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 -0.00000 0.00001 0.00001 3.12421 D112 -0.01094 0.00000 -0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D118 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 -0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 -0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-8.116930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756841 -1.645154 2.625591 2 9 0 -3.560373 -0.997011 1.758470 3 9 0 -6.956548 -0.901341 -1.468916 4 8 0 -0.770053 0.266322 -1.211803 5 7 0 -2.127401 1.985368 0.758432 6 7 0 1.553462 -1.072892 0.258496 7 7 0 -1.847163 2.694278 -0.356589 8 7 0 -3.715114 3.485901 0.629605 9 7 0 8.604799 0.948121 -1.738034 10 6 0 -1.495736 -0.219747 -0.106967 11 6 0 -0.874993 -1.587791 0.300815 12 6 0 -1.371134 0.792299 1.060025 13 6 0 -2.971509 -0.418698 -0.465827 14 6 0 -0.802828 -2.540067 -0.894135 15 6 0 0.486432 -1.413608 0.912328 16 6 0 -3.933699 -0.792067 0.472937 17 6 0 -3.419128 -0.218009 -1.772636 18 6 0 2.652037 -0.969283 1.079836 19 6 0 -5.274919 -0.960533 0.168026 20 6 0 -4.754773 -0.376493 -2.130773 21 6 0 -3.248248 2.459379 1.322262 22 6 0 2.407030 -1.242441 2.403193 23 6 0 -5.662757 -0.745282 -1.148024 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827856 3.582705 -0.387824 26 6 0 5.135983 -0.650112 1.222213 27 6 0 3.975502 -0.100866 -0.826450 28 6 0 6.337630 -0.258581 0.653780 29 6 0 5.172012 0.291847 -1.406238 30 6 0 6.360795 0.216245 -0.666385 31 6 0 7.597636 0.619489 -1.257400 32 1 0 -1.535692 -2.012698 1.063671 33 1 0 -0.318966 1.059876 1.182436 34 1 0 -1.749354 0.384426 1.996070 35 1 0 -0.130756 -2.138366 -1.653809 36 1 0 -1.793454 -2.675384 -1.336251 37 1 0 -0.427969 -3.516453 -0.576268 38 1 0 -0.979140 1.217308 -1.286399 39 1 0 -2.687009 0.064188 -2.521131 40 1 0 -5.989050 -1.246831 0.931404 41 1 0 -5.092948 -0.218771 -3.149151 42 1 0 -3.672715 2.036732 2.221863 43 1 0 3.089889 -1.218592 3.241058 44 1 0 -2.894443 4.325739 -1.170357 45 1 0 5.135234 -1.030747 2.238689 46 1 0 3.048580 -0.045152 -1.387240 47 1 0 7.260721 -0.322545 1.220874 48 1 0 5.194288 0.658970 -2.427370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450880 0.000000 3 F 8.764395 4.686062 0.000000 4 O 4.550905 4.266663 6.300973 0.000000 5 N 4.998582 3.456597 6.051018 2.946071 0.000000 6 N 2.562270 5.329821 8.685255 3.058431 4.811616 7 N 5.874088 4.586303 6.345987 2.790434 1.350688 8 N 7.092959 4.625449 5.844534 4.736017 2.188385 9 N 9.346483 12.806268 15.673176 9.414331 11.067445 10 C 3.817428 2.889069 5.669210 1.408382 2.451621 11 C 2.840908 3.112081 6.370908 2.395154 3.813844 12 C 3.594503 2.912426 6.360881 2.408143 1.444407 13 C 4.996164 2.372488 4.137592 2.423250 2.826811 14 C 3.952456 4.125698 6.394064 2.824501 4.996502 15 C 1.749858 4.155255 7.831392 2.985440 4.290553 16 C 5.230950 1.354241 3.594489 3.737270 3.325411 17 C 6.230558 3.618771 3.615595 2.750765 3.595793 18 C 2.537307 6.249428 9.941109 4.299887 5.628170 19 C 6.549081 2.338912 2.347543 4.868565 4.351297 20 C 7.389885 4.115562 2.358247 4.139530 4.563877 21 C 5.881037 3.497761 5.730323 4.168025 1.341227 22 C 1.713114 6.007146 10.138351 5.043652 5.803883 23 C 7.500745 3.595983 1.342096 4.996595 4.856929 24 C 3.976587 7.616394 11.075407 5.078025 6.588526 25 C 7.018635 5.110475 6.190438 3.988971 2.087110 26 C 4.704940 8.719777 12.390907 6.453336 7.740645 27 C 4.966003 8.017126 10.980129 4.775314 6.641510 28 C 6.079130 9.986795 13.477913 7.367163 8.758025 29 C 6.285010 9.377157 12.187271 5.945300 7.799695 30 C 6.760636 10.285012 13.388228 7.151852 8.786886 31 C 8.185517 11.670891 14.634955 8.375263 10.025245 32 H 2.798284 2.369325 6.085621 3.310274 4.053125 33 H 3.249191 3.881922 7.411716 2.562340 2.075272 34 H 3.285803 2.290112 6.385467 3.356103 2.058564 35 H 4.398221 4.970776 6.939442 2.527172 5.177903 36 H 4.823025 3.939065 5.460986 3.117126 5.120724 37 H 3.893255 4.648714 7.089286 3.851015 5.910966 38 H 5.148882 4.564778 6.344398 0.976553 2.467742 39 H 6.424228 4.494874 4.502040 2.330219 3.841826 40 H 6.966777 2.577774 2.610929 5.841309 5.038785 41 H 8.342796 5.199922 2.600403 4.761938 5.377908 42 H 5.774101 3.070985 5.747841 4.832168 2.128911 43 H 2.450278 6.817122 11.100243 6.077178 6.606732 44 H 7.961951 6.111723 6.626628 4.581879 3.128245 45 H 4.438188 8.708923 12.648094 6.961372 8.002124 46 H 4.890285 7.381043 10.042028 3.835330 5.959673 47 H 6.784024 10.855413 14.481047 8.411779 9.678696 48 H 7.108609 9.844166 12.288043 6.099602 8.094182 6 7 8 9 10 6 N 0.000000 7 N 5.112157 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602103 10.686486 12.799465 0.000000 10 C 3.187323 2.945735 4.381782 10.297820 0.000000 11 C 2.482802 4.439979 5.823809 10.022685 1.556647 12 C 3.560148 2.418868 3.596525 10.362078 1.549721 13 C 4.629037 3.311602 4.122962 11.725938 1.531754 14 C 3.005539 5.364509 6.864072 10.068916 2.546299 15 C 1.296972 4.891886 6.460504 8.860590 2.528489 16 C 5.498526 4.146847 4.286413 12.850314 2.570506 17 C 5.439024 3.599677 4.424627 12.080392 2.544385 18 C 1.375573 5.977274 7.784086 6.859461 4.378850 19 C 6.829905 5.038093 4.734642 14.139399 3.860909 20 C 6.781402 4.586018 4.859904 13.430824 3.839491 21 C 6.055160 2.199263 1.323437 12.334668 3.505954 22 C 2.314530 6.419682 7.936213 7.769213 4.751672 23 C 7.359310 5.197662 4.985598 14.379808 4.327130 24 C 2.448263 6.698672 8.664227 5.391956 5.478783 25 C 6.425595 1.323645 1.353425 11.809730 4.038821 26 C 3.733891 7.902018 9.787732 4.832193 6.777287 27 C 2.826344 6.475881 8.609912 4.833399 5.519623 28 C 4.869046 8.759627 10.727506 3.509553 7.870315 29 C 4.210434 7.492814 9.660624 3.510671 6.812392 30 C 5.062383 8.579463 10.672122 2.592225 7.888479 31 C 6.457099 9.711871 11.821820 1.163351 9.204196 32 H 3.327824 4.926436 5.930674 10.929115 2.141649 33 H 2.984686 2.715743 4.210113 9.390166 2.164436 34 H 4.006436 3.298483 3.917983 11.021333 2.202751 35 H 2.762017 5.289923 7.049397 9.265172 2.817266 36 H 4.038941 5.458561 6.746763 11.018842 2.762232 37 H 3.254826 6.374602 7.828948 10.142634 3.496947 38 H 3.747772 1.949218 4.037715 9.598350 1.929523 39 H 5.196237 3.508270 4.763640 11.353392 2.707017 40 H 7.574467 5.860588 5.259337 14.997471 4.724721 41 H 7.517736 5.178743 5.468275 13.819594 4.711138 42 H 6.390422 3.226983 2.153410 12.946166 3.905686 43 H 3.358200 7.254523 8.675253 7.739525 5.764973 44 H 7.139377 2.102541 2.149114 11.998464 4.873257 45 H 4.092925 8.328575 10.065681 5.636322 7.080225 46 H 2.449505 5.703948 7.891994 5.655194 4.724446 47 H 5.836265 9.723331 11.632834 3.489452 8.857159 48 H 4.844464 7.616603 9.834332 3.491473 7.135322 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.519900 2.521099 0.000000 14 C 1.529687 3.904661 3.063793 0.000000 15 C 1.502587 2.887628 3.853118 2.488857 0.000000 16 C 3.165199 3.069467 1.395166 3.837543 4.485191 17 C 3.556420 3.638540 1.395847 3.606763 4.887933 18 C 3.664610 4.391978 5.858028 4.277852 2.217054 19 C 4.446396 4.371227 2.449705 4.860320 5.826872 20 C 4.736302 4.795444 2.440053 4.672066 6.148684 21 C 4.801592 2.524179 3.399585 5.990572 5.395916 22 C 3.912919 4.496531 6.151301 4.781150 2.437349 23 C 5.072636 5.065339 2.795508 5.186966 6.519528 24 C 4.923101 5.511351 6.978102 5.317748 3.577391 25 C 5.569733 3.464776 4.004741 6.468804 6.134986 26 C 6.153052 6.667040 8.284591 6.581818 4.721999 27 C 5.197016 5.739604 6.963622 5.365326 4.113423 28 C 7.342569 7.790663 9.377592 7.654238 5.969711 29 C 6.558455 7.010397 8.228377 6.631795 5.498998 30 C 7.519750 7.943240 9.356029 7.678973 6.297372 31 C 8.893006 9.264942 10.649472 8.982347 7.707815 32 H 1.094997 2.809823 2.634723 2.155971 2.114427 33 H 2.845446 1.092538 3.455277 4.184000 2.615291 34 H 2.743727 1.088848 2.863496 4.219224 3.066947 35 H 2.162770 4.182372 3.526817 1.090940 2.737016 36 H 2.169427 4.236192 2.690368 1.093214 3.441811 37 H 2.165373 4.704505 4.009723 1.093110 2.733863 38 H 3.224698 2.416609 2.705437 3.781908 3.728810 39 H 3.738425 3.884116 2.130352 3.602693 4.903392 40 H 5.164056 5.049727 3.426895 5.648181 6.477658 41 H 5.618508 5.708882 3.426471 5.373885 7.003766 42 H 4.965364 2.862822 3.707357 6.236407 5.560417 43 H 4.949911 5.357361 7.149921 5.830897 3.498428 44 H 6.419686 4.447502 4.797081 7.182649 6.979112 45 H 6.339439 6.858978 8.567864 6.881368 4.849451 46 H 4.541332 5.120968 6.101641 4.615312 3.704766 47 H 8.284757 8.705037 10.370764 8.626210 6.868523 48 H 7.023325 7.435352 8.466951 6.967786 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616015 6.749819 0.000000 19 C 1.385722 2.785942 7.979230 0.000000 20 C 2.761553 1.391879 8.094458 2.428196 0.000000 21 C 3.429737 4.095851 6.828460 4.139500 4.715426 22 C 6.643310 7.240934 1.373288 8.005485 8.520454 23 C 2.370516 2.387892 8.611001 1.388791 1.387889 24 C 7.875232 7.707180 1.467795 9.227308 9.083157 25 C 4.593738 4.088121 7.273504 5.190193 4.735623 26 C 9.101686 9.074456 2.508411 10.468742 10.447222 27 C 8.044975 7.455840 2.477828 9.343357 8.831475 28 C 10.286764 10.054027 3.777594 11.643882 11.437178 29 C 9.360563 8.614052 3.757830 10.638850 9.975605 30 C 10.406313 9.851865 4.267276 11.724798 11.227271 31 C 11.745562 11.060559 5.696123 13.047260 12.423235 32 H 2.754876 3.848750 4.315791 3.986358 4.821216 33 H 4.123030 4.469501 3.599288 5.447252 5.719869 34 H 2.911260 4.165839 4.695131 4.192884 5.161626 35 H 4.560476 3.809893 4.072285 5.582902 4.971241 36 H 3.376491 2.978580 5.339536 4.162231 3.832177 37 H 4.562154 4.610646 4.326337 5.529885 5.567502 38 H 3.982746 2.872299 4.854452 5.031110 4.184325 39 H 3.354378 1.084380 6.522303 3.870259 2.149937 40 H 2.154407 3.869729 8.646818 1.083833 3.414360 41 H 3.846043 2.167134 8.856207 3.403967 1.084588 42 H 3.336009 4.593928 7.095269 3.971007 5.093127 43 H 7.561428 8.276810 2.219178 8.915163 9.544864 44 H 5.474706 4.613424 7.991500 5.950010 5.147253 45 H 9.242316 9.483058 2.740983 10.614324 10.832013 46 H 7.264321 6.481486 2.664156 8.516891 7.845697 47 H 11.229198 11.091943 4.655978 12.595944 12.474316 48 H 9.686972 8.682666 4.627606 10.907024 10.007196 21 22 23 24 25 21 C 0.000000 22 C 6.845002 0.000000 23 C 4.711902 8.830615 0.000000 24 C 7.843981 2.536931 9.742249 0.000000 25 C 2.088776 7.646950 5.229344 7.989397 0.000000 26 C 8.942833 3.031956 11.056213 1.403336 9.161424 27 C 7.959547 3.767478 9.665129 1.403400 7.748986 28 C 9.986152 4.413394 12.144656 2.424900 9.992325 29 C 9.112831 4.950852 10.887356 2.425464 8.710040 30 C 10.065787 5.213668 12.071549 2.799732 9.789890 31 C 11.299250 6.618846 13.330888 4.228605 10.873256 32 H 4.795747 4.234698 4.850835 5.688861 5.923264 33 H 3.249439 3.771202 6.102929 4.611339 3.889077 34 H 2.646910 4.481960 5.145512 5.960009 4.132204 35 H 6.301985 4.868501 5.727088 4.860582 6.450405 36 H 5.962374 5.803519 4.328075 6.373983 6.413515 37 H 6.875243 4.699525 5.950571 5.373760 7.496200 38 H 3.673786 5.579391 5.080076 5.528079 3.133734 39 H 4.563289 7.204546 3.375758 7.307372 4.117135 40 H 4.626096 8.524103 2.163802 9.959933 5.920974 41 H 5.528919 9.387550 2.146254 9.745207 5.216013 42 H 1.080780 6.910076 4.801666 8.229399 3.148696 43 H 7.575040 1.081149 9.802901 2.946121 8.440435 44 H 3.133947 8.478237 5.777483 8.570711 1.081153 45 H 9.127080 2.741346 11.320244 2.164144 9.570440 46 H 7.298227 4.026472 8.742700 2.147549 6.978014 47 H 10.871422 5.079607 13.145595 3.409910 10.937014 48 H 9.411568 5.892242 11.021981 3.410703 8.778540 26 27 28 29 30 26 C 0.000000 27 C 2.417726 0.000000 28 C 1.385773 2.792060 0.000000 29 C 2.792371 1.386367 2.430085 0.000000 30 C 2.411958 2.411597 1.403151 1.402249 0.000000 31 C 3.717539 3.718129 2.451781 2.452173 1.428874 32 H 6.811242 6.131959 8.076765 7.510304 8.385451 33 H 5.716826 4.881127 6.806472 6.118982 6.982052 34 H 7.005497 6.401258 8.222804 7.712949 8.537650 35 H 6.182631 4.658034 7.120293 5.838370 6.975631 36 H 7.659279 6.337893 8.712961 7.571464 8.677673 37 H 6.512143 5.578475 7.609210 6.822887 7.747804 38 H 6.868414 5.147584 7.712177 6.221536 7.433787 39 H 8.701842 6.876645 9.572270 7.940971 9.237205 40 H 11.144819 10.183103 12.369347 11.506581 12.538428 41 H 11.132201 9.361925 12.046659 10.424389 11.727812 42 H 9.263454 8.506278 10.389146 9.717867 10.598465 43 H 2.930087 4.310248 4.261860 5.311687 5.293930 44 H 9.745318 8.179808 10.467790 9.021952 10.139100 45 H 1.085407 3.406572 2.133994 3.877641 3.390641 46 H 3.395949 1.084793 3.876746 2.150091 3.399812 47 H 2.149841 3.877285 1.085258 3.412023 2.159146 48 H 3.877698 2.150752 3.412128 1.085350 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295741 3.306847 0.000000 34 H 9.899825 2.580934 1.778832 0.000000 35 H 8.215287 3.061753 4.278838 4.722918 0.000000 36 H 9.952636 2.503041 4.740259 4.524240 1.775893 37 H 9.054297 2.485504 4.903846 4.855908 1.774416 38 H 8.597634 4.033053 2.560422 3.472971 3.480703 39 H 10.376863 4.299976 4.507265 4.624593 3.483953 40 H 13.887838 4.520669 6.126481 4.665784 6.465120 41 H 12.858162 5.798285 6.571795 6.165774 5.526685 42 H 11.880011 4.722939 3.644488 2.545666 6.708036 43 H 6.628307 5.173743 4.587987 5.247659 5.931126 44 H 11.127784 6.856593 4.778555 5.183767 7.046726 45 H 4.583594 6.844425 5.935880 7.032719 6.641462 46 H 4.599186 5.558215 4.377749 5.886552 3.815859 47 H 2.672598 8.958695 7.704818 9.070953 8.136027 48 H 2.673288 8.038520 6.602074 8.237497 6.064616 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977266 4.818358 0.000000 39 H 3.115708 4.659050 2.402304 0.000000 40 H 4.978559 6.192728 6.007481 4.954013 0.000000 41 H 4.495355 6.265498 4.738732 2.502602 4.302422 42 H 6.196436 7.013970 4.498300 5.230539 4.220483 43 H 6.849893 5.676924 6.556560 8.259594 9.368160 44 H 7.089106 8.242355 3.652971 4.475314 6.711746 45 H 7.968171 6.712075 7.407130 9.221836 11.202919 46 H 5.510537 4.979358 4.222145 5.847619 9.407386 47 H 9.698083 8.517436 8.749450 10.635295 13.285125 48 H 7.819014 7.243653 6.302759 7.904264 11.831335 41 42 43 44 45 41 H 0.000000 42 H 5.996011 0.000000 43 H 10.430399 7.574213 0.000000 44 H 5.422326 4.165623 9.274288 0.000000 45 H 11.588954 9.326826 2.285491 10.236662 0.000000 46 H 8.331804 7.907950 4.774915 7.380464 4.298010 47 H 13.104237 11.229790 4.720158 11.421554 2.460730 48 H 10.349812 10.106301 6.331256 8.969551 4.962936 46 47 48 46 H 0.000000 47 H 4.961989 0.000000 48 H 2.486306 4.306182 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0576041378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0033074229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3189 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2812 2471. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001132 -0.000001366 -0.000000780 2 9 0.000000676 -0.000000772 0.000000815 3 9 -0.000001335 0.000000866 0.000001629 4 8 -0.000000653 0.000000800 0.000000246 5 7 -0.000001094 0.000000580 0.000002129 6 7 -0.000000725 -0.000000706 -0.000000426 7 7 0.000000094 0.000000073 0.000001975 8 7 0.000000366 -0.000000316 0.000003199 9 7 -0.000001235 0.000000402 -0.000002197 10 6 -0.000000994 0.000000150 0.000000992 11 6 0.000000788 -0.000000661 -0.000000841 12 6 0.000000594 -0.000000958 0.000000298 13 6 -0.000000086 0.000000441 0.000000848 14 6 -0.000000546 0.000000890 -0.000000504 15 6 0.000000581 -0.000000014 -0.000001982 16 6 0.000001271 0.000000009 0.000000762 17 6 -0.000000172 0.000001085 0.000001477 18 6 0.000001230 0.000000032 -0.000000917 19 6 -0.000001380 0.000000038 0.000000251 20 6 -0.000000950 0.000001062 0.000001221 21 6 0.000001250 -0.000000984 0.000002333 22 6 0.000000550 -0.000001613 -0.000001679 23 6 0.000000839 0.000000675 0.000002835 24 6 -0.000000102 -0.000000720 -0.000002074 25 6 0.000000618 -0.000000111 0.000002649 26 6 0.000000072 -0.000000487 -0.000002602 27 6 -0.000000269 -0.000000023 -0.000000271 28 6 -0.000000084 -0.000000301 -0.000003272 29 6 0.000000056 0.000000614 -0.000001362 30 6 -0.000000519 -0.000000076 -0.000001651 31 6 0.000000755 0.000000979 -0.000002747 32 1 0.000000183 -0.000000681 -0.000000189 33 1 0.000000520 -0.000000508 0.000000614 34 1 0.000000567 -0.000000932 0.000000829 35 1 -0.000000702 0.000000832 -0.000000936 36 1 -0.000000636 0.000000587 -0.000000960 37 1 -0.000000149 0.000000064 -0.000001918 38 1 -0.000000249 0.000000765 0.000000989 39 1 -0.000000886 0.000001428 0.000000944 40 1 0.000000601 -0.000000334 0.000001556 41 1 -0.000000992 0.000001753 0.000001802 42 1 0.000000621 -0.000001182 0.000002422 43 1 0.000001148 -0.000001754 -0.000001721 44 1 -0.000000516 0.000000775 0.000003360 45 1 0.000000773 -0.000001409 -0.000001985 46 1 -0.000000638 0.000000718 -0.000001226 47 1 0.000000397 -0.000000829 -0.000002630 48 1 -0.000000770 0.000001124 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003360 RMS 0.000001197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000877 RMS 0.000000229 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -5.91D-11 DEPred=-8.12D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 2.14D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00162 0.00288 0.00371 0.00443 0.00583 Eigenvalues --- 0.00786 0.01016 0.01220 0.01405 0.01516 Eigenvalues --- 0.01816 0.01856 0.01878 0.02046 0.02060 Eigenvalues --- 0.02094 0.02122 0.02129 0.02163 0.02169 Eigenvalues --- 0.02176 0.02182 0.02197 0.02202 0.02204 Eigenvalues --- 0.02223 0.02242 0.02244 0.02254 0.02267 Eigenvalues --- 0.02426 0.02480 0.02510 0.02787 0.04019 Eigenvalues --- 0.04838 0.05080 0.05199 0.05642 0.05653 Eigenvalues --- 0.05688 0.05778 0.06096 0.06620 0.06772 Eigenvalues --- 0.07902 0.08007 0.08459 0.09208 0.12577 Eigenvalues --- 0.14859 0.15227 0.15868 0.15951 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16057 0.16096 0.16272 0.16464 0.17118 Eigenvalues --- 0.17364 0.19338 0.20493 0.21940 0.22151 Eigenvalues --- 0.22614 0.22764 0.23419 0.23911 0.24264 Eigenvalues --- 0.24489 0.24658 0.24868 0.24992 0.25056 Eigenvalues --- 0.25221 0.25334 0.25869 0.26423 0.27684 Eigenvalues --- 0.27855 0.28803 0.29622 0.31115 0.32003 Eigenvalues --- 0.32773 0.33433 0.34225 0.34452 0.34458 Eigenvalues --- 0.34576 0.34642 0.34834 0.35185 0.35341 Eigenvalues --- 0.35352 0.35391 0.35452 0.35499 0.35549 Eigenvalues --- 0.35679 0.35892 0.35938 0.36127 0.36252 Eigenvalues --- 0.36958 0.41373 0.41561 0.42253 0.42485 Eigenvalues --- 0.42963 0.44576 0.44836 0.45274 0.46139 Eigenvalues --- 0.46523 0.46817 0.47413 0.47534 0.48055 Eigenvalues --- 0.49063 0.49408 0.49701 0.51022 0.52145 Eigenvalues --- 0.52565 0.53838 0.55003 0.56523 0.61656 Eigenvalues --- 0.65063 0.65114 1.26644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.27196133D-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: 0.72163 0.27837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30675 0.00000 -0.00000 0.00000 0.00000 3.30675 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 -0.00000 0.00000 0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53619 R5 2.66146 0.00000 0.00000 -0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 -0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 0.00000 2.50093 R14 2.55760 0.00000 -0.00000 0.00000 0.00000 2.55760 R15 2.19842 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89460 -0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61863 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 -0.00000 0.00000 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0.00001 0.00001 -0.76544 D7 1.34564 -0.00000 0.00001 0.00001 0.00001 1.34565 D8 3.00494 0.00000 0.00001 0.00000 0.00001 3.00495 D9 0.01391 0.00000 -0.00000 0.00000 -0.00000 0.01391 D10 -1.01379 -0.00000 -0.00000 -0.00001 -0.00001 -1.01380 D11 1.06479 -0.00000 0.00000 -0.00001 -0.00001 1.06479 D12 3.13355 -0.00000 0.00000 -0.00001 -0.00001 3.13354 D13 1.94247 -0.00000 0.00001 -0.00001 0.00000 1.94247 D14 -2.26213 -0.00000 0.00001 -0.00001 0.00000 -2.26213 D15 -0.19337 -0.00000 0.00001 -0.00001 0.00000 -0.19337 D16 -0.02124 -0.00000 0.00000 -0.00000 0.00000 -0.02124 D17 3.12798 -0.00000 0.00000 -0.00000 -0.00000 3.12798 D18 -2.99234 0.00000 -0.00001 -0.00000 -0.00001 -2.99235 D19 0.15689 -0.00000 -0.00001 -0.00000 -0.00001 0.15688 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D22 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D24 -0.00249 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00252 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 -0.00000 0.00000 0.00000 -3.13605 D81 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D83 3.13562 0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 -0.00000 0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00000 0.00000 -3.12577 D87 3.12984 0.00000 -0.00000 0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96348 0.00000 0.00002 -0.00000 0.00002 -2.96346 D90 0.18045 0.00000 0.00002 0.00000 0.00002 0.18048 D91 0.19365 -0.00000 0.00002 -0.00000 0.00002 0.19367 D92 -2.94560 0.00000 0.00002 -0.00000 0.00002 -2.94558 D93 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D100 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 0.00000 -0.00000 0.00000 0.00000 -0.00671 D108 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D109 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 -0.00000 0.00000 -0.00000 3.13377 D120 -0.00500 0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.196617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645170 2.625596 2 9 0 -3.560376 -0.997007 1.758473 3 9 0 -6.956547 -0.901346 -1.468918 4 8 0 -0.770055 0.266311 -1.211802 5 7 0 -2.127397 1.985370 0.758420 6 7 0 1.553459 -1.072891 0.258503 7 7 0 -1.847143 2.694276 -0.356599 8 7 0 -3.715095 3.485917 0.629580 9 7 0 8.604787 0.948146 -1.738038 10 6 0 -1.495737 -0.219752 -0.106963 11 6 0 -0.874996 -1.587796 0.300825 12 6 0 -1.371136 0.792299 1.060023 13 6 0 -2.971510 -0.418703 -0.465824 14 6 0 -0.802836 -2.540077 -0.894120 15 6 0 0.486431 -1.413611 0.912335 16 6 0 -3.933700 -0.792067 0.472939 17 6 0 -3.419126 -0.218016 -1.772634 18 6 0 2.652037 -0.969288 1.079840 19 6 0 -5.274921 -0.960534 0.168028 20 6 0 -4.754771 -0.376501 -2.130773 21 6 0 -3.248243 2.459391 1.322242 22 6 0 2.407034 -1.242458 2.403196 23 6 0 -5.662756 -0.745287 -1.148023 24 6 0 3.938449 -0.572861 0.494681 25 6 0 -2.827828 3.582712 -0.387842 26 6 0 5.135986 -0.650140 1.222200 27 6 0 3.975491 -0.100831 -0.826434 28 6 0 6.337631 -0.258602 0.653766 29 6 0 5.171998 0.291890 -1.406224 30 6 0 6.360787 0.216259 -0.666386 31 6 0 7.597626 0.619511 -1.257401 32 1 0 -1.535694 -2.012697 1.063685 33 1 0 -0.318967 1.059873 1.182437 34 1 0 -1.749363 0.384432 1.996068 35 1 0 -0.130769 -2.138377 -1.653799 36 1 0 -1.793464 -2.675399 -1.336230 37 1 0 -0.427972 -3.516462 -0.576254 38 1 0 -0.979130 1.217300 -1.286397 39 1 0 -2.687006 0.064180 -2.521129 40 1 0 -5.989051 -1.246829 0.931407 41 1 0 -5.092944 -0.218782 -3.149152 42 1 0 -3.672723 2.036746 2.221838 43 1 0 3.089896 -1.218614 3.241058 44 1 0 -2.894404 4.325746 -1.170376 45 1 0 5.135245 -1.030804 2.238666 46 1 0 3.048564 -0.045093 -1.387215 47 1 0 7.260727 -0.322590 1.220850 48 1 0 5.194266 0.659042 -2.427345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764403 4.686063 0.000000 4 O 4.550913 4.266662 6.300970 0.000000 5 N 4.998602 3.456603 6.051021 2.946068 0.000000 6 N 2.562269 5.329820 8.685253 3.058427 4.811609 7 N 5.874099 4.586313 6.346003 2.790431 1.350688 8 N 7.092981 4.625466 5.844551 4.736012 2.188384 9 N 9.346484 12.806264 15.673167 9.414323 11.067425 10 C 3.817437 2.889068 5.669210 1.408383 2.451621 11 C 2.840908 3.112080 6.370909 2.395155 3.813845 12 C 3.594521 2.912425 6.360880 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826812 14 C 3.952451 4.125694 6.394059 2.824502 4.996501 15 C 1.749859 4.155257 7.831393 2.985441 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230565 3.618770 3.615595 2.750761 3.595790 18 C 2.537307 6.249431 9.941110 4.299888 5.628170 19 C 6.549090 2.338913 2.347543 4.868563 4.351301 20 C 7.389891 4.115561 2.358248 4.139527 4.563876 21 C 5.881062 3.497772 5.730327 4.168021 1.341226 22 C 1.713114 6.007154 10.138357 5.043658 5.803897 23 C 7.500752 3.595982 1.342096 4.996592 4.856931 24 C 3.976587 7.616394 11.075404 5.078022 6.588520 25 C 7.018650 5.110491 6.190462 3.988967 2.087109 26 C 4.704941 8.719784 12.390907 6.453338 7.740655 27 C 4.966001 8.017117 10.980121 4.775301 6.641478 28 C 6.079131 9.986799 13.477911 7.367162 8.758028 29 C 6.285009 9.377149 12.187262 5.945287 7.799661 30 C 6.760637 10.285010 13.388222 7.151845 8.786870 31 C 8.185519 11.670889 14.634948 8.375256 10.025227 32 H 2.798281 2.369324 6.085625 3.310276 4.053127 33 H 3.249205 3.881920 7.411716 2.562343 2.075272 34 H 3.285829 2.290108 6.385462 3.356103 2.058563 35 H 4.398220 4.970768 6.939429 2.527167 5.177896 36 H 4.823020 3.939057 5.460980 3.117131 5.120726 37 H 3.893246 4.648716 7.089286 3.851015 5.910968 38 H 5.148887 4.564781 6.344406 0.976553 2.467737 39 H 6.424233 4.494874 4.502041 2.330214 3.841820 40 H 6.966784 2.577773 2.610932 5.841307 5.038790 41 H 8.342802 5.199921 2.600403 4.761934 5.377906 42 H 5.774132 3.070991 5.747832 4.832164 2.128911 43 H 2.450279 6.817132 11.100250 6.077185 6.606750 44 H 7.961964 6.111741 6.626661 4.581876 3.128245 45 H 4.438191 8.708936 12.648098 6.961380 8.002150 46 H 4.890283 7.381029 10.042016 3.835308 5.959622 47 H 6.784025 10.855420 14.481046 8.411780 9.678708 48 H 7.108607 9.844152 12.288029 6.099582 8.094133 6 7 8 9 10 6 N 0.000000 7 N 5.112142 0.000000 8 N 6.976968 2.255768 0.000000 9 N 7.602104 10.686449 12.799429 0.000000 10 C 3.187320 2.945737 4.381784 10.297814 0.000000 11 C 2.482803 4.439980 5.823813 10.022686 1.556648 12 C 3.560145 2.418867 3.596526 10.362069 1.549720 13 C 4.629034 3.311611 4.122970 11.725930 1.531753 14 C 3.005545 5.364509 6.864074 10.068926 2.546298 15 C 1.296971 4.891881 6.460507 8.860591 2.528490 16 C 5.498524 4.146860 4.286429 12.850308 2.570505 17 C 5.439020 3.599685 4.424630 12.080382 2.544383 18 C 1.375573 5.977264 7.784083 6.859462 4.378851 19 C 6.829904 5.038108 4.734661 14.139393 3.860908 20 C 6.781399 4.586030 4.859913 13.430812 3.839489 21 C 6.055155 2.199263 1.323437 12.334646 3.505954 22 C 2.314530 6.419686 7.936227 7.769215 4.751678 23 C 7.359307 5.197677 4.985614 14.379799 4.327129 24 C 2.448262 6.698652 8.664214 5.391957 5.478781 25 C 6.425580 1.323645 1.353425 11.809684 4.038824 26 C 3.733889 7.902014 9.787737 4.832195 6.777290 27 C 2.826345 6.475835 8.609869 4.833400 5.519612 28 C 4.869045 8.759615 10.727502 3.509553 7.870316 29 C 4.210435 7.492764 9.660575 3.510671 6.812381 30 C 5.062384 8.579432 10.672093 2.592225 7.888475 31 C 6.457100 9.711836 11.821786 1.163351 9.204190 32 H 3.327825 4.926440 5.930682 10.929117 2.141650 33 H 2.984680 2.715737 4.210109 9.390157 2.164436 34 H 4.006439 3.298482 3.917984 11.021331 2.202750 35 H 2.762026 5.289915 7.049389 9.265185 2.817261 36 H 4.038948 5.458568 6.746769 11.018854 2.762234 37 H 3.254831 6.374603 7.828954 10.142642 3.496948 38 H 3.747759 1.949213 4.037709 9.598327 1.929525 39 H 5.196233 3.508272 4.763636 11.353379 2.707016 40 H 7.574465 5.860603 5.259359 14.997465 4.724719 41 H 7.517732 5.178753 5.468279 13.819580 4.711137 42 H 6.390423 3.226984 2.153410 12.946154 3.905684 43 H 3.358200 7.254530 8.675271 7.739525 5.764981 44 H 7.139360 2.102542 2.149114 11.998408 4.873261 45 H 4.092922 8.328588 10.065706 5.636323 7.080234 46 H 2.449509 5.703881 7.891931 5.655194 4.724428 47 H 5.836263 9.723329 11.632841 3.489453 8.857162 48 H 4.844465 7.616535 9.834262 3.491472 7.135306 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529687 3.904661 3.063790 0.000000 15 C 1.502587 2.887631 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837538 4.485192 17 C 3.556421 3.638536 1.395847 3.606761 4.887933 18 C 3.664611 4.391982 5.858028 4.277855 2.217054 19 C 4.446396 4.371226 2.449705 4.860315 5.826874 20 C 4.736303 4.795442 2.440053 4.672062 6.148683 21 C 4.801595 2.524180 3.399586 5.990572 5.395921 22 C 3.912919 4.496545 6.151307 4.781148 2.437350 23 C 5.072636 5.065337 2.795507 5.186961 6.519528 24 C 4.923101 5.511349 6.978099 5.317753 3.577391 25 C 5.569737 3.464775 4.004753 6.468806 6.134983 26 C 6.153050 6.667051 8.284593 6.581814 4.721998 27 C 5.197018 5.739584 6.963612 5.365344 4.113423 28 C 7.342568 7.790669 9.377591 7.654237 5.969710 29 C 6.558457 7.010377 8.228366 6.631812 5.498998 30 C 7.519752 7.943233 9.356023 7.678981 6.297372 31 C 8.893008 9.264934 10.649465 8.982357 7.707816 32 H 1.094997 2.809822 2.634726 2.155971 2.114427 33 H 2.845445 1.092538 3.455276 4.184000 2.615291 34 H 2.743729 1.088849 2.863491 4.219224 3.066955 35 H 2.162769 4.182369 3.526807 1.090940 2.737018 36 H 2.169427 4.236192 2.690367 1.093214 3.441813 37 H 2.165375 4.704507 4.009724 1.093110 2.733863 38 H 3.224699 2.416606 2.705443 3.781910 3.728805 39 H 3.738427 3.884112 2.130352 3.602695 4.903391 40 H 5.164054 5.049725 3.426894 5.648174 6.477658 41 H 5.618508 5.708878 3.426471 5.373882 7.003765 42 H 4.965367 2.862824 3.707352 6.236406 5.560425 43 H 4.949912 5.357377 7.149928 5.830894 3.498429 44 H 6.419690 4.447502 4.797097 7.182653 6.979109 45 H 6.339437 6.859002 8.567871 6.881356 4.849450 46 H 4.541336 5.120932 6.101625 4.615341 3.704767 47 H 8.284755 8.705050 10.370765 8.626204 6.868522 48 H 7.023327 7.435321 8.466935 6.967810 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616016 6.749818 0.000000 19 C 1.385722 2.785942 7.979232 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429745 4.095847 6.828463 4.139508 4.715424 22 C 6.643316 7.240937 1.373288 8.005491 8.520458 23 C 2.370515 2.387892 8.611001 1.388790 1.387889 24 C 7.875231 7.707175 1.467795 9.227307 9.083152 25 C 4.593756 4.088131 7.273494 5.190216 4.735640 26 C 9.101689 9.074454 2.508411 10.468745 10.447219 27 C 8.044966 7.455829 2.477827 9.343349 8.831464 28 C 10.286764 10.054023 3.777593 11.643883 11.437173 29 C 9.360553 8.614039 3.757829 10.638842 9.975593 30 C 10.406308 9.851857 4.267277 11.724794 11.227263 31 C 11.745557 11.060549 5.696124 13.047255 12.423226 32 H 2.754878 3.848754 4.315791 3.986361 4.821220 33 H 4.123028 4.469500 3.599289 5.447252 5.719868 34 H 2.911255 4.165834 4.695141 4.192879 5.161620 35 H 4.560466 3.809882 4.072292 5.582891 4.971227 36 H 3.376484 2.978583 5.339540 4.162223 3.832176 37 H 4.562155 4.610648 4.326337 5.529886 5.567502 38 H 3.982751 2.872305 4.854443 5.031117 4.184332 39 H 3.354378 1.084380 6.522301 3.870259 2.149937 40 H 2.154407 3.869729 8.646819 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336007 4.593917 7.095279 3.971004 5.093115 43 H 7.561437 8.276815 2.219177 8.915172 9.544869 44 H 5.474727 4.613440 7.991487 5.950038 5.147277 45 H 9.242324 9.483060 2.740983 10.614332 10.832014 46 H 7.264307 6.481471 2.664157 8.516878 7.845683 47 H 11.229202 11.091940 4.655977 12.595947 12.474312 48 H 9.686957 8.682649 4.627605 10.907010 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845020 0.000000 23 C 4.711905 8.830620 0.000000 24 C 7.843976 2.536931 9.742246 0.000000 25 C 2.088776 7.646956 5.229366 7.989377 0.000000 26 C 8.942846 3.031958 11.056213 1.403336 9.161419 27 C 7.959515 3.767476 9.665120 1.403399 7.748935 28 C 9.986157 4.413396 12.144653 2.424900 9.992311 29 C 9.112795 4.950851 10.887346 2.425464 8.709984 30 C 10.065771 5.213669 12.071543 2.799733 9.789854 31 C 11.299230 6.618847 13.330881 4.228607 10.873214 32 H 4.795753 4.234697 4.850838 5.688860 5.923272 33 H 3.249439 3.771214 6.102928 4.611337 3.889072 34 H 2.646911 4.481981 5.145505 5.960015 4.132204 35 H 6.301979 4.868503 5.727075 4.860591 6.450398 36 H 5.962376 5.803517 4.328069 6.373988 6.413525 37 H 6.875248 4.699518 5.950572 5.373762 7.496204 38 H 3.673781 5.579391 5.080083 5.528065 3.133730 39 H 4.563280 7.204549 3.375758 7.307365 4.117137 40 H 4.626105 8.524109 2.163803 9.959931 5.920998 41 H 5.528914 9.387553 2.146254 9.745202 5.216027 42 H 1.080780 6.910102 4.801657 8.229402 3.148696 43 H 7.575063 1.081149 9.802908 2.946120 8.440444 44 H 3.133947 8.478240 5.777513 8.570685 1.081153 45 H 9.127112 2.741351 11.320248 2.164144 9.570455 46 H 7.298176 4.026470 8.742687 2.147549 6.977943 47 H 10.871437 5.079609 13.145594 3.409910 10.937011 48 H 9.411515 5.892239 11.021966 3.410703 8.778463 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430083 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131960 8.076764 7.510306 8.385452 33 H 5.716838 4.881103 6.806480 6.118959 6.982045 34 H 7.005515 6.401246 8.222818 7.712936 8.537650 35 H 6.182632 4.658057 7.120296 5.838393 6.975644 36 H 7.659276 6.337912 8.712961 7.571483 8.677683 37 H 6.512132 5.578495 7.609203 6.822906 7.747811 38 H 6.868409 5.147553 7.712166 6.221504 7.433766 39 H 8.701837 6.876633 9.572263 7.940958 9.237195 40 H 11.144822 10.183094 12.369348 11.506571 12.538424 41 H 11.132197 9.361914 12.046652 10.424376 11.727802 42 H 9.263476 8.506255 10.389160 9.717841 10.598459 43 H 2.930091 4.310244 4.261863 5.311684 5.293930 44 H 9.745308 8.179751 10.467770 9.021887 10.139055 45 H 1.085407 3.406571 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295733 3.306843 0.000000 34 H 9.899824 2.580934 1.778833 0.000000 35 H 8.215301 3.061753 4.278838 4.722917 0.000000 36 H 9.952648 2.503041 4.740262 4.524238 1.775893 37 H 9.054305 2.485509 4.903847 4.855913 1.774416 38 H 8.597612 4.033055 2.560419 3.472968 3.480699 39 H 10.376852 4.299981 4.507263 4.624588 3.483944 40 H 13.887833 4.520669 6.126479 4.665777 6.465108 41 H 12.858150 5.798289 6.571794 6.165768 5.526672 42 H 11.880001 4.722944 3.644490 2.545668 6.708029 43 H 6.628307 5.173741 4.588003 5.247683 5.931128 44 H 11.127733 6.856602 4.778549 5.183767 7.046720 45 H 4.583595 6.844422 5.935906 7.032750 6.641454 46 H 4.599187 5.558219 4.377708 5.886527 3.815896 47 H 2.672599 8.958693 7.704832 9.070973 8.136025 48 H 2.673288 8.038522 6.602040 8.237474 6.064646 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977276 4.818358 0.000000 39 H 3.115717 4.659052 2.402309 0.000000 40 H 4.978549 6.192728 6.007487 4.954013 0.000000 41 H 4.495356 6.265498 4.738739 2.502602 4.302423 42 H 6.196433 7.013975 4.498294 5.230525 4.220481 43 H 6.849890 5.676915 6.556561 8.259598 9.368168 44 H 7.089119 8.242360 3.652968 4.475321 6.711775 45 H 7.968161 6.712052 7.407134 9.221836 11.202927 46 H 5.510566 4.979393 4.222099 5.847603 9.407373 47 H 9.698079 8.517422 8.749445 10.635290 13.285128 48 H 7.819040 7.243682 6.302716 7.904246 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995996 0.000000 43 H 10.430403 7.574245 0.000000 44 H 5.422350 4.165623 9.274293 0.000000 45 H 11.588952 9.326867 2.285500 10.236672 0.000000 46 H 8.331791 7.907908 4.774910 7.380387 4.298009 47 H 13.104231 11.229816 4.720161 11.421544 2.460729 48 H 10.349796 10.106258 6.331252 8.969463 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865554 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572917497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029950939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3405. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3423 3132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3402 3142. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000904 -0.000001409 -0.000001047 2 9 0.000000603 -0.000000844 0.000000752 3 9 -0.000000776 0.000000889 0.000001857 4 8 -0.000000243 0.000000714 0.000000371 5 7 0.000000096 -0.000000214 0.000002086 6 7 -0.000000259 -0.000000329 -0.000000837 7 7 0.000000078 0.000000298 0.000002032 8 7 0.000000378 -0.000000260 0.000003116 9 7 -0.000000791 0.000000599 -0.000002356 10 6 -0.000000429 0.000000060 0.000000701 11 6 0.000000337 -0.000000236 -0.000000613 12 6 0.000000516 -0.000000832 0.000000724 13 6 -0.000000115 0.000000393 0.000000810 14 6 -0.000000409 0.000000618 -0.000000879 15 6 0.000000392 -0.000000352 -0.000001168 16 6 0.000000393 -0.000000165 0.000001066 17 6 -0.000000573 0.000001004 0.000001062 18 6 0.000000665 -0.000000603 -0.000001355 19 6 -0.000000408 0.000000010 0.000001030 20 6 -0.000000848 0.000001173 0.000001423 21 6 0.000000641 -0.000000700 0.000002259 22 6 0.000000706 -0.000001328 -0.000001511 23 6 0.000000079 0.000000752 0.000001899 24 6 0.000000051 -0.000000422 -0.000001767 25 6 -0.000000091 0.000000183 0.000002781 26 6 0.000000366 -0.000000712 -0.000002186 27 6 -0.000000236 0.000000268 -0.000001167 28 6 0.000000107 -0.000000496 -0.000002399 29 6 -0.000000466 0.000000549 -0.000001601 30 6 -0.000000365 0.000000139 -0.000001985 31 6 0.000000058 0.000000638 -0.000002503 32 1 0.000000296 -0.000000586 -0.000000413 33 1 0.000000449 -0.000000574 0.000000640 34 1 0.000000682 -0.000000970 0.000000843 35 1 -0.000000636 0.000000824 -0.000001032 36 1 -0.000000531 0.000000674 -0.000000798 37 1 -0.000000236 0.000000252 -0.000001749 38 1 -0.000000402 0.000000693 0.000000993 39 1 -0.000000883 0.000001379 0.000000975 40 1 0.000000401 -0.000000357 0.000001502 41 1 -0.000001046 0.000001754 0.000001715 42 1 0.000000810 -0.000001077 0.000002382 43 1 0.000001141 -0.000001733 -0.000001639 44 1 -0.000000352 0.000000684 0.000003323 45 1 0.000000785 -0.000001304 -0.000002182 46 1 -0.000000466 0.000000648 -0.000001124 47 1 0.000000441 -0.000000818 -0.000002596 48 1 -0.000000813 0.000001123 -0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000064 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -1.82D-11 DEPred=-3.20D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 6.81D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00141 0.00290 0.00373 0.00405 0.00581 Eigenvalues --- 0.00774 0.01022 0.01289 0.01400 0.01516 Eigenvalues --- 0.01816 0.01850 0.01882 0.02045 0.02060 Eigenvalues --- 0.02094 0.02122 0.02129 0.02163 0.02169 Eigenvalues --- 0.02180 0.02183 0.02197 0.02201 0.02207 Eigenvalues --- 0.02223 0.02243 0.02245 0.02254 0.02266 Eigenvalues --- 0.02428 0.02483 0.02511 0.02791 0.04031 Eigenvalues --- 0.04842 0.05120 0.05240 0.05641 0.05656 Eigenvalues --- 0.05688 0.05800 0.06135 0.06637 0.06765 Eigenvalues --- 0.07901 0.08031 0.08458 0.09213 0.12594 Eigenvalues --- 0.14954 0.15314 0.15901 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16055 0.16104 0.16275 0.16474 0.17083 Eigenvalues --- 0.17420 0.19341 0.20487 0.21962 0.22174 Eigenvalues --- 0.22646 0.22804 0.23439 0.23929 0.24232 Eigenvalues --- 0.24520 0.24666 0.24839 0.24994 0.25067 Eigenvalues --- 0.25221 0.25259 0.25871 0.26491 0.27662 Eigenvalues --- 0.27848 0.28900 0.29649 0.31199 0.32062 Eigenvalues --- 0.32793 0.33549 0.34220 0.34453 0.34463 Eigenvalues --- 0.34583 0.34639 0.34834 0.35146 0.35341 Eigenvalues --- 0.35352 0.35411 0.35463 0.35506 0.35551 Eigenvalues --- 0.35624 0.35888 0.35957 0.36092 0.36278 Eigenvalues --- 0.36911 0.41378 0.41582 0.42293 0.42673 Eigenvalues --- 0.43068 0.44622 0.44861 0.45264 0.46073 Eigenvalues --- 0.46518 0.46842 0.47395 0.47520 0.48104 Eigenvalues --- 0.49044 0.49232 0.49546 0.49814 0.52109 Eigenvalues --- 0.52634 0.53856 0.55156 0.56444 0.61042 Eigenvalues --- 0.65270 0.65526 1.26620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.45392419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51587 0.48413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30675 0.00000 -0.00000 0.00000 -0.00000 3.30675 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 -0.00000 0.00000 0.00000 2.55915 R4 2.53619 0.00000 -0.00000 0.00000 0.00000 2.53619 R5 2.66146 0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 -0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 -0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 -0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 -0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 -0.00000 0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 -0.00000 0.00000 -0.00000 1.91233 A5 2.26750 0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87900 -0.00000 -0.00000 -0.00000 -0.00000 1.87900 A10 1.90067 -0.00000 -0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85763 0.00000 -0.00000 0.00000 0.00000 1.85763 A18 1.92553 0.00000 -0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 -0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 -0.00000 0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 0.00000 2.10554 A29 2.03450 0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 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0.00000 1.92721 A55 2.14113 0.00000 -0.00000 0.00000 -0.00000 2.14113 A56 2.21482 -0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 -0.00000 0.00000 0.00000 1.92167 A58 2.10945 0.00000 -0.00000 0.00000 -0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 0.00000 2.25200 A60 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 -0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 -0.00000 0.00000 0.00000 2.12510 A64 2.08204 0.00000 -0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 -0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 -0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 -0.00000 0.00000 0.00000 2.10801 A73 2.07301 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.052863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645158 2.625598 2 9 0 -3.560380 -0.997012 1.758470 3 9 0 -6.956543 -0.901347 -1.468930 4 8 0 -0.770053 0.266321 -1.211794 5 7 0 -2.127405 1.985369 0.758430 6 7 0 1.553461 -1.072890 0.258503 7 7 0 -1.847151 2.694281 -0.356586 8 7 0 -3.715111 3.485907 0.629589 9 7 0 8.604793 0.948125 -1.738047 10 6 0 -1.495737 -0.219748 -0.106959 11 6 0 -0.874994 -1.587792 0.300826 12 6 0 -1.371141 0.792300 1.060031 13 6 0 -2.971508 -0.418700 -0.465824 14 6 0 -0.802833 -2.540070 -0.894122 15 6 0 0.486433 -1.413607 0.912335 16 6 0 -3.933701 -0.792069 0.472935 17 6 0 -3.419122 -0.218010 -1.772635 18 6 0 2.652039 -0.969283 1.079840 19 6 0 -5.274921 -0.960538 0.168020 20 6 0 -4.754766 -0.376496 -2.130777 21 6 0 -3.248256 2.459382 1.322249 22 6 0 2.407035 -1.242447 2.403196 23 6 0 -5.662753 -0.745287 -1.148032 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827841 3.582711 -0.387830 26 6 0 5.135987 -0.650126 1.222203 27 6 0 3.975496 -0.100850 -0.826443 28 6 0 6.337632 -0.258594 0.653767 29 6 0 5.172004 0.291866 -1.406234 30 6 0 6.360791 0.216249 -0.666391 31 6 0 7.597631 0.619494 -1.257409 32 1 0 -1.535691 -2.012696 1.063685 33 1 0 -0.318973 1.059876 1.182447 34 1 0 -1.749367 0.384429 1.996074 35 1 0 -0.130768 -2.138366 -1.653801 36 1 0 -1.793461 -2.675393 -1.336232 37 1 0 -0.427966 -3.516454 -0.576259 38 1 0 -0.979132 1.217309 -1.286388 39 1 0 -2.687001 0.064190 -2.521127 40 1 0 -5.989052 -1.246836 0.931396 41 1 0 -5.092936 -0.218774 -3.149156 42 1 0 -3.672737 2.036732 2.221842 43 1 0 3.089897 -1.218601 3.241059 44 1 0 -2.894418 4.325747 -1.170362 45 1 0 5.135244 -1.030774 2.238675 46 1 0 3.048571 -0.045122 -1.387227 47 1 0 7.260726 -0.322570 1.220855 48 1 0 5.194274 0.659002 -2.427361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998595 3.456601 6.051019 2.946068 0.000000 6 N 2.562269 5.329824 8.685253 3.058428 4.811617 7 N 5.874091 4.586311 6.346001 2.790432 1.350688 8 N 7.092975 4.625460 5.844541 4.736010 2.188384 9 N 9.346484 12.806272 15.673166 9.414326 11.067446 10 C 3.817433 2.889068 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370909 2.395155 3.813845 12 C 3.594514 2.912425 6.360880 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952454 4.125692 6.394056 2.824504 4.996501 15 C 1.749859 4.155260 7.831393 2.985438 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325414 17 C 6.230563 3.618770 3.615595 2.750761 3.595789 18 C 2.537307 6.249436 9.941111 4.299886 5.628176 19 C 6.549093 2.338913 2.347543 4.868563 4.351300 20 C 7.389890 4.115561 2.358248 4.139526 4.563875 21 C 5.881056 3.497766 5.730320 4.168019 1.341226 22 C 1.713114 6.007158 10.138358 5.043652 5.803895 23 C 7.500753 3.595982 1.342096 4.996591 4.856929 24 C 3.976587 7.616400 11.075404 5.078021 6.588530 25 C 7.018643 5.110487 6.190454 3.988966 2.087109 26 C 4.704941 8.719788 12.390907 6.453334 7.740658 27 C 4.966002 8.017126 10.980121 4.775306 6.641501 28 C 6.079131 9.986804 13.477910 7.367160 8.758035 29 C 6.285009 9.377157 12.187261 5.945292 7.799686 30 C 6.760638 10.285018 13.388221 7.151847 8.786887 31 C 8.185519 11.670897 14.634947 8.375259 10.025246 32 H 2.798282 2.369326 6.085628 3.310276 4.053126 33 H 3.249197 3.881920 7.411715 2.562342 2.075272 34 H 3.285823 2.290109 6.385464 3.356103 2.058563 35 H 4.398223 4.970766 6.939423 2.527167 5.177896 36 H 4.823022 3.939054 5.460976 3.117135 5.120726 37 H 3.893252 4.648717 7.089285 3.851015 5.910969 38 H 5.148880 4.564780 6.344404 0.976553 2.467738 39 H 6.424230 4.494874 4.502040 2.330214 3.841819 40 H 6.966788 2.577773 2.610932 5.841306 5.038788 41 H 8.342800 5.199921 2.600403 4.761933 5.377905 42 H 5.774127 3.070983 5.747824 4.832162 2.128911 43 H 2.450279 6.817136 11.100251 6.077179 6.606747 44 H 7.961956 6.111736 6.626651 4.581875 3.128245 45 H 4.438191 8.708938 12.648098 6.961374 8.002144 46 H 4.890284 7.381039 10.042016 3.835318 5.959654 47 H 6.784025 10.855424 14.481045 8.411777 9.678710 48 H 7.108608 9.844162 12.288028 6.099590 8.094165 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976976 2.255767 0.000000 9 N 7.602104 10.686469 12.799456 0.000000 10 C 3.187323 2.945737 4.381781 10.297819 0.000000 11 C 2.482803 4.439980 5.823811 10.022686 1.556649 12 C 3.560152 2.418867 3.596525 10.362084 1.549720 13 C 4.629035 3.311610 4.122964 11.725933 1.531753 14 C 3.005542 5.364510 6.864070 10.068919 2.546298 15 C 1.296971 4.891882 6.460507 8.860591 2.528489 16 C 5.498526 4.146858 4.286421 12.850313 2.570505 17 C 5.439019 3.599683 4.424623 12.080381 2.544383 18 C 1.375573 5.977268 7.784090 6.859462 4.378852 19 C 6.829906 5.038106 4.734652 14.139397 3.860908 20 C 6.781398 4.586028 4.859904 13.430810 3.839489 21 C 6.055163 2.199263 1.323437 12.334670 3.505952 22 C 2.314530 6.419682 7.936227 7.769216 4.751676 23 C 7.359308 5.197675 4.985604 14.379799 4.327128 24 C 2.448262 6.698662 8.664227 5.391957 5.478784 25 C 6.425587 1.323645 1.353426 11.809710 4.038822 26 C 3.733890 7.902015 9.787742 4.832195 6.777290 27 C 2.826344 6.475858 8.609895 4.833400 5.519619 28 C 4.869045 8.759621 10.727512 3.509554 7.870317 29 C 4.210434 7.492790 9.660605 3.510672 6.812389 30 C 5.062384 8.579449 10.672115 2.592225 7.888479 31 C 6.457100 9.711856 11.821812 1.163351 9.204196 32 H 3.327825 4.926439 5.930679 10.929116 2.141650 33 H 2.984690 2.715737 4.210111 9.390174 2.164436 34 H 4.006446 3.298482 3.917984 11.021345 2.202750 35 H 2.762024 5.289916 7.049385 9.265179 2.817260 36 H 4.038946 5.458570 6.746763 11.018848 2.762235 37 H 3.254825 6.374603 7.828950 10.142630 3.496948 38 H 3.747763 1.949214 4.037708 9.598337 1.929525 39 H 5.196231 3.508271 4.763630 11.353377 2.707016 40 H 7.574467 5.860601 5.259349 14.997470 4.724719 41 H 7.517730 5.178751 5.468271 13.819576 4.711136 42 H 6.390430 3.226984 2.153410 12.946178 3.905681 43 H 3.358200 7.254525 8.675270 7.739527 5.764978 44 H 7.139368 2.102542 2.149114 11.998435 4.873260 45 H 4.092923 8.328580 10.065702 5.636323 7.080231 46 H 2.449507 5.703915 7.891965 5.655194 4.724438 47 H 5.836264 9.723330 11.632846 3.489453 8.857162 48 H 4.844464 7.616570 9.834301 3.491472 7.135315 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165199 3.069466 1.395166 3.837536 4.485193 17 C 3.556421 3.638536 1.395847 3.606760 4.887932 18 C 3.664611 4.391987 5.858029 4.277854 2.217055 19 C 4.446397 4.371227 2.449705 4.860312 5.826875 20 C 4.736302 4.795442 2.440053 4.672059 6.148682 21 C 4.801593 2.524179 3.399581 5.990569 5.395922 22 C 3.912919 4.496544 6.151306 4.781149 2.437350 23 C 5.072636 5.065337 2.795507 5.186958 6.519528 24 C 4.923101 5.511358 6.978100 5.317750 3.577391 25 C 5.569736 3.464775 4.004748 6.468804 6.134984 26 C 6.153051 6.667054 8.284592 6.581816 4.721999 27 C 5.197017 5.739602 6.963616 5.365334 4.113422 28 C 7.342568 7.790675 9.377591 7.654237 5.969710 29 C 6.558456 7.010395 8.228370 6.631802 5.498998 30 C 7.519751 7.943246 9.356025 7.678976 6.297372 31 C 8.893008 9.264949 10.649468 8.982351 7.707816 32 H 1.094997 2.809821 2.634728 2.155971 2.114427 33 H 2.845446 1.092538 3.455276 4.184002 2.615293 34 H 2.743730 1.088849 2.863492 4.219225 3.066957 35 H 2.162769 4.182369 3.526804 1.090940 2.737018 36 H 2.169427 4.236192 2.690366 1.093214 3.441813 37 H 2.165375 4.704507 4.009724 1.093110 2.733863 38 H 3.224699 2.416606 2.705442 3.781911 3.728804 39 H 3.738426 3.884112 2.130352 3.602694 4.903390 40 H 5.164055 5.049725 3.426894 5.648171 6.477660 41 H 5.618508 5.708878 3.426470 5.373879 7.003763 42 H 4.965364 2.862824 3.707346 6.236401 5.560426 43 H 4.949912 5.357375 7.149927 5.830896 3.498429 44 H 6.419689 4.447502 4.797092 7.182651 6.979109 45 H 6.339439 6.858998 8.567869 6.881363 4.849452 46 H 4.541334 5.120957 6.101631 4.615325 3.704766 47 H 8.284756 8.705052 10.370765 8.626206 6.868522 48 H 7.023326 7.435345 8.466940 6.967796 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749816 0.000000 19 C 1.385722 2.785942 7.979235 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429738 4.095842 6.828469 4.139501 4.715418 22 C 6.643318 7.240935 1.373288 8.005494 8.520456 23 C 2.370515 2.387892 8.611001 1.388790 1.387889 24 C 7.875234 7.707174 1.467795 9.227309 9.083150 25 C 4.593750 4.088126 7.273499 5.190209 4.735633 26 C 9.101691 9.074451 2.508411 10.468746 10.447217 27 C 8.044971 7.455829 2.477827 9.343352 8.831463 28 C 10.286767 10.054020 3.777594 11.643885 11.437171 29 C 9.360558 8.614039 3.757829 10.638845 9.975592 30 C 10.406312 9.851856 4.267277 11.724797 11.227261 31 C 11.745562 11.060548 5.696124 13.047258 12.423224 32 H 2.754880 3.848756 4.315791 3.986363 4.821222 33 H 4.123028 4.469499 3.599296 5.447252 5.719867 34 H 2.911256 4.165835 4.695147 4.192881 5.161621 35 H 4.560462 3.809877 4.072292 5.582886 4.971222 36 H 3.376480 2.978583 5.339539 4.162219 3.832174 37 H 4.562155 4.610647 4.326334 5.529885 5.567500 38 H 3.982750 2.872304 4.854443 5.031115 4.184330 39 H 3.354378 1.084380 6.522298 3.870259 2.149937 40 H 2.154407 3.869729 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.336000 4.593912 7.095287 3.970996 5.093109 43 H 7.561439 8.276813 2.219177 8.915174 9.544867 44 H 5.474722 4.613434 7.991492 5.950031 5.147270 45 H 9.242325 9.483057 2.740983 10.614333 10.832012 46 H 7.264313 6.481472 2.664156 8.516883 7.845683 47 H 11.229203 11.091937 4.655977 12.595948 12.474310 48 H 9.686963 8.682650 4.627605 10.907014 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845021 0.000000 23 C 4.711898 8.830621 0.000000 24 C 7.843988 2.536932 9.742246 0.000000 25 C 2.088776 7.646954 5.229359 7.989388 0.000000 26 C 8.942851 3.031958 11.056213 1.403336 9.161423 27 C 7.959539 3.767477 9.665121 1.403399 7.748961 28 C 9.986166 4.413396 12.144652 2.424900 9.992319 29 C 9.112822 4.950852 10.887346 2.425464 8.710013 30 C 10.065790 5.213670 12.071543 2.799734 9.789874 31 C 11.299252 6.618848 13.330881 4.228607 10.873238 32 H 4.795750 4.234697 4.850841 5.688860 5.923270 33 H 3.249440 3.771212 6.102927 4.611347 3.889072 34 H 2.646911 4.481981 5.145507 5.960024 4.132204 35 H 6.301975 4.868505 5.727069 4.860589 6.450395 36 H 5.962371 5.803518 4.328065 6.373986 6.413522 37 H 6.875245 4.699520 5.950570 5.373756 7.496202 38 H 3.673780 5.579387 5.080082 5.528068 3.133729 39 H 4.563277 7.204545 3.375758 7.307362 4.117132 40 H 4.626098 8.524112 2.163803 9.959935 5.920991 41 H 5.528909 9.387550 2.146254 9.745198 5.216020 42 H 1.080780 6.910104 4.801650 8.229415 3.148696 43 H 7.575063 1.081149 9.802908 2.946121 8.440441 44 H 3.133947 8.478237 5.777504 8.570697 1.081153 45 H 9.127108 2.741349 11.320248 2.164144 9.570449 46 H 7.298208 4.026471 8.742688 2.147549 6.977978 47 H 10.871442 5.079609 13.145593 3.409910 10.937014 48 H 9.411549 5.892240 11.021967 3.410703 8.778501 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131959 8.076764 7.510305 8.385451 33 H 5.716841 4.881126 6.806486 6.118982 6.982060 34 H 7.005518 6.401262 8.222823 7.712953 8.537663 35 H 6.182634 4.658047 7.120296 5.838382 6.975639 36 H 7.659278 6.337904 8.712961 7.571474 8.677679 37 H 6.512132 5.578478 7.609200 6.822889 7.747801 38 H 6.868407 5.147566 7.712167 6.221518 7.433774 39 H 8.701833 6.876632 9.572259 7.940956 9.237192 40 H 11.144825 10.183099 12.369351 11.506576 12.538428 41 H 11.132193 9.361911 12.046647 10.424372 11.727798 42 H 9.263482 8.506278 10.389171 9.717867 10.598479 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745311 8.179778 10.467778 9.021918 10.139076 45 H 1.085407 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295750 3.306842 0.000000 34 H 9.899838 2.580933 1.778833 0.000000 35 H 8.215295 3.061753 4.278841 4.722917 0.000000 36 H 9.952643 2.503041 4.740263 4.524237 1.775893 37 H 9.054294 2.485510 4.903848 4.855913 1.774416 38 H 8.597621 4.033055 2.560418 3.472968 3.480699 39 H 10.376849 4.299982 4.507262 4.624589 3.483939 40 H 13.887837 4.520671 6.126479 4.665779 6.465103 41 H 12.858146 5.798291 6.571793 6.165769 5.526666 42 H 11.880024 4.722940 3.644492 2.545668 6.708025 43 H 6.628309 5.173742 4.587999 5.247682 5.931130 44 H 11.127758 6.856600 4.778550 5.183767 7.046718 45 H 4.583595 6.844424 5.935901 7.032747 6.641462 46 H 4.599187 5.558217 4.377739 5.886549 3.815878 47 H 2.672599 8.958693 7.704835 9.070976 8.136028 48 H 2.673289 8.038520 6.602069 8.237495 6.064630 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977278 4.818358 0.000000 39 H 3.115719 4.659052 2.402308 0.000000 40 H 4.978544 6.192727 6.007485 4.954013 0.000000 41 H 4.495354 6.265496 4.738737 2.502602 4.302423 42 H 6.196426 7.013971 4.498293 5.230522 4.220472 43 H 6.849891 5.676918 6.556556 8.259594 9.368172 44 H 7.089117 8.242358 3.652968 4.475317 6.711768 45 H 7.968167 6.712061 7.407127 9.221832 11.202929 46 H 5.510553 4.979369 4.222119 5.847603 9.407378 47 H 9.698081 8.517423 8.749443 10.635285 13.285130 48 H 7.819028 7.243659 6.302735 7.904245 11.831325 41 42 43 44 45 41 H 0.000000 42 H 5.995990 0.000000 43 H 10.430401 7.574246 0.000000 44 H 5.422341 4.165623 9.274290 0.000000 45 H 11.588949 9.326865 2.285497 10.236666 0.000000 46 H 8.331788 7.907938 4.774913 7.380423 4.298009 47 H 13.104227 11.229822 4.720161 11.421547 2.460729 48 H 10.349792 10.106291 6.331254 8.969505 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573169154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030202321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3022 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3425 3125. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000945 -0.000001375 -0.000000927 2 9 0.000000579 -0.000000842 0.000000715 3 9 -0.000000800 0.000000887 0.000001849 4 8 -0.000000243 0.000000716 0.000000325 5 7 0.000000139 -0.000000132 0.000001788 6 7 -0.000000037 -0.000000222 -0.000000930 7 7 -0.000000086 0.000000190 0.000002124 8 7 0.000000149 -0.000000157 0.000003053 9 7 -0.000000704 0.000000638 -0.000002395 10 6 -0.000000467 0.000000092 0.000000695 11 6 0.000000185 -0.000000220 -0.000000665 12 6 0.000000476 -0.000000675 0.000000772 13 6 -0.000000211 0.000000307 0.000000832 14 6 -0.000000430 0.000000563 -0.000000922 15 6 0.000000375 -0.000000428 -0.000001114 16 6 0.000000414 -0.000000144 0.000000968 17 6 -0.000000515 0.000000997 0.000001155 18 6 0.000000554 -0.000000632 -0.000001245 19 6 -0.000000298 0.000000016 0.000001106 20 6 -0.000000838 0.000001191 0.000001402 21 6 0.000000817 -0.000000861 0.000002443 22 6 0.000000736 -0.000001363 -0.000001585 23 6 0.000000048 0.000000736 0.000001919 24 6 0.000000053 -0.000000413 -0.000001680 25 6 0.000000213 0.000000132 0.000002828 26 6 0.000000429 -0.000000732 -0.000002180 27 6 -0.000000282 0.000000289 -0.000001249 28 6 0.000000116 -0.000000507 -0.000002383 29 6 -0.000000412 0.000000581 -0.000001600 30 6 -0.000000256 0.000000158 -0.000001981 31 6 -0.000000187 0.000000553 -0.000002405 32 1 0.000000311 -0.000000577 -0.000000423 33 1 0.000000427 -0.000000578 0.000000666 34 1 0.000000694 -0.000001002 0.000000837 35 1 -0.000000611 0.000000842 -0.000001047 36 1 -0.000000507 0.000000692 -0.000000766 37 1 -0.000000236 0.000000265 -0.000001719 38 1 -0.000000353 0.000000700 0.000000999 39 1 -0.000000892 0.000001361 0.000000977 40 1 0.000000382 -0.000000358 0.000001501 41 1 -0.000001073 0.000001754 0.000001671 42 1 0.000000760 -0.000001061 0.000002408 43 1 0.000001096 -0.000001747 -0.000001707 44 1 -0.000000363 0.000000703 0.000003304 45 1 0.000000784 -0.000001318 -0.000002234 46 1 -0.000000461 0.000000668 -0.000001116 47 1 0.000000420 -0.000000840 -0.000002615 48 1 -0.000000837 0.000001153 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000053 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -4.96D-11 DEPred=-9.05D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 3.27D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00156 0.00291 0.00373 0.00406 0.00576 Eigenvalues --- 0.00780 0.01018 0.01243 0.01396 0.01517 Eigenvalues --- 0.01816 0.01855 0.01878 0.02045 0.02060 Eigenvalues --- 0.02098 0.02122 0.02130 0.02163 0.02169 Eigenvalues --- 0.02175 0.02180 0.02197 0.02202 0.02205 Eigenvalues --- 0.02223 0.02243 0.02244 0.02254 0.02266 Eigenvalues --- 0.02430 0.02480 0.02511 0.02790 0.04030 Eigenvalues --- 0.04842 0.05108 0.05246 0.05636 0.05656 Eigenvalues --- 0.05689 0.05798 0.06106 0.06630 0.06748 Eigenvalues --- 0.07855 0.08012 0.08452 0.09217 0.12620 Eigenvalues --- 0.14947 0.15308 0.15896 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16013 Eigenvalues --- 0.16046 0.16115 0.16246 0.16488 0.17042 Eigenvalues --- 0.17324 0.19379 0.20502 0.21918 0.22138 Eigenvalues --- 0.22621 0.22765 0.23430 0.23905 0.24157 Eigenvalues --- 0.24520 0.24667 0.24824 0.24993 0.25044 Eigenvalues --- 0.25249 0.25263 0.25876 0.26409 0.27669 Eigenvalues --- 0.27920 0.28843 0.29637 0.31236 0.32023 Eigenvalues --- 0.32813 0.33568 0.34218 0.34449 0.34452 Eigenvalues --- 0.34591 0.34630 0.34845 0.35148 0.35342 Eigenvalues --- 0.35353 0.35419 0.35471 0.35509 0.35540 Eigenvalues --- 0.35562 0.35891 0.35947 0.36029 0.36327 Eigenvalues --- 0.36873 0.41225 0.41560 0.42304 0.42714 Eigenvalues --- 0.43202 0.44583 0.44906 0.45235 0.46002 Eigenvalues --- 0.46522 0.46832 0.47350 0.47467 0.47905 Eigenvalues --- 0.48575 0.49076 0.49527 0.49975 0.52111 Eigenvalues --- 0.52637 0.53839 0.55166 0.56434 0.60773 Eigenvalues --- 0.65018 0.65783 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.19562579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55617187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30675 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87900 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85763 0.00000 0.00000 0.00000 0.00000 1.85763 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 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1.20887 D48 -3.05210 -0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07976 0.00000 0.00000 -0.00000 -0.00000 0.07976 D50 1.16110 0.00000 0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95028 -0.00000 0.00000 -0.00000 -0.00000 -0.95028 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 -0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98202 -0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07521 -0.00000 0.00000 -0.00000 -0.00000 -3.07521 D57 -1.05167 -0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D59 1.04022 -0.00000 0.00000 -0.00000 -0.00000 1.04022 D60 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06397 0.00000 0.00000 -0.00000 -0.00000 1.06397 D62 -1.02922 -0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88208 0.00000 0.00000 0.00000 0.00000 1.88208 D64 -1.24612 0.00000 0.00000 0.00000 0.00000 -1.24612 D65 -2.23630 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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 0.000013 0.000004 NO Predicted change in Energy=-3.168797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645157 2.625600 2 9 0 -3.560378 -0.997011 1.758472 3 9 0 -6.956544 -0.901350 -1.468924 4 8 0 -0.770053 0.266316 -1.211796 5 7 0 -2.127402 1.985370 0.758424 6 7 0 1.553460 -1.072891 0.258505 7 7 0 -1.847144 2.694278 -0.356594 8 7 0 -3.715105 3.485910 0.629574 9 7 0 8.604790 0.948134 -1.738044 10 6 0 -1.495738 -0.219750 -0.106959 11 6 0 -0.874995 -1.587793 0.300829 12 6 0 -1.371140 0.792301 1.060028 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802835 -2.540073 -0.894117 15 6 0 0.486432 -1.413607 0.912337 16 6 0 -3.933700 -0.792070 0.472938 17 6 0 -3.419124 -0.218013 -1.772633 18 6 0 2.652038 -0.969284 1.079841 19 6 0 -5.274921 -0.960539 0.168024 20 6 0 -4.754768 -0.376500 -2.130775 21 6 0 -3.248253 2.459386 1.322238 22 6 0 2.407035 -1.242447 2.403198 23 6 0 -5.662754 -0.745289 -1.148027 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827832 3.582710 -0.387843 26 6 0 5.135989 -0.650149 1.222196 27 6 0 3.975491 -0.100825 -0.826433 28 6 0 6.337634 -0.258614 0.653761 29 6 0 5.171998 0.291893 -1.406224 30 6 0 6.360789 0.216254 -0.666389 31 6 0 7.597629 0.619502 -1.257406 32 1 0 -1.535692 -2.012696 1.063689 33 1 0 -0.318972 1.059876 1.182444 34 1 0 -1.749368 0.384433 1.996072 35 1 0 -0.130772 -2.138370 -1.653798 36 1 0 -1.793463 -2.675399 -1.336225 37 1 0 -0.427965 -3.516457 -0.576254 38 1 0 -0.979128 1.217305 -1.286390 39 1 0 -2.687003 0.064185 -2.521127 40 1 0 -5.989051 -1.246836 0.931402 41 1 0 -5.092940 -0.218780 -3.149153 42 1 0 -3.672737 2.036739 2.221831 43 1 0 3.089897 -1.218597 3.241060 44 1 0 -2.894407 4.325745 -1.170376 45 1 0 5.135249 -1.030818 2.238660 46 1 0 3.048563 -0.045081 -1.387212 47 1 0 7.260731 -0.322609 1.220842 48 1 0 5.194266 0.659049 -2.427343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550907 4.266662 6.300971 0.000000 5 N 4.998596 3.456605 6.051021 2.946066 0.000000 6 N 2.562269 5.329822 8.685253 3.058426 4.811614 7 N 5.874091 4.586316 6.346006 2.790430 1.350688 8 N 7.092977 4.625465 5.844542 4.736007 2.188384 9 N 9.346484 12.806269 15.673166 9.414324 11.067436 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813845 12 C 3.594516 2.912426 6.360880 2.408142 1.444407 13 C 4.996171 2.372487 4.137592 2.423249 2.826811 14 C 3.952454 4.125690 6.394056 2.824503 4.996500 15 C 1.749860 4.155258 7.831393 2.985438 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230564 3.618770 3.615596 2.750762 3.595788 18 C 2.537307 6.249434 9.941111 4.299885 5.628174 19 C 6.549092 2.338913 2.347543 4.868564 4.351302 20 C 7.389891 4.115561 2.358248 4.139528 4.563875 21 C 5.881059 3.497771 5.730319 4.168017 1.341226 22 C 1.713114 6.007156 10.138357 5.043652 5.803895 23 C 7.500753 3.595982 1.342097 4.996592 4.856930 24 C 3.976587 7.616397 11.075404 5.078020 6.588526 25 C 7.018643 5.110492 6.190460 3.988963 2.087109 26 C 4.704941 8.719788 12.390908 6.453336 7.740665 27 C 4.966001 8.017120 10.980120 4.775299 6.641482 28 C 6.079131 9.986804 13.477911 7.367161 8.758039 29 C 6.285008 9.377151 12.187260 5.945286 7.799667 30 C 6.760637 10.285015 13.388222 7.151845 8.786880 31 C 8.185519 11.670894 14.634948 8.375256 10.025238 32 H 2.798282 2.369324 6.085628 3.310276 4.053127 33 H 3.249198 3.881920 7.411716 2.562341 2.075272 34 H 3.285826 2.290109 6.385463 3.356103 2.058564 35 H 4.398224 4.970763 6.939421 2.527165 5.177893 36 H 4.823022 3.939052 5.460977 3.117137 5.120727 37 H 3.893252 4.648716 7.089287 3.851014 5.910969 38 H 5.148879 4.564781 6.344409 0.976553 2.467736 39 H 6.424232 4.494874 4.502040 2.330216 3.841817 40 H 6.966786 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600403 4.761935 5.377904 42 H 5.774132 3.070987 5.747820 4.832160 2.128911 43 H 2.450279 6.817135 11.100251 6.077179 6.606746 44 H 7.961957 6.111742 6.626659 4.581873 3.128245 45 H 4.438191 8.708941 12.648099 6.961379 8.002161 46 H 4.890283 7.381030 10.042014 3.835305 5.959622 47 H 6.784025 10.855426 14.481046 8.411780 9.678721 48 H 7.108607 9.844154 12.288026 6.099581 8.094137 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976972 2.255767 0.000000 9 N 7.602105 10.686456 12.799443 0.000000 10 C 3.187322 2.945737 4.381779 10.297818 0.000000 11 C 2.482803 4.439979 5.823810 10.022687 1.556649 12 C 3.560150 2.418867 3.596525 10.362079 1.549720 13 C 4.629035 3.311612 4.122963 11.725932 1.531752 14 C 3.005543 5.364509 6.864068 10.068923 2.546298 15 C 1.296971 4.891880 6.460506 8.860591 2.528489 16 C 5.498525 4.146862 4.286424 12.850311 2.570504 17 C 5.439019 3.599685 4.424619 12.080381 2.544383 18 C 1.375573 5.977263 7.784087 6.859462 4.378852 19 C 6.829905 5.038111 4.734655 14.139395 3.860908 20 C 6.781398 4.586031 4.859901 13.430811 3.839489 21 C 6.055160 2.199263 1.323437 12.334660 3.505950 22 C 2.314530 6.419680 7.936227 7.769215 4.751677 23 C 7.359307 5.197679 4.985604 14.379799 4.327128 24 C 2.448262 6.698655 8.664222 5.391958 5.478783 25 C 6.425582 1.323645 1.353426 11.809694 4.038821 26 C 3.733888 7.902020 9.787750 4.832195 6.777293 27 C 2.826346 6.475835 8.609872 4.833400 5.519613 28 C 4.869044 8.759622 10.727517 3.509554 7.870319 29 C 4.210436 7.492766 9.660581 3.510672 6.812384 30 C 5.062384 8.579438 10.672105 2.592225 7.888478 31 C 6.457101 9.711843 11.821800 1.163351 9.204194 32 H 3.327825 4.926440 5.930680 10.929117 2.141651 33 H 2.984687 2.715735 4.210110 9.390168 2.164436 34 H 4.006446 3.298482 3.917984 11.021341 2.202750 35 H 2.762026 5.289911 7.049380 9.265185 2.817258 36 H 4.038947 5.458571 6.746763 11.018853 2.762236 37 H 3.254825 6.374602 7.828950 10.142632 3.496949 38 H 3.747759 1.949211 4.037705 9.598329 1.929525 39 H 5.196232 3.508270 4.763624 11.353378 2.707017 40 H 7.574465 5.860606 5.259355 14.997467 4.724718 41 H 7.517731 5.178753 5.468266 13.819577 4.711137 42 H 6.390430 3.226984 2.153410 12.946171 3.905680 43 H 3.358199 7.254521 8.675270 7.739525 5.764978 44 H 7.139362 2.102542 2.149113 11.998418 4.873259 45 H 4.092920 8.328595 10.065722 5.636324 7.080236 46 H 2.449512 5.703877 7.891928 5.655194 4.724429 47 H 5.836262 9.723338 11.632859 3.489454 8.857166 48 H 4.844466 7.616535 9.834265 3.491472 7.135308 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837535 4.485193 17 C 3.556422 3.638536 1.395847 3.606761 4.887932 18 C 3.664611 4.391986 5.858029 4.277855 2.217054 19 C 4.446396 4.371227 2.449705 4.860311 5.826874 20 C 4.736303 4.795441 2.440053 4.672060 6.148683 21 C 4.801593 2.524179 3.399579 5.990568 5.395922 22 C 3.912919 4.496544 6.151306 4.781149 2.437350 23 C 5.072636 5.065337 2.795507 5.186958 6.519528 24 C 4.923101 5.511356 6.978100 5.317751 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134982 26 C 6.153050 6.667060 8.284594 6.581810 4.721997 27 C 5.197019 5.739588 6.963612 5.365344 4.113423 28 C 7.342567 7.790679 9.377592 7.654233 5.969709 29 C 6.558458 7.010383 8.228366 6.631811 5.498998 30 C 7.519752 7.943241 9.356024 7.678979 6.297372 31 C 8.893008 9.264944 10.649467 8.982354 7.707817 32 H 1.094997 2.809821 2.634729 2.155971 2.114427 33 H 2.845445 1.092538 3.455276 4.184001 2.615292 34 H 2.743731 1.088849 2.863492 4.219225 3.066958 35 H 2.162769 4.182367 3.526802 1.090940 2.737019 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704507 4.009725 1.093110 2.733862 38 H 3.224698 2.416605 2.705445 3.781910 3.728802 39 H 3.738428 3.884111 2.130352 3.602696 4.903391 40 H 5.164053 5.049725 3.426894 5.648170 6.477659 41 H 5.618508 5.708878 3.426470 5.373881 7.003764 42 H 4.965365 2.862824 3.707344 6.236400 5.560428 43 H 4.949912 5.357375 7.149927 5.830896 3.498429 44 H 6.419689 4.447502 4.797094 7.182649 6.979107 45 H 6.339435 6.859011 8.567873 6.881351 4.849449 46 H 4.541338 5.120934 6.101624 4.615344 3.704768 47 H 8.284754 8.705061 10.370767 8.626198 6.868521 48 H 7.023328 7.435326 8.466935 6.967810 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429740 4.095839 6.828468 4.139502 4.715415 22 C 6.643317 7.240936 1.373287 8.005493 8.520457 23 C 2.370515 2.387892 8.611001 1.388790 1.387889 24 C 7.875232 7.707174 1.467794 9.227308 9.083150 25 C 4.593755 4.088125 7.273495 5.190216 4.735635 26 C 9.101692 9.074453 2.508410 10.468747 10.447218 27 C 8.044967 7.455827 2.477827 9.343349 8.831462 28 C 10.286767 10.054022 3.777593 11.643886 11.437172 29 C 9.360554 8.614037 3.757829 10.638842 9.975591 30 C 10.406310 9.851856 4.267277 11.724796 11.227261 31 C 11.745560 11.060549 5.696124 13.047257 12.423224 32 H 2.754879 3.848757 4.315791 3.986363 4.821223 33 H 4.123028 4.469499 3.599294 5.447252 5.719867 34 H 2.911256 4.165834 4.695147 4.192880 5.161620 35 H 4.560459 3.809875 4.072294 5.582884 4.971220 36 H 3.376479 2.978585 5.339540 4.162218 3.832176 37 H 4.562156 4.610649 4.326333 5.529887 5.567503 38 H 3.982752 2.872308 4.854440 5.031119 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869729 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335999 4.593906 7.095288 3.970994 5.093102 43 H 7.561438 8.276813 2.219177 8.915174 9.544868 44 H 5.474727 4.613434 7.991487 5.950038 5.147273 45 H 9.242328 9.483060 2.740982 10.614335 10.832014 46 H 7.264307 6.481468 2.664157 8.516878 7.845680 47 H 11.229205 11.091940 4.655976 12.595950 12.474312 48 H 9.686957 8.682647 4.627605 10.907010 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711896 8.830620 0.000000 24 C 7.843984 2.536931 9.742245 0.000000 25 C 2.088776 7.646952 5.229363 7.989381 0.000000 26 C 8.942859 3.031959 11.056213 1.403336 9.161428 27 C 7.959520 3.767475 9.665119 1.403399 7.748936 28 C 9.986172 4.413396 12.144653 2.424900 9.992321 29 C 9.112803 4.950850 10.887344 2.425464 8.709987 30 C 10.065783 5.213669 12.071542 2.799734 9.789861 31 C 11.299244 6.618848 13.330880 4.228608 10.873223 32 H 4.795751 4.234697 4.850840 5.688860 5.923271 33 H 3.249440 3.771212 6.102927 4.611344 3.889071 34 H 2.646912 4.481983 5.145506 5.960023 4.132204 35 H 6.301971 4.868507 5.727067 4.860592 6.450390 36 H 5.962371 5.803518 4.328066 6.373987 6.413523 37 H 6.875245 4.699519 5.950572 5.373755 7.496201 38 H 3.673777 5.579384 5.080086 5.528063 3.133726 39 H 4.563271 7.204547 3.375758 7.307364 4.117129 40 H 4.626101 8.524111 2.163803 9.959933 5.920998 41 H 5.528904 9.387551 2.146254 9.745199 5.216020 42 H 1.080780 6.910107 4.801645 8.229414 3.148697 43 H 7.575064 1.081149 9.802908 2.946120 8.440439 44 H 3.133947 8.478235 5.777511 8.570688 1.081153 45 H 9.127128 2.741352 11.320249 2.164144 9.570466 46 H 7.298176 4.026469 8.742685 2.147550 6.977939 47 H 10.871455 5.079610 13.145595 3.409910 10.937024 48 H 9.411519 5.892238 11.021964 3.410703 8.778463 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131961 8.076763 7.510306 8.385452 33 H 5.716849 4.881109 6.806491 6.118966 6.982055 34 H 7.005525 6.401251 8.222828 7.712943 8.537660 35 H 6.182630 4.658060 7.120294 5.838394 6.975643 36 H 7.659273 6.337914 8.712958 7.571484 8.677682 37 H 6.512121 5.578490 7.609192 6.822900 7.747802 38 H 6.868408 5.147550 7.712167 6.221503 7.433767 39 H 8.701836 6.876631 9.572262 7.940955 9.237193 40 H 11.144824 10.183095 12.369350 11.506572 12.538426 41 H 11.132195 9.361911 12.046649 10.424373 11.727800 42 H 9.263493 8.506262 10.389178 9.717851 10.598474 43 H 2.930092 4.310242 4.261864 5.311682 5.293930 44 H 9.745316 8.179751 10.467779 9.021889 10.139062 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295744 3.306842 0.000000 34 H 9.899835 2.580935 1.778833 0.000000 35 H 8.215301 3.061753 4.278839 4.722917 0.000000 36 H 9.952648 2.503040 4.740263 4.524238 1.775893 37 H 9.054296 2.485512 4.903847 4.855915 1.774415 38 H 8.597614 4.033055 2.560416 3.472967 3.480696 39 H 10.376851 4.299984 4.507262 4.624588 3.483938 40 H 13.887835 4.520669 6.126478 4.665777 6.465100 41 H 12.858147 5.798292 6.571793 6.165768 5.526664 42 H 11.880018 4.722942 3.644493 2.545669 6.708022 43 H 6.628307 5.173742 4.587998 5.247683 5.931132 44 H 11.127742 6.856601 4.778549 5.183768 7.046712 45 H 4.583596 6.844420 5.935918 7.032761 6.641452 46 H 4.599187 5.558221 4.377711 5.886530 3.815901 47 H 2.672599 8.958691 7.704845 9.070985 8.136023 48 H 2.673289 8.038523 6.602046 8.237479 6.064648 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818358 0.000000 39 H 3.115723 4.659054 2.402312 0.000000 40 H 4.978542 6.192728 6.007489 4.954014 0.000000 41 H 4.495357 6.265499 4.738742 2.502602 4.302423 42 H 6.196425 7.013972 4.498291 5.230516 4.220472 43 H 6.849892 5.676917 6.556552 8.259595 9.368170 44 H 7.089118 8.242357 3.652965 4.475314 6.711776 45 H 7.968156 6.712041 7.407134 9.221835 11.202930 46 H 5.510571 4.979393 4.222094 5.847600 9.407372 47 H 9.698074 8.517409 8.749446 10.635289 13.285131 48 H 7.819043 7.243677 6.302714 7.904243 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995983 0.000000 43 H 10.430402 7.574250 0.000000 44 H 5.422343 4.165623 9.274287 0.000000 45 H 11.588951 9.326886 2.285505 10.236682 0.000000 46 H 8.331787 7.907910 4.774908 7.380381 4.298009 47 H 13.104229 11.229837 4.720162 11.421556 2.460729 48 H 10.349792 10.106265 6.331249 8.969462 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574887353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031920422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2815 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2448 947. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000885 -0.000001444 -0.000001063 2 9 0.000000573 -0.000000841 0.000000748 3 9 -0.000000563 0.000000913 0.000001938 4 8 -0.000000417 0.000000561 0.000000393 5 7 0.000000289 -0.000000293 0.000001869 6 7 -0.000000069 -0.000000288 -0.000001007 7 7 0.000000039 0.000000278 0.000002057 8 7 0.000000357 -0.000000220 0.000003162 9 7 -0.000000565 0.000000689 -0.000002455 10 6 -0.000000089 0.000000072 0.000000535 11 6 0.000000132 -0.000000179 -0.000000519 12 6 0.000000443 -0.000000605 0.000000861 13 6 -0.000000090 0.000000330 0.000000781 14 6 -0.000000371 0.000000484 -0.000001014 15 6 0.000000314 -0.000000395 -0.000001001 16 6 0.000000190 -0.000000179 0.000001023 17 6 -0.000000612 0.000001009 0.000001063 18 6 0.000000424 -0.000000622 -0.000001384 19 6 -0.000000031 0.000000019 0.000001307 20 6 -0.000000745 0.000001206 0.000001467 21 6 0.000000468 -0.000000656 0.000002343 22 6 0.000000782 -0.000001313 -0.000001445 23 6 -0.000000303 0.000000725 0.000001632 24 6 0.000000137 -0.000000377 -0.000001658 25 6 -0.000000136 0.000000190 0.000002890 26 6 0.000000490 -0.000000752 -0.000002081 27 6 -0.000000248 0.000000342 -0.000001469 28 6 0.000000214 -0.000000471 -0.000002372 29 6 -0.000000383 0.000000574 -0.000001551 30 6 -0.000000159 0.000000207 -0.000002107 31 6 -0.000000558 0.000000416 -0.000002221 32 1 0.000000353 -0.000000551 -0.000000501 33 1 0.000000437 -0.000000622 0.000000682 34 1 0.000000695 -0.000000990 0.000000828 35 1 -0.000000610 0.000000845 -0.000001048 36 1 -0.000000507 0.000000716 -0.000000747 37 1 -0.000000269 0.000000301 -0.000001677 38 1 -0.000000437 0.000000701 0.000000988 39 1 -0.000000842 0.000001378 0.000000993 40 1 0.000000325 -0.000000362 0.000001463 41 1 -0.000001082 0.000001749 0.000001676 42 1 0.000000831 -0.000001056 0.000002351 43 1 0.000001132 -0.000001770 -0.000001653 44 1 -0.000000293 0.000000654 0.000003298 45 1 0.000000758 -0.000001286 -0.000002260 46 1 -0.000000459 0.000000623 -0.000001063 47 1 0.000000405 -0.000000813 -0.000002631 48 1 -0.000000835 0.000001106 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001110 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 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 5.78D-11 DEPred=-3.17D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 4.55D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00145 0.00281 0.00372 0.00392 0.00581 Eigenvalues --- 0.00765 0.01020 0.01297 0.01399 0.01516 Eigenvalues --- 0.01816 0.01852 0.01882 0.02045 0.02060 Eigenvalues --- 0.02099 0.02122 0.02129 0.02163 0.02169 Eigenvalues --- 0.02179 0.02181 0.02197 0.02202 0.02208 Eigenvalues --- 0.02223 0.02244 0.02245 0.02254 0.02266 Eigenvalues --- 0.02433 0.02484 0.02512 0.02789 0.04034 Eigenvalues --- 0.04846 0.05127 0.05259 0.05637 0.05658 Eigenvalues --- 0.05689 0.05805 0.06140 0.06644 0.06735 Eigenvalues --- 0.07844 0.08021 0.08454 0.09210 0.12627 Eigenvalues --- 0.14861 0.15342 0.15918 0.15970 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16032 0.16123 0.16224 0.16495 0.17031 Eigenvalues --- 0.17383 0.19357 0.20497 0.21930 0.22164 Eigenvalues --- 0.22636 0.22784 0.23428 0.23927 0.24117 Eigenvalues --- 0.24558 0.24680 0.24825 0.24993 0.25029 Eigenvalues --- 0.25241 0.25285 0.25876 0.26435 0.27695 Eigenvalues --- 0.27923 0.28848 0.29651 0.31251 0.32094 Eigenvalues --- 0.32757 0.33673 0.34214 0.34450 0.34454 Eigenvalues --- 0.34593 0.34629 0.34849 0.35106 0.35342 Eigenvalues --- 0.35354 0.35421 0.35475 0.35496 0.35521 Eigenvalues --- 0.35564 0.35889 0.35945 0.36019 0.36373 Eigenvalues --- 0.36850 0.41134 0.41553 0.42308 0.42722 Eigenvalues --- 0.43064 0.44668 0.44902 0.45242 0.46014 Eigenvalues --- 0.46525 0.46836 0.47321 0.47464 0.47753 Eigenvalues --- 0.48553 0.49072 0.49521 0.50008 0.52107 Eigenvalues --- 0.52624 0.53877 0.55228 0.56345 0.60655 Eigenvalues --- 0.65172 0.66060 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.40450264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44811024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 -0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00001 0.00001 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84976 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76545 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34564 D8 3.00494 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 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-0.00969 D29 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D30 -0.92907 0.00000 0.00000 -0.00001 -0.00001 -0.92907 D31 1.22730 0.00000 0.00000 -0.00001 -0.00001 1.22729 D32 -3.00568 0.00000 0.00000 -0.00001 -0.00001 -3.00568 D33 -2.99935 -0.00000 0.00000 -0.00000 -0.00000 -2.99936 D34 -0.84298 -0.00000 0.00000 -0.00001 -0.00001 -0.84299 D35 1.20723 -0.00000 0.00000 -0.00000 -0.00000 1.20722 D36 1.17626 -0.00000 0.00000 -0.00001 -0.00001 1.17626 D37 -2.95055 -0.00000 0.00000 -0.00001 -0.00001 -2.95056 D38 -0.90034 -0.00000 0.00000 -0.00001 -0.00001 -0.90035 D39 1.23966 0.00000 0.00000 0.00000 0.00000 1.23967 D40 -0.84124 -0.00000 0.00000 0.00001 0.00001 -0.84124 D41 -2.95101 -0.00000 0.00000 0.00001 0.00001 -2.95100 D42 -2.98657 0.00000 0.00000 0.00000 0.00000 -2.98657 D43 1.21571 -0.00000 0.00000 0.00000 0.00000 1.21571 D44 -0.89406 -0.00000 0.00000 0.00001 0.00001 -0.89405 D45 -0.88365 0.00000 0.00000 0.00001 0.00001 -0.88364 D46 -2.96455 0.00000 0.00000 0.00001 0.00001 -2.96455 D47 1.20887 0.00000 0.00000 0.00001 0.00001 1.20887 D48 -3.05210 -0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07976 -0.00000 0.00000 0.00000 0.00000 0.07976 D50 1.16110 -0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 -0.00000 0.00000 0.00000 0.00000 -1.99022 D52 -0.95028 0.00000 0.00000 0.00000 0.00000 -0.95028 D53 2.18157 0.00000 0.00000 0.00000 0.00000 2.18157 D54 1.11608 -0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 -0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07521 -0.00000 0.00000 0.00000 0.00000 -3.07521 D57 -1.05167 0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D59 1.04022 0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 -0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06397 -0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 -0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88208 -0.00000 0.00000 -0.00002 -0.00002 1.88206 D64 -1.24612 -0.00000 0.00000 -0.00002 -0.00002 -1.24614 D65 -2.23630 -0.00000 0.00000 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-0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00001 -0.00001 -3.12578 D87 3.12984 0.00000 0.00000 0.00001 0.00001 3.12985 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96345 -0.00000 0.00000 -0.00007 -0.00007 -2.96351 D90 0.18049 -0.00000 0.00000 -0.00007 -0.00007 0.18042 D91 0.19368 -0.00000 0.00000 -0.00007 -0.00007 0.19361 D92 -2.94557 -0.00000 0.00000 -0.00007 -0.00007 -2.94564 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13930 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12004 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13262 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.957861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645129 2.625598 2 9 0 -3.560386 -0.997026 1.758460 3 9 0 -6.956532 -0.901351 -1.468958 4 8 0 -0.770050 0.266349 -1.211776 5 7 0 -2.127423 1.985367 0.758461 6 7 0 1.553467 -1.072888 0.258499 7 7 0 -1.847170 2.694293 -0.356545 8 7 0 -3.715150 3.485884 0.629621 9 7 0 8.604810 0.948065 -1.738070 10 6 0 -1.495738 -0.219736 -0.106951 11 6 0 -0.874989 -1.587782 0.300821 12 6 0 -1.371152 0.792300 1.060051 13 6 0 -2.971506 -0.418692 -0.465825 14 6 0 -0.802824 -2.540047 -0.894136 15 6 0 0.486437 -1.413596 0.912332 16 6 0 -3.933701 -0.792075 0.472925 17 6 0 -3.419114 -0.217991 -1.772637 18 6 0 2.652043 -0.969273 1.079837 19 6 0 -5.274919 -0.960548 0.168000 20 6 0 -4.754754 -0.376482 -2.130788 21 6 0 -3.248287 2.459357 1.322274 22 6 0 2.407034 -1.242420 2.403197 23 6 0 -5.662745 -0.745287 -1.148051 24 6 0 3.938458 -0.572862 0.494675 25 6 0 -2.827873 3.582709 -0.387790 26 6 0 5.135984 -0.650068 1.222220 27 6 0 3.975515 -0.100922 -0.826472 28 6 0 6.337632 -0.258550 0.653779 29 6 0 5.172025 0.291778 -1.406269 30 6 0 6.360803 0.216219 -0.666406 31 6 0 7.597646 0.619448 -1.257428 32 1 0 -1.535685 -2.012696 1.063676 33 1 0 -0.318986 1.059882 1.182471 34 1 0 -1.749375 0.384418 1.996091 35 1 0 -0.130763 -2.138333 -1.653812 36 1 0 -1.793452 -2.675372 -1.336246 37 1 0 -0.427951 -3.516433 -0.576283 38 1 0 -0.979138 1.217336 -1.286363 39 1 0 -2.686990 0.064219 -2.521123 40 1 0 -5.989053 -1.246857 0.931370 41 1 0 -5.092920 -0.218752 -3.149168 42 1 0 -3.672769 2.036692 2.221860 43 1 0 3.089892 -1.218568 3.241062 44 1 0 -2.894454 4.325753 -1.170314 45 1 0 5.135233 -1.030656 2.238715 46 1 0 3.048597 -0.045238 -1.387273 47 1 0 7.260719 -0.322481 1.220884 48 1 0 5.194305 0.658859 -2.427416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550889 4.266661 6.300970 0.000000 5 N 4.998571 3.456595 6.051018 2.946068 0.000000 6 N 2.562269 5.329835 8.685253 3.058431 4.811636 7 N 5.874067 4.586305 6.345998 2.790433 1.350688 8 N 7.092952 4.625442 5.844520 4.736006 2.188384 9 N 9.346486 12.806292 15.673166 9.414336 11.067498 10 C 3.817420 2.889067 5.669209 1.408382 2.451621 11 C 2.840908 3.112083 6.370908 2.395154 3.813845 12 C 3.594492 2.912424 6.360881 2.408141 1.444407 13 C 4.996164 2.372487 4.137592 2.423248 2.826809 14 C 3.952464 4.125691 6.394049 2.824506 4.996500 15 C 1.749859 4.155266 7.831393 2.985433 4.290558 16 C 5.230959 1.354242 3.594489 3.737267 3.325410 17 C 6.230555 3.618770 3.615595 2.750761 3.595790 18 C 2.537308 6.249446 9.941111 4.299881 5.628186 19 C 6.549093 2.338913 2.347543 4.868563 4.351297 20 C 7.389885 4.115561 2.358248 4.139527 4.563875 21 C 5.881034 3.497750 5.730306 4.168015 1.341226 22 C 1.713114 6.007163 10.138357 5.043637 5.803884 23 C 7.500752 3.595982 1.342096 4.996592 4.856928 24 C 3.976588 7.616412 11.075404 5.078021 6.588554 25 C 7.018619 5.110474 6.190440 3.988963 2.087109 26 C 4.704941 8.719793 12.390905 6.453324 7.740651 27 C 4.966004 8.017150 10.980124 4.775326 6.641572 28 C 6.079132 9.986813 13.477908 7.367154 8.758041 29 C 6.285011 9.377182 12.187263 5.945312 7.799760 30 C 6.760639 10.285035 13.388221 7.151854 8.786929 31 C 8.185521 11.670915 14.634947 8.375267 10.025294 32 H 2.798285 2.369330 6.085631 3.310276 4.053124 33 H 3.249171 3.881921 7.411716 2.562337 2.075272 34 H 3.285800 2.290113 6.385471 3.356102 2.058564 35 H 4.398232 4.970764 6.939411 2.527169 5.177897 36 H 4.823030 3.939049 5.460967 3.117141 5.120725 37 H 3.893271 4.648718 7.089280 3.851016 5.910968 38 H 5.148862 4.564777 6.344400 0.976553 2.467739 39 H 6.424221 4.494874 4.502040 2.330216 3.841822 40 H 6.966791 2.577774 2.610931 5.841306 5.038785 41 H 8.342795 5.199921 2.600403 4.761934 5.377906 42 H 5.774106 3.070963 5.747810 4.832157 2.128911 43 H 2.450277 6.817140 11.100250 6.077162 6.606731 44 H 7.961933 6.111724 6.626634 4.581874 3.128245 45 H 4.438190 8.708936 12.648096 6.961356 8.002107 46 H 4.890287 7.381070 10.042022 3.835355 5.959758 47 H 6.784024 10.855428 14.481041 8.411766 9.678699 48 H 7.108611 9.844192 12.288032 6.099621 8.094266 6 7 8 9 10 6 N 0.000000 7 N 5.112169 0.000000 8 N 6.976995 2.255767 0.000000 9 N 7.602103 10.686525 12.799527 0.000000 10 C 3.187331 2.945738 4.381774 10.297834 0.000000 11 C 2.482803 4.439981 5.823805 10.022684 1.556649 12 C 3.560170 2.418867 3.596525 10.362121 1.549720 13 C 4.629039 3.311608 4.122950 11.725943 1.531752 14 C 3.005534 5.364512 6.864060 10.068900 2.546298 15 C 1.296971 4.891884 6.460508 8.860591 2.528489 16 C 5.498532 4.146853 4.286402 12.850325 2.570504 17 C 5.439018 3.599683 4.424609 12.080382 2.544383 18 C 1.375573 5.977276 7.784103 6.859462 4.378854 19 C 6.829910 5.038102 4.734630 14.139406 3.860907 20 C 6.781396 4.586027 4.859887 13.430808 3.839489 21 C 6.055182 2.199263 1.323437 12.334733 3.505946 22 C 2.314529 6.419669 7.936219 7.769218 4.751668 23 C 7.359309 5.197672 4.985584 14.379801 4.327128 24 C 2.448262 6.698685 8.664257 5.391958 5.478790 25 C 6.425607 1.323645 1.353426 11.809778 4.038817 26 C 3.733894 7.902006 9.787740 4.832194 6.777287 27 C 2.826340 6.475934 8.609977 4.833400 5.519641 28 C 4.869047 8.759625 10.727525 3.509553 7.870318 29 C 4.210431 7.492870 9.660696 3.510672 6.812411 30 C 5.062383 8.579493 10.672171 2.592225 7.888491 31 C 6.457099 9.711907 11.821877 1.163351 9.204209 32 H 3.327824 4.926439 5.930670 10.929114 2.141651 33 H 2.984713 2.715736 4.210114 9.390218 2.164435 34 H 4.006462 3.298482 3.917984 11.021380 2.202752 35 H 2.762017 5.289918 7.049377 9.265160 2.817260 36 H 4.038940 5.458572 6.746750 11.018830 2.762236 37 H 3.254810 6.374605 7.828941 10.142597 3.496949 38 H 3.747774 1.949217 4.037706 9.598364 1.929524 39 H 5.196229 3.508273 4.763621 11.353374 2.707017 40 H 7.574473 5.860596 5.259327 14.997481 4.724719 41 H 7.517726 5.178751 5.468255 13.819568 4.711136 42 H 6.390448 3.226983 2.153410 12.946239 3.905674 43 H 3.358200 7.254506 8.675258 7.739533 5.764968 44 H 7.139386 2.102542 2.149114 11.998508 4.873256 45 H 4.092931 8.328540 10.065664 5.636322 7.080220 46 H 2.449498 5.704031 7.892081 5.655194 4.724474 47 H 5.836267 9.723315 11.632838 3.489453 8.857158 48 H 4.844459 7.616684 9.834426 3.491473 7.135346 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165200 3.069466 1.395165 3.837532 4.485196 17 C 3.556420 3.638538 1.395847 3.606754 4.887929 18 C 3.664612 4.391996 5.858030 4.277852 2.217055 19 C 4.446397 4.371227 2.449705 4.860307 5.826877 20 C 4.736301 4.795443 2.440053 4.672053 6.148680 21 C 4.801588 2.524179 3.399570 5.990560 5.395923 22 C 3.912919 4.496534 6.151301 4.781154 2.437350 23 C 5.072635 5.065339 2.795507 5.186951 6.519528 24 C 4.923101 5.511377 6.978104 5.317742 3.577391 25 C 5.569732 3.464775 4.004738 6.468799 6.134984 26 C 6.153055 6.667049 8.284590 6.581826 4.722001 27 C 5.197012 5.739657 6.963630 5.365300 4.113420 28 C 7.342571 7.790680 9.377591 7.654240 5.969712 29 C 6.558452 7.010451 8.228384 6.631768 5.498996 30 C 7.519750 7.943277 9.356033 7.678960 6.297372 31 C 8.893006 9.264984 10.649476 8.982333 7.707816 32 H 1.094997 2.809820 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743731 1.088848 2.863497 4.219226 3.066960 35 H 2.162769 4.182371 3.526798 1.090940 2.737019 36 H 2.169427 4.236193 2.690363 1.093214 3.441812 37 H 2.165375 4.704508 4.009722 1.093110 2.733862 38 H 3.224699 2.416607 2.705439 3.781912 3.728802 39 H 3.738425 3.884114 2.130352 3.602690 4.903385 40 H 5.164056 5.049726 3.426894 5.648166 6.477664 41 H 5.618506 5.708880 3.426470 5.373872 7.003760 42 H 4.965357 2.862822 3.707334 6.236389 5.560426 43 H 4.949911 5.357361 7.149921 5.830901 3.498428 44 H 6.419686 4.447501 4.797082 7.182646 6.979109 45 H 6.339448 6.858969 8.567862 6.881391 4.849458 46 H 4.541325 5.121039 6.101653 4.615269 3.704761 47 H 8.284760 8.705044 10.370760 8.626218 6.868525 48 H 7.023318 7.435419 8.466961 6.967748 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749813 0.000000 19 C 1.385722 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094453 2.428196 0.000000 21 C 3.429723 4.095833 6.828483 4.139485 4.715407 22 C 6.643319 7.240928 1.373288 8.005495 8.520451 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875241 7.707172 1.467795 9.227315 9.083147 25 C 4.593737 4.088116 7.273510 5.190195 4.735621 26 C 9.101692 9.074445 2.508411 10.468748 10.447211 27 C 8.044988 7.455834 2.477827 9.343365 8.831465 28 C 10.286770 10.054015 3.777594 11.643888 11.437166 29 C 9.360575 8.614044 3.757830 10.638858 9.975593 30 C 10.406323 9.851856 4.267278 11.724805 11.227259 31 C 11.745573 11.060549 5.696124 13.047267 12.423221 32 H 2.754884 3.848758 4.315792 3.986367 4.821225 33 H 4.123029 4.469498 3.599307 5.447253 5.719866 34 H 2.911262 4.165840 4.695155 4.192887 5.161627 35 H 4.560457 3.809867 4.072290 5.582878 4.971210 36 H 3.376474 2.978579 5.339537 4.162210 3.832167 37 H 4.562154 4.610643 4.326329 5.529883 5.567496 38 H 3.982746 2.872300 4.854444 5.031112 4.184327 39 H 3.354378 1.084380 6.522292 3.870260 2.149937 40 H 2.154407 3.869729 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856197 3.403967 1.084588 42 H 3.335982 4.593902 7.095300 3.970978 5.093097 43 H 7.561438 8.276804 2.219178 8.915175 9.544861 44 H 5.474708 4.613423 7.991502 5.950015 5.147256 45 H 9.242322 9.483048 2.740985 10.614332 10.832006 46 H 7.264337 6.481483 2.664156 8.516900 7.845688 47 H 11.229203 11.091930 4.655977 12.595948 12.474302 48 H 9.686985 8.682660 4.627605 10.907030 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845014 0.000000 23 C 4.711884 8.830619 0.000000 24 C 7.844016 2.536932 9.742247 0.000000 25 C 2.088776 7.646943 5.229344 7.989415 0.000000 26 C 8.942849 3.031956 11.056211 1.403336 9.161417 27 C 7.959614 3.767481 9.665127 1.403399 7.749043 28 C 9.986178 4.413396 12.144651 2.424900 9.992328 29 C 9.112904 4.950856 10.887352 2.425464 8.710103 30 C 10.065841 5.213672 12.071545 2.799734 9.789926 31 C 11.299310 6.618851 13.330883 4.228608 10.873299 32 H 4.795742 4.234699 4.850844 5.688860 5.923265 33 H 3.249444 3.771200 6.102928 4.611371 3.889073 34 H 2.646912 4.481972 5.145514 5.960041 4.132204 35 H 6.301968 4.868510 5.727059 4.860582 6.450391 36 H 5.962359 5.803522 4.328057 6.373979 6.413515 37 H 6.875237 4.699529 5.950566 5.373741 7.496197 38 H 3.673778 5.579373 5.080078 5.528078 3.133727 39 H 4.563271 7.204534 3.375758 7.307358 4.117126 40 H 4.626081 8.524117 2.163802 9.959943 5.920976 41 H 5.528899 9.387543 2.146254 9.745193 5.216009 42 H 1.080780 6.910099 4.801635 8.229442 3.148697 43 H 7.575052 1.081149 9.802906 2.946123 8.440425 44 H 3.133947 8.478225 5.777489 8.570723 1.081153 45 H 9.127074 2.741344 11.320245 2.164144 9.570409 46 H 7.298314 4.026476 8.742698 2.147549 6.978099 47 H 10.871436 5.079607 13.145590 3.409910 10.937003 48 H 9.411659 5.892245 11.021975 3.410703 8.778628 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451781 2.452174 1.428874 32 H 6.811245 6.131955 8.076767 7.510300 8.385450 33 H 5.716835 4.881194 6.806492 6.119049 6.982098 34 H 7.005513 6.401311 8.222828 7.713003 8.537692 35 H 6.182646 4.658010 7.120301 5.838346 6.975623 36 H 7.659288 6.337874 8.712964 7.571444 8.677665 37 H 6.512145 5.578425 7.609203 6.822836 7.747774 38 H 6.868398 5.147610 7.712166 6.221562 7.433796 39 H 8.701825 6.876634 9.572251 7.940958 9.237188 40 H 11.144829 10.183113 12.369356 11.506591 12.538438 41 H 11.132185 9.361908 12.046639 10.424368 11.727791 42 H 9.263482 8.506349 10.389184 9.717944 10.598527 43 H 2.930086 4.310254 4.261863 5.311695 5.293937 44 H 9.745304 8.179862 10.467787 9.022013 10.139131 45 H 1.085407 3.406570 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295791 3.306842 0.000000 34 H 9.899871 2.580933 1.778832 0.000000 35 H 8.215277 3.061753 4.278844 4.722919 0.000000 36 H 9.952626 2.503040 4.740265 4.524237 1.775893 37 H 9.054263 2.485511 4.903850 4.855914 1.774415 38 H 8.597647 4.033055 2.560416 3.472970 3.480700 39 H 10.376847 4.299985 4.507260 4.624594 3.483930 40 H 13.887848 4.520675 6.126480 4.665785 6.465096 41 H 12.858139 5.798294 6.571792 6.165775 5.526653 42 H 11.880079 4.722929 3.644496 2.545668 6.708016 43 H 6.628315 5.173743 4.587982 5.247669 5.931136 44 H 11.127823 6.856596 4.778551 5.183768 7.046713 45 H 4.583594 6.844433 5.935866 7.032719 6.641493 46 H 4.599187 5.558208 4.377840 5.886619 3.815811 47 H 2.672599 8.958697 7.704825 9.070967 8.136043 48 H 2.673289 8.038513 6.602157 8.237562 6.064576 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818359 0.000000 39 H 3.115719 4.659048 2.402305 0.000000 40 H 4.978535 6.192726 6.007482 4.954013 0.000000 41 H 4.495349 6.265491 4.738734 2.502601 4.302423 42 H 6.196410 7.013960 4.498291 5.230515 4.220453 43 H 6.849896 5.676929 6.556539 8.259582 9.368177 44 H 7.089111 8.242353 3.652966 4.475310 6.711751 45 H 7.968194 6.712102 7.407102 9.221821 11.202930 46 H 5.510503 4.979285 4.222193 5.847611 9.407397 47 H 9.698093 8.517440 8.749432 10.635275 13.285133 48 H 7.818983 7.243584 6.302800 7.904251 11.831344 41 42 43 44 45 41 H 0.000000 42 H 5.995981 0.000000 43 H 10.430392 7.574238 0.000000 44 H 5.422328 4.165623 9.274273 0.000000 45 H 11.588942 9.326833 2.285482 10.236624 0.000000 46 H 8.331787 7.908036 4.774923 7.380548 4.298009 47 H 13.104217 11.229818 4.720157 11.421534 2.460727 48 H 10.349789 10.106393 6.331265 8.969640 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573981250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031013811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000843 -0.000001302 -0.000001031 2 9 0.000000539 -0.000000840 0.000000621 3 9 -0.000000948 0.000000861 0.000001822 4 8 -0.000000282 0.000000650 0.000000084 5 7 -0.000000241 -0.000000091 0.000001739 6 7 -0.000000090 -0.000000245 -0.000000792 7 7 0.000000034 -0.000000030 0.000001859 8 7 0.000000083 -0.000000274 0.000002794 9 7 -0.000000749 0.000000628 -0.000002376 10 6 -0.000000319 -0.000000025 0.000000903 11 6 0.000000288 -0.000000187 -0.000000691 12 6 0.000000613 -0.000000536 0.000000722 13 6 -0.000000210 0.000000353 0.000000643 14 6 -0.000000469 0.000000455 -0.000000887 15 6 0.000000415 -0.000000413 -0.000001061 16 6 0.000000454 -0.000000211 0.000001277 17 6 -0.000000580 0.000001029 0.000001071 18 6 0.000000472 -0.000000493 -0.000001269 19 6 -0.000000433 0.000000027 0.000001024 20 6 -0.000000943 0.000001136 0.000001461 21 6 0.000001151 -0.000000824 0.000002602 22 6 0.000000811 -0.000001483 -0.000001507 23 6 0.000000341 0.000000819 0.000001878 24 6 0.000000112 -0.000000458 -0.000001742 25 6 0.000000188 0.000000317 0.000003285 26 6 0.000000489 -0.000000691 -0.000002184 27 6 -0.000000342 0.000000295 -0.000001286 28 6 0.000000017 -0.000000583 -0.000002334 29 6 -0.000000393 0.000000598 -0.000001502 30 6 -0.000000220 0.000000176 -0.000002054 31 6 -0.000000130 0.000000591 -0.000002447 32 1 0.000000287 -0.000000579 -0.000000398 33 1 0.000000393 -0.000000522 0.000000707 34 1 0.000000596 -0.000001069 0.000000778 35 1 -0.000000597 0.000000881 -0.000001044 36 1 -0.000000523 0.000000690 -0.000000780 37 1 -0.000000249 0.000000282 -0.000001736 38 1 -0.000000292 0.000000793 0.000001042 39 1 -0.000000855 0.000001339 0.000001041 40 1 0.000000414 -0.000000364 0.000001535 41 1 -0.000001070 0.000001750 0.000001701 42 1 0.000000670 -0.000001013 0.000002391 43 1 0.000001170 -0.000001755 -0.000001738 44 1 -0.000000358 0.000000664 0.000003286 45 1 0.000000759 -0.000001363 -0.000002236 46 1 -0.000000446 0.000000698 -0.000001097 47 1 0.000000449 -0.000000853 -0.000002612 48 1 -0.000000850 0.000001172 -0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001124 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 0.000000089 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 4.41D-11 DEPred=-1.96D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.55D-04 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00147 0.00288 0.00372 0.00391 0.00579 Eigenvalues --- 0.00768 0.01015 0.01254 0.01404 0.01517 Eigenvalues --- 0.01816 0.01868 0.01885 0.02045 0.02059 Eigenvalues --- 0.02121 0.02125 0.02137 0.02165 0.02169 Eigenvalues --- 0.02178 0.02183 0.02197 0.02203 0.02208 Eigenvalues --- 0.02223 0.02244 0.02246 0.02254 0.02267 Eigenvalues --- 0.02435 0.02482 0.02512 0.02789 0.04029 Eigenvalues --- 0.04847 0.05118 0.05243 0.05636 0.05656 Eigenvalues --- 0.05690 0.05795 0.06104 0.06635 0.06721 Eigenvalues --- 0.07813 0.08017 0.08450 0.09202 0.12653 Eigenvalues --- 0.14779 0.15316 0.15914 0.15971 0.15999 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16019 Eigenvalues --- 0.16021 0.16126 0.16214 0.16503 0.17019 Eigenvalues --- 0.17320 0.19387 0.20552 0.21864 0.22129 Eigenvalues --- 0.22609 0.22761 0.23406 0.23906 0.24100 Eigenvalues --- 0.24543 0.24670 0.24818 0.24992 0.25014 Eigenvalues --- 0.25244 0.25311 0.25876 0.26373 0.27705 Eigenvalues --- 0.27914 0.28828 0.29668 0.31256 0.32069 Eigenvalues --- 0.32720 0.33654 0.34216 0.34443 0.34453 Eigenvalues --- 0.34593 0.34629 0.34855 0.35124 0.35342 Eigenvalues --- 0.35355 0.35426 0.35457 0.35503 0.35515 Eigenvalues --- 0.35567 0.35890 0.35936 0.36004 0.36403 Eigenvalues --- 0.36879 0.41128 0.41560 0.42314 0.42736 Eigenvalues --- 0.43137 0.44646 0.44845 0.45229 0.45929 Eigenvalues --- 0.46523 0.46773 0.47173 0.47445 0.47658 Eigenvalues --- 0.48541 0.49070 0.49545 0.50101 0.52127 Eigenvalues --- 0.52647 0.53858 0.55220 0.56324 0.60540 Eigenvalues --- 0.65141 0.66205 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.16373505D-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: 0.37057 0.62943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 -0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 -0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85763 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 -0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 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3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.735670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645146 2.625600 2 9 0 -3.560382 -0.997020 1.758467 3 9 0 -6.956540 -0.901351 -1.468938 4 8 0 -0.770052 0.266328 -1.211788 5 7 0 -2.127411 1.985369 0.758437 6 7 0 1.553463 -1.072889 0.258503 7 7 0 -1.847154 2.694284 -0.356576 8 7 0 -3.715121 3.485903 0.629591 9 7 0 8.604798 0.948108 -1.738055 10 6 0 -1.495739 -0.219745 -0.106956 11 6 0 -0.874992 -1.587789 0.300827 12 6 0 -1.371146 0.792301 1.060037 13 6 0 -2.971508 -0.418699 -0.465824 14 6 0 -0.802830 -2.540064 -0.894123 15 6 0 0.486434 -1.413602 0.912336 16 6 0 -3.933701 -0.792074 0.472932 17 6 0 -3.419120 -0.218005 -1.772634 18 6 0 2.652041 -0.969279 1.079840 19 6 0 -5.274921 -0.960544 0.168014 20 6 0 -4.754763 -0.376493 -2.130780 21 6 0 -3.248267 2.459377 1.322251 22 6 0 2.407035 -1.242437 2.403198 23 6 0 -5.662751 -0.745289 -1.148036 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827846 3.582711 -0.387823 26 6 0 5.135988 -0.650119 1.222204 27 6 0 3.975500 -0.100861 -0.826448 28 6 0 6.337634 -0.258591 0.653767 29 6 0 5.172009 0.291850 -1.406240 30 6 0 6.360795 0.216240 -0.666396 31 6 0 7.597636 0.619481 -1.257415 32 1 0 -1.535688 -2.012696 1.063685 33 1 0 -0.318979 1.059879 1.182456 34 1 0 -1.749374 0.384428 1.996079 35 1 0 -0.130769 -2.138355 -1.653803 36 1 0 -1.793458 -2.675391 -1.336231 37 1 0 -0.427957 -3.516447 -0.576264 38 1 0 -0.979131 1.217316 -1.286379 39 1 0 -2.686999 0.064200 -2.521125 40 1 0 -5.989052 -1.246847 0.931389 41 1 0 -5.092933 -0.218768 -3.149159 42 1 0 -3.672751 2.036724 2.221841 43 1 0 3.089897 -1.218588 3.241060 44 1 0 -2.894422 4.325750 -1.170353 45 1 0 5.135244 -1.030758 2.238680 46 1 0 3.048576 -0.045138 -1.387235 47 1 0 7.260727 -0.322562 1.220857 48 1 0 5.194280 0.658979 -2.427370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550901 4.266662 6.300970 0.000000 5 N 4.998588 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811623 7 N 5.874083 4.586315 6.346004 2.790431 1.350688 8 N 7.092969 4.625462 5.844537 4.736008 2.188384 9 N 9.346485 12.806279 15.673166 9.414329 11.067461 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594508 2.912426 6.360880 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952458 4.125689 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985436 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230562 3.618770 3.615596 2.750761 3.595788 18 C 2.537307 6.249439 9.941112 4.299884 5.628180 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563874 21 C 5.881051 3.497768 5.730316 4.168017 1.341226 22 C 1.713114 6.007160 10.138359 5.043648 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616404 11.075404 5.078021 6.588538 25 C 7.018635 5.110490 6.190455 3.988964 2.087109 26 C 4.704941 8.719791 12.390907 6.453333 7.740662 27 C 4.966002 8.017132 10.980122 4.775310 6.641517 28 C 6.079131 9.986809 13.477910 7.367159 8.758042 29 C 6.285009 9.377164 12.187262 5.945297 7.799703 30 C 6.760638 10.285023 13.388222 7.151849 8.786900 31 C 8.185520 11.670903 14.634948 8.375261 10.025261 32 H 2.798283 2.369325 6.085631 3.310276 4.053127 33 H 3.249188 3.881921 7.411715 2.562341 2.075272 34 H 3.285819 2.290110 6.385463 3.356103 2.058563 35 H 4.398228 4.970762 6.939416 2.527165 5.177894 36 H 4.823025 3.939048 5.460974 3.117139 5.120727 37 H 3.893259 4.648716 7.089287 3.851014 5.910969 38 H 5.148872 4.564781 6.344406 0.976553 2.467737 39 H 6.424229 4.494874 4.502040 2.330215 3.841817 40 H 6.966788 2.577772 2.610933 5.841306 5.038790 41 H 8.342800 5.199921 2.600403 4.761934 5.377903 42 H 5.774125 3.070984 5.747817 4.832160 2.128911 43 H 2.450278 6.817138 11.100253 6.077174 6.606744 44 H 7.961948 6.111740 6.626654 4.581874 3.128245 45 H 4.438191 8.708940 12.648099 6.961371 8.002144 46 H 4.890285 7.381046 10.042018 3.835325 5.959674 47 H 6.784024 10.855427 14.481045 8.411776 9.678715 48 H 7.108608 9.844169 12.288029 6.099597 8.094186 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976981 2.255767 0.000000 9 N 7.602104 10.686483 12.799475 0.000000 10 C 3.187326 2.945738 4.381779 10.297825 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560158 2.418867 3.596525 10.362097 1.549720 13 C 4.629037 3.311611 4.122961 11.725937 1.531752 14 C 3.005540 5.364510 6.864067 10.068914 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498528 4.146861 4.286421 12.850317 2.570504 17 C 5.439020 3.599684 4.424616 12.080382 2.544383 18 C 1.375573 5.977269 7.784094 6.859462 4.378853 19 C 6.829907 5.038110 4.734651 14.139400 3.860908 20 C 6.781398 4.586029 4.859897 13.430810 3.839489 21 C 6.055169 2.199263 1.323437 12.334689 3.505950 22 C 2.314530 6.419677 7.936226 7.769216 4.751675 23 C 7.359308 5.197677 4.985599 14.379800 4.327128 24 C 2.448262 6.698667 8.664236 5.391958 5.478787 25 C 6.425591 1.323645 1.353426 11.809725 4.038821 26 C 3.733890 7.902016 9.787747 4.832195 6.777292 27 C 2.826344 6.475872 8.609912 4.833400 5.519625 28 C 4.869045 8.759624 10.727521 3.509554 7.870320 29 C 4.210434 7.492805 9.660624 3.510671 6.812395 30 C 5.062384 8.579459 10.672130 2.592225 7.888484 31 C 6.457100 9.711868 11.821829 1.163351 9.204201 32 H 3.327824 4.926440 5.930679 10.929115 2.141651 33 H 2.984698 2.715736 4.210111 9.390190 2.164436 34 H 4.006454 3.298482 3.917984 11.021359 2.202750 35 H 2.762023 5.289913 7.049379 9.265176 2.817258 36 H 4.038945 5.458573 6.746761 11.018845 2.762236 37 H 3.254818 6.374603 7.828949 10.142617 3.496949 38 H 3.747764 1.949213 4.037706 9.598342 1.929525 39 H 5.196231 3.508269 4.763622 11.353377 2.707017 40 H 7.574468 5.860604 5.259350 14.997473 4.724718 41 H 7.517730 5.178751 5.468262 13.819574 4.711136 42 H 6.390438 3.226984 2.153410 12.946199 3.905679 43 H 3.358199 7.254518 8.675268 7.739528 5.764976 44 H 7.139371 2.102542 2.149113 11.998450 4.873259 45 H 4.092924 8.328576 10.065702 5.636323 7.080231 46 H 2.449507 5.703934 7.891986 5.655193 4.724447 47 H 5.836264 9.723330 11.632852 3.489454 8.857164 48 H 4.844464 7.616591 9.834325 3.491472 7.135323 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485194 17 C 3.556422 3.638535 1.395847 3.606759 4.887931 18 C 3.664611 4.391991 5.858030 4.277853 2.217055 19 C 4.446397 4.371227 2.449705 4.860309 5.826876 20 C 4.736303 4.795441 2.440053 4.672058 6.148683 21 C 4.801593 2.524179 3.399578 5.990566 5.395923 22 C 3.912919 4.496543 6.151306 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186956 6.519528 24 C 4.923101 5.511366 6.978102 5.317747 3.577391 25 C 5.569735 3.464775 4.004748 6.468802 6.134983 26 C 6.153052 6.667058 8.284593 6.581815 4.721999 27 C 5.197017 5.739616 6.963620 5.365327 4.113422 28 C 7.342568 7.790681 9.377593 7.654235 5.969711 29 C 6.558456 7.010410 8.228374 6.631795 5.498998 30 C 7.519751 7.943257 9.356028 7.678971 6.297372 31 C 8.893008 9.264961 10.649471 8.982346 7.707816 32 H 1.094997 2.809821 2.634730 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184002 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066960 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416605 2.705443 3.781911 3.728801 39 H 3.738428 3.884111 2.130352 3.602695 4.903390 40 H 5.164054 5.049725 3.426894 5.648168 6.477661 41 H 5.618509 5.708877 3.426470 5.373879 7.003763 42 H 4.965364 2.862824 3.707342 6.236398 5.560429 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447502 4.797093 7.182650 6.979108 45 H 6.339440 6.858998 8.567870 6.881365 4.849453 46 H 4.541334 5.120975 6.101636 4.615316 3.704766 47 H 8.284756 8.705057 10.370765 8.626205 6.868522 48 H 7.023325 7.435362 8.466945 6.967787 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749816 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095837 6.828475 4.139499 4.715412 22 C 6.643319 7.240934 1.373288 8.005495 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707174 1.467795 9.227311 9.083150 25 C 4.593752 4.088123 7.273501 5.190212 4.735631 26 C 9.101693 9.074451 2.508411 10.468748 10.447216 27 C 8.044975 7.455830 2.477827 9.343356 8.831464 28 C 10.286769 10.054020 3.777593 11.643887 11.437171 29 C 9.360563 8.614041 3.757830 10.638849 9.975592 30 C 10.406316 9.851857 4.267277 11.724800 11.227261 31 C 11.745566 11.060549 5.696124 13.047262 12.423224 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123029 4.469498 3.599301 5.447252 5.719866 34 H 2.911257 4.165834 4.695153 4.192881 5.161620 35 H 4.560457 3.809871 4.072293 5.582880 4.971215 36 H 3.376476 2.978585 5.339539 4.162215 3.832175 37 H 4.562155 4.610649 4.326330 5.529886 5.567502 38 H 3.982751 2.872305 4.854441 5.031117 4.184332 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335996 4.593905 7.095295 3.970991 5.093100 43 H 7.561440 8.276811 2.219177 8.915176 9.544866 44 H 5.474724 4.613432 7.991493 5.950034 5.147269 45 H 9.242326 9.483056 2.740983 10.614335 10.832012 46 H 7.264319 6.481475 2.664157 8.516887 7.845684 47 H 11.229205 11.091937 4.655977 12.595950 12.474309 48 H 9.686968 8.682652 4.627605 10.907018 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711893 8.830621 0.000000 24 C 7.843998 2.536932 9.742247 0.000000 25 C 2.088776 7.646950 5.229359 7.989394 0.000000 26 C 8.942857 3.031958 11.056213 1.403336 9.161424 27 C 7.959556 3.767478 9.665122 1.403399 7.748975 28 C 9.986176 4.413396 12.144653 2.424900 9.992324 29 C 9.112841 4.950852 10.887348 2.425464 8.710030 30 C 10.065806 5.213670 12.071544 2.799734 9.789886 31 C 11.299270 6.618849 13.330882 4.228608 10.873252 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771210 6.102927 4.611357 3.889071 34 H 2.646911 4.481983 5.145506 5.960033 4.132204 35 H 6.301970 4.868509 5.727063 4.860588 6.450390 36 H 5.962368 5.803519 4.328063 6.373984 6.413523 37 H 6.875244 4.699521 5.950571 5.373747 7.496201 38 H 3.673777 5.579381 5.080083 5.528069 3.133727 39 H 4.563270 7.204543 3.375758 7.307362 4.117127 40 H 4.626097 8.524114 2.163803 9.959937 5.920995 41 H 5.528902 9.387549 2.146254 9.745197 5.216017 42 H 1.080780 6.910108 4.801642 8.229427 3.148697 43 H 7.575063 1.081149 9.802908 2.946121 8.440435 44 H 3.133947 8.478233 5.777506 8.570701 1.081153 45 H 9.127110 2.741349 11.320248 2.164144 9.570445 46 H 7.298228 4.026472 8.742691 2.147549 6.977998 47 H 10.871450 5.079608 13.145593 3.409910 10.937016 48 H 9.411572 5.892241 11.021968 3.410703 8.778524 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131959 8.076764 7.510304 8.385451 33 H 5.716847 4.881143 6.806495 6.119000 6.982074 34 H 7.005525 6.401277 8.222832 7.712969 8.537675 35 H 6.182637 4.658042 7.120297 5.838377 6.975636 36 H 7.659278 6.337899 8.712960 7.571470 8.677676 37 H 6.512128 5.578464 7.609193 6.822874 7.747789 38 H 6.868405 5.147572 7.712167 6.221525 7.433778 39 H 8.701832 6.876632 9.572258 7.940957 9.237192 40 H 11.144827 10.183102 12.369353 11.506580 12.538431 41 H 11.132192 9.361910 12.046646 10.424371 11.727797 42 H 9.263492 8.506296 10.389183 9.717887 10.598496 43 H 2.930090 4.310247 4.261863 5.311687 5.293932 44 H 9.745311 8.179792 10.467782 9.021934 10.139087 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295765 3.306842 0.000000 34 H 9.899852 2.580934 1.778833 0.000000 35 H 8.215292 3.061753 4.278842 4.722918 0.000000 36 H 9.952640 2.503040 4.740265 4.524237 1.775893 37 H 9.054281 2.485512 4.903848 4.855915 1.774415 38 H 8.597626 4.033055 2.560416 3.472968 3.480696 39 H 10.376850 4.299986 4.507261 4.624588 3.483935 40 H 13.887841 4.520672 6.126479 4.665779 6.465097 41 H 12.858145 5.798295 6.571792 6.165768 5.526660 42 H 11.880043 4.722940 3.644494 2.545669 6.708020 43 H 6.628310 5.173742 4.587995 5.247683 5.931134 44 H 11.127771 6.856601 4.778549 5.183767 7.046712 45 H 4.583595 6.844425 5.935901 7.032750 6.641468 46 H 4.599186 5.558217 4.377762 5.886566 3.815869 47 H 2.672599 8.958693 7.704840 9.070982 8.136031 48 H 2.673289 8.038519 6.602090 8.237512 6.064622 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818358 0.000000 39 H 3.115725 4.659054 2.402309 0.000000 40 H 4.978538 6.192728 6.007487 4.954014 0.000000 41 H 4.495357 6.265499 4.738739 2.502602 4.302423 42 H 6.196422 7.013971 4.498291 5.230515 4.220468 43 H 6.849893 5.676920 6.556548 8.259591 9.368174 44 H 7.089119 8.242357 3.652966 4.475312 6.711772 45 H 7.968169 6.712061 7.407122 9.221831 11.202931 46 H 5.510547 4.979352 4.222131 5.847605 9.407382 47 H 9.698081 8.517418 8.749441 10.635284 13.285132 48 H 7.819021 7.243641 6.302746 7.904246 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995981 0.000000 43 H 10.430400 7.574250 0.000000 44 H 5.422339 4.165623 9.274283 0.000000 45 H 11.588949 9.326870 2.285496 10.236661 0.000000 46 H 8.331788 7.907959 4.774914 7.380442 4.298010 47 H 13.104225 11.229833 4.720160 11.421548 2.460728 48 H 10.349791 10.106314 6.331255 8.969527 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572180691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029213780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 263 162. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000902 -0.000001444 -0.000001043 2 9 0.000000595 -0.000000850 0.000000747 3 9 -0.000000578 0.000000907 0.000001937 4 8 -0.000000376 0.000000655 0.000000394 5 7 0.000000135 -0.000000309 0.000001884 6 7 -0.000000027 -0.000000234 -0.000001057 7 7 0.000000102 0.000000258 0.000002029 8 7 0.000000290 -0.000000313 0.000003262 9 7 -0.000000597 0.000000670 -0.000002444 10 6 -0.000000118 0.000000067 0.000000485 11 6 0.000000079 -0.000000150 -0.000000533 12 6 0.000000437 -0.000000595 0.000000877 13 6 -0.000000196 0.000000302 0.000000825 14 6 -0.000000370 0.000000491 -0.000001025 15 6 0.000000375 -0.000000422 -0.000000968 16 6 0.000000208 -0.000000151 0.000000917 17 6 -0.000000591 0.000000992 0.000001120 18 6 0.000000367 -0.000000676 -0.000001410 19 6 0.000000000 0.000000015 0.000001339 20 6 -0.000000714 0.000001215 0.000001454 21 6 0.000000563 -0.000000656 0.000002406 22 6 0.000000767 -0.000001298 -0.000001386 23 6 -0.000000348 0.000000719 0.000001651 24 6 0.000000204 -0.000000367 -0.000001628 25 6 -0.000000045 0.000000199 0.000002798 26 6 0.000000450 -0.000000762 -0.000002063 27 6 -0.000000299 0.000000327 -0.000001444 28 6 0.000000187 -0.000000501 -0.000002301 29 6 -0.000000413 0.000000584 -0.000001596 30 6 -0.000000192 0.000000203 -0.000002101 31 6 -0.000000409 0.000000473 -0.000002286 32 1 0.000000336 -0.000000546 -0.000000482 33 1 0.000000435 -0.000000603 0.000000684 34 1 0.000000707 -0.000001007 0.000000818 35 1 -0.000000620 0.000000841 -0.000001033 36 1 -0.000000499 0.000000721 -0.000000740 37 1 -0.000000267 0.000000297 -0.000001669 38 1 -0.000000374 0.000000682 0.000001000 39 1 -0.000000866 0.000001358 0.000001001 40 1 0.000000318 -0.000000362 0.000001457 41 1 -0.000001095 0.000001749 0.000001662 42 1 0.000000837 -0.000001046 0.000002304 43 1 0.000001114 -0.000001760 -0.000001685 44 1 -0.000000300 0.000000685 0.000003264 45 1 0.000000758 -0.000001295 -0.000002291 46 1 -0.000000474 0.000000634 -0.000001061 47 1 0.000000430 -0.000000823 -0.000002637 48 1 -0.000000829 0.000001125 -0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001110 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 0.000000024 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -3.00D-11 DEPred=-3.74D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 9.90D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00134 0.00272 0.00371 0.00384 0.00586 Eigenvalues --- 0.00759 0.01017 0.01301 0.01406 0.01517 Eigenvalues --- 0.01815 0.01860 0.01887 0.02045 0.02060 Eigenvalues --- 0.02115 0.02123 0.02130 0.02164 0.02169 Eigenvalues --- 0.02179 0.02188 0.02197 0.02202 0.02215 Eigenvalues --- 0.02224 0.02244 0.02247 0.02254 0.02267 Eigenvalues --- 0.02436 0.02485 0.02513 0.02791 0.04034 Eigenvalues --- 0.04846 0.05133 0.05259 0.05637 0.05658 Eigenvalues --- 0.05689 0.05798 0.06146 0.06650 0.06704 Eigenvalues --- 0.07829 0.08026 0.08454 0.09196 0.12667 Eigenvalues --- 0.14731 0.15383 0.15928 0.15969 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16026 0.16123 0.16208 0.16510 0.17013 Eigenvalues --- 0.17366 0.19364 0.20527 0.21904 0.22156 Eigenvalues --- 0.22631 0.22774 0.23405 0.23928 0.24061 Eigenvalues --- 0.24567 0.24676 0.24835 0.24993 0.25006 Eigenvalues --- 0.25246 0.25330 0.25877 0.26402 0.27714 Eigenvalues --- 0.27905 0.28834 0.29669 0.31267 0.32114 Eigenvalues --- 0.32711 0.33752 0.34212 0.34445 0.34453 Eigenvalues --- 0.34596 0.34634 0.34858 0.35133 0.35342 Eigenvalues --- 0.35355 0.35426 0.35452 0.35501 0.35516 Eigenvalues --- 0.35568 0.35887 0.35920 0.36011 0.36454 Eigenvalues --- 0.36842 0.41120 0.41561 0.42316 0.42759 Eigenvalues --- 0.43042 0.44678 0.44859 0.45264 0.45984 Eigenvalues --- 0.46522 0.46821 0.47192 0.47455 0.47635 Eigenvalues --- 0.48670 0.49087 0.49555 0.50173 0.52139 Eigenvalues --- 0.52655 0.53884 0.55211 0.56301 0.60559 Eigenvalues --- 0.65178 0.66456 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.38380080D-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: 0.80858 0.19142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 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0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D100 3.13930 0.00000 0.00000 -0.00000 -0.00000 3.13930 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 0.00000 -0.00000 0.02389 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 -0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.481473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645136 2.625601 2 9 0 -3.560383 -0.997026 1.758464 3 9 0 -6.956537 -0.901354 -1.468946 4 8 0 -0.770051 0.266336 -1.211783 5 7 0 -2.127418 1.985369 0.758444 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847160 2.694287 -0.356567 8 7 0 -3.715132 3.485897 0.629597 9 7 0 8.604803 0.948090 -1.738062 10 6 0 -1.495739 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300827 12 6 0 -1.371150 0.792301 1.060042 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802828 -2.540058 -0.894125 15 6 0 0.486435 -1.413597 0.912336 16 6 0 -3.933701 -0.792077 0.472929 17 6 0 -3.419118 -0.218000 -1.772635 18 6 0 2.652042 -0.969275 1.079840 19 6 0 -5.274920 -0.960549 0.168009 20 6 0 -4.754760 -0.376490 -2.130783 21 6 0 -3.248276 2.459372 1.322256 22 6 0 2.407036 -1.242429 2.403198 23 6 0 -5.662748 -0.745291 -1.148042 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827855 3.582711 -0.387815 26 6 0 5.135988 -0.650110 1.222207 27 6 0 3.975505 -0.100874 -0.826453 28 6 0 6.337635 -0.258586 0.653768 29 6 0 5.172014 0.291833 -1.406248 30 6 0 6.360799 0.216232 -0.666400 31 6 0 7.597640 0.619468 -1.257421 32 1 0 -1.535686 -2.012695 1.063685 33 1 0 -0.318984 1.059881 1.182463 34 1 0 -1.749378 0.384425 1.996082 35 1 0 -0.130768 -2.138347 -1.653804 36 1 0 -1.793456 -2.675386 -1.336232 37 1 0 -0.427953 -3.516441 -0.576267 38 1 0 -0.979132 1.217323 -1.286372 39 1 0 -2.686996 0.064208 -2.521124 40 1 0 -5.989052 -1.246855 0.931382 41 1 0 -5.092929 -0.218762 -3.149162 42 1 0 -3.672761 2.036715 2.221844 43 1 0 3.089896 -1.218577 3.241062 44 1 0 -2.894431 4.325752 -1.170343 45 1 0 5.135243 -1.030738 2.238686 46 1 0 3.048581 -0.045158 -1.387243 47 1 0 7.260727 -0.322550 1.220861 48 1 0 5.194287 0.658951 -2.427381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998583 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058428 4.811628 7 N 5.874077 4.586315 6.346004 2.790431 1.350688 8 N 7.092964 4.625461 5.844533 4.736007 2.188384 9 N 9.346485 12.806284 15.673167 9.414332 11.067477 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594503 2.912426 6.360880 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826810 14 C 3.952460 4.125686 6.394052 2.824505 4.996500 15 C 1.749860 4.155262 7.831394 2.985434 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230561 3.618770 3.615596 2.750762 3.595787 18 C 2.537307 6.249442 9.941112 4.299883 5.628184 19 C 6.549094 2.338913 2.347543 4.868564 4.351300 20 C 7.389889 4.115561 2.358248 4.139528 4.563873 21 C 5.881047 3.497767 5.730313 4.168016 1.341226 22 C 1.713114 6.007162 10.138359 5.043644 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616407 11.075405 5.078021 6.588546 25 C 7.018629 5.110489 6.190453 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453331 7.740665 27 C 4.966002 8.017137 10.980123 4.775314 6.641534 28 C 6.079132 9.986812 13.477910 7.367159 8.758048 29 C 6.285010 9.377170 12.187263 5.945301 7.799721 30 C 6.760638 10.285028 13.388223 7.151851 8.786913 31 C 8.185520 11.670908 14.634948 8.375264 10.025275 32 H 2.798284 2.369324 6.085632 3.310276 4.053126 33 H 3.249182 3.881921 7.411715 2.562340 2.075272 34 H 3.285815 2.290111 6.385464 3.356103 2.058563 35 H 4.398230 4.970760 6.939413 2.527165 5.177894 36 H 4.823026 3.939044 5.460971 3.117142 5.120726 37 H 3.893263 4.648714 7.089285 3.851015 5.910969 38 H 5.148867 4.564781 6.344407 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330216 3.841816 40 H 6.966790 2.577772 2.610933 5.841307 5.038789 41 H 8.342799 5.199921 2.600403 4.761935 5.377902 42 H 5.774121 3.070982 5.747814 4.832159 2.128911 43 H 2.450278 6.817140 11.100253 6.077169 6.606741 44 H 7.961942 6.111739 6.626651 4.581874 3.128245 45 H 4.438191 8.708942 12.648099 6.961368 8.002141 46 H 4.890285 7.381052 10.042019 3.835332 5.959696 47 H 6.784024 10.855430 14.481045 8.411774 9.678718 48 H 7.108609 9.844176 12.288030 6.099603 8.094209 6 7 8 9 10 6 N 0.000000 7 N 5.112158 0.000000 8 N 6.976987 2.255768 0.000000 9 N 7.602104 10.686499 12.799495 0.000000 10 C 3.187328 2.945738 4.381778 10.297829 0.000000 11 C 2.482803 4.439980 5.823809 10.022685 1.556649 12 C 3.560164 2.418867 3.596525 10.362109 1.549720 13 C 4.629038 3.311611 4.122958 11.725940 1.531752 14 C 3.005538 5.364510 6.864065 10.068909 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498529 4.146861 4.286418 12.850321 2.570504 17 C 5.439020 3.599683 4.424613 12.080382 2.544383 18 C 1.375573 5.977271 7.784099 6.859462 4.378854 19 C 6.829908 5.038110 4.734648 14.139403 3.860908 20 C 6.781398 4.586028 4.859893 13.430810 3.839489 21 C 6.055175 2.199263 1.323437 12.334707 3.505949 22 C 2.314530 6.419674 7.936225 7.769217 4.751673 23 C 7.359308 5.197677 4.985596 14.379801 4.327128 24 C 2.448262 6.698673 8.664245 5.391958 5.478789 25 C 6.425596 1.323645 1.353426 11.809744 4.038820 26 C 3.733891 7.902017 9.787751 4.832195 6.777292 27 C 2.826343 6.475889 8.609931 4.833400 5.519630 28 C 4.869046 8.759629 10.727529 3.509554 7.870321 29 C 4.210434 7.492824 9.660646 3.510671 6.812401 30 C 5.062384 8.579472 10.672146 2.592225 7.888488 31 C 6.457100 9.711883 11.821847 1.163351 9.204205 32 H 3.327824 4.926440 5.930677 10.929115 2.141651 33 H 2.984706 2.715735 4.210111 9.390204 2.164436 34 H 4.006459 3.298482 3.917984 11.021371 2.202750 35 H 2.762022 5.289913 7.049377 9.265171 2.817258 36 H 4.038943 5.458573 6.746758 11.018840 2.762237 37 H 3.254814 6.374603 7.828947 10.142607 3.496949 38 H 3.747765 1.949213 4.037705 9.598349 1.929525 39 H 5.196231 3.508269 4.763619 11.353376 2.707017 40 H 7.574469 5.860605 5.259347 14.997477 4.724718 41 H 7.517729 5.178751 5.468258 13.819573 4.711136 42 H 6.390444 3.226984 2.153410 12.946217 3.905678 43 H 3.358200 7.254513 8.675266 7.739529 5.764974 44 H 7.139375 2.102542 2.149113 11.998470 4.873259 45 H 4.092925 8.328571 10.065699 5.636323 7.080230 46 H 2.449506 5.703958 7.892010 5.655193 4.724454 47 H 5.836264 9.723332 11.632857 3.489454 8.857164 48 H 4.844463 7.616616 9.834353 3.491472 7.135330 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556422 3.638535 1.395847 3.606759 4.887931 18 C 3.664612 4.391995 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826876 20 C 4.736303 4.795440 2.440053 4.672057 6.148682 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186954 6.519529 24 C 4.923101 5.511372 6.978103 5.317744 3.577391 25 C 5.569734 3.464775 4.004746 6.468801 6.134983 26 C 6.153052 6.667061 8.284594 6.581816 4.721999 27 C 5.197016 5.739629 6.963623 5.365320 4.113422 28 C 7.342569 7.790687 9.377594 7.654234 5.969711 29 C 6.558455 7.010424 8.228377 6.631788 5.498997 30 C 7.519751 7.943267 9.356031 7.678967 6.297372 31 C 8.893007 9.264972 10.649474 8.982341 7.707816 32 H 1.094997 2.809820 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615295 34 H 2.743731 1.088849 2.863493 4.219225 3.066962 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728800 39 H 3.738429 3.884111 2.130352 3.602696 4.903389 40 H 5.164054 5.049725 3.426894 5.648165 6.477661 41 H 5.618509 5.708877 3.426470 5.373879 7.003763 42 H 4.965363 2.862824 3.707339 6.236396 5.560430 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419688 4.447502 4.797091 7.182649 6.979107 45 H 6.339441 6.858996 8.567869 6.881369 4.849453 46 H 4.541332 5.120993 6.101640 4.615306 3.704765 47 H 8.284757 8.705060 10.370766 8.626206 6.868522 48 H 7.023324 7.435379 8.466949 6.967777 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429735 4.095834 6.828480 4.139496 4.715409 22 C 6.643320 7.240933 1.373288 8.005496 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707174 1.467795 9.227313 9.083150 25 C 4.593751 4.088120 7.273504 5.190210 4.735628 26 C 9.101694 9.074450 2.508411 10.468749 10.447216 27 C 8.044979 7.455832 2.477827 9.343359 8.831464 28 C 10.286771 10.054020 3.777594 11.643889 11.437170 29 C 9.360567 8.614042 3.757830 10.638852 9.975593 30 C 10.406319 9.851857 4.267277 11.724803 11.227261 31 C 11.745569 11.060550 5.696124 13.047264 12.423224 32 H 2.754882 3.848760 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599306 5.447252 5.719866 34 H 2.911257 4.165834 4.695158 4.192881 5.161621 35 H 4.560454 3.809869 4.072293 5.582877 4.971213 36 H 3.376473 2.978586 5.339538 4.162211 3.832174 37 H 4.562154 4.610649 4.326328 5.529885 5.567502 38 H 3.982751 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335994 4.593902 7.095300 3.970988 5.093097 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474723 4.613429 7.991495 5.950032 5.147266 45 H 9.242327 9.483055 2.740983 10.614336 10.832011 46 H 7.264323 6.481477 2.664157 8.516890 7.845685 47 H 11.229206 11.091936 4.655977 12.595951 12.474308 48 H 9.686973 8.682654 4.627605 10.907022 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845021 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.844007 2.536932 9.742247 0.000000 25 C 2.088776 7.646948 5.229356 7.989401 0.000000 26 C 8.942862 3.031957 11.056213 1.403336 9.161427 27 C 7.959574 3.767478 9.665124 1.403399 7.748994 28 C 9.986184 4.413396 12.144653 2.424900 9.992330 29 C 9.112861 4.950853 10.887349 2.425464 8.710051 30 C 10.065821 5.213671 12.071545 2.799734 9.789900 31 C 11.299287 6.618849 13.330883 4.228608 10.873269 32 H 4.795748 4.234698 4.850844 5.688860 5.923269 33 H 3.249441 3.771208 6.102927 4.611366 3.889071 34 H 2.646911 4.481984 5.145507 5.960040 4.132204 35 H 6.301969 4.868510 5.727060 4.860586 6.450389 36 H 5.962366 5.803519 4.328061 6.373982 6.413522 37 H 6.875242 4.699522 5.950570 5.373743 7.496200 38 H 3.673777 5.579376 5.080084 5.528070 3.133727 39 H 4.563268 7.204541 3.375758 7.307361 4.117125 40 H 4.626095 8.524116 2.163803 9.959939 5.920993 41 H 5.528899 9.387548 2.146254 9.745196 5.216014 42 H 1.080780 6.910109 4.801639 8.229436 3.148697 43 H 7.575061 1.081149 9.802909 2.946121 8.440432 44 H 3.133947 8.478230 5.777504 8.570709 1.081153 45 H 9.127108 2.741349 11.320248 2.164144 9.570441 46 H 7.298251 4.026473 8.742692 2.147549 6.978022 47 H 10.871454 5.079608 13.145593 3.409910 10.937019 48 H 9.411597 5.892242 11.021970 3.410703 8.778551 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131958 8.076764 7.510303 8.385451 33 H 5.716850 4.881161 6.806501 6.119018 6.982087 34 H 7.005528 6.401290 8.222838 7.712982 8.537686 35 H 6.182638 4.658034 7.120297 5.838369 6.975632 36 H 7.659279 6.337893 8.712959 7.571463 8.677672 37 H 6.512128 5.578452 7.609191 6.822862 7.747781 38 H 6.868403 5.147581 7.712167 6.221535 7.433783 39 H 8.701831 6.876633 9.572257 7.940957 9.237191 40 H 11.144828 10.183106 12.369355 11.506583 12.538434 41 H 11.132190 9.361910 12.046644 10.424370 11.727796 42 H 9.263497 8.506314 10.389192 9.717906 10.598511 43 H 2.930089 4.310248 4.261863 5.311688 5.293933 44 H 9.745313 8.179810 10.467788 9.021956 10.139102 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295778 3.306841 0.000000 34 H 9.899863 2.580933 1.778833 0.000000 35 H 8.215288 3.061753 4.278843 4.722918 0.000000 36 H 9.952636 2.503040 4.740265 4.524236 1.775893 37 H 9.054273 2.485512 4.903849 4.855915 1.774415 38 H 8.597633 4.033055 2.560415 3.472968 3.480697 39 H 10.376849 4.299987 4.507261 4.624588 3.483934 40 H 13.887844 4.520672 6.126479 4.665779 6.465093 41 H 12.858143 5.798296 6.571792 6.165768 5.526657 42 H 11.880060 4.722938 3.644494 2.545669 6.708018 43 H 6.628311 5.173742 4.587992 5.247683 5.931135 44 H 11.127789 6.856600 4.778549 5.183767 7.046711 45 H 4.583595 6.844426 5.935898 7.032749 6.641472 46 H 4.599186 5.558215 4.377784 5.886582 3.815856 47 H 2.672599 8.958693 7.704843 9.070986 8.136032 48 H 2.673289 8.038518 6.602111 8.237529 6.064611 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818358 0.000000 39 H 3.115728 4.659055 2.402309 0.000000 40 H 4.978534 6.192725 6.007487 4.954014 0.000000 41 H 4.495357 6.265499 4.738739 2.502602 4.302423 42 H 6.196418 7.013968 4.498291 5.230512 4.220465 43 H 6.849894 5.676922 6.556543 8.259589 9.368176 44 H 7.089118 8.242356 3.652966 4.475309 6.711771 45 H 7.968173 6.712066 7.407118 9.221829 11.202932 46 H 5.510538 4.979335 4.222145 5.847606 9.407386 47 H 9.698082 8.517418 8.749440 10.635282 13.285134 48 H 7.819013 7.243625 6.302760 7.904248 11.831333 41 42 43 44 45 41 H 0.000000 42 H 5.995978 0.000000 43 H 10.430398 7.574250 0.000000 44 H 5.422335 4.165623 9.274279 0.000000 45 H 11.588948 9.326869 2.285494 10.236656 0.000000 46 H 8.331787 7.907980 4.774916 7.380467 4.298010 47 H 13.104224 11.229838 4.720159 11.421550 2.460728 48 H 10.349790 10.106338 6.331257 8.969556 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571311754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028344729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3243 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3130 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000874 -0.000001401 -0.000001059 2 9 0.000000582 -0.000000841 0.000000747 3 9 -0.000000562 0.000000912 0.000001944 4 8 -0.000000440 0.000000597 0.000000362 5 7 0.000000255 -0.000000325 0.000001857 6 7 0.000000042 -0.000000218 -0.000001014 7 7 -0.000000015 0.000000200 0.000002021 8 7 0.000000285 -0.000000235 0.000003129 9 7 -0.000000610 0.000000680 -0.000002436 10 6 -0.000000052 0.000000059 0.000000525 11 6 0.000000092 -0.000000151 -0.000000528 12 6 0.000000417 -0.000000546 0.000000876 13 6 -0.000000134 0.000000311 0.000000795 14 6 -0.000000369 0.000000471 -0.000001019 15 6 0.000000324 -0.000000476 -0.000000948 16 6 0.000000185 -0.000000176 0.000001001 17 6 -0.000000618 0.000001001 0.000001076 18 6 0.000000383 -0.000000619 -0.000001382 19 6 -0.000000013 0.000000025 0.000001316 20 6 -0.000000745 0.000001201 0.000001473 21 6 0.000000580 -0.000000653 0.000002381 22 6 0.000000814 -0.000001342 -0.000001471 23 6 -0.000000318 0.000000728 0.000001623 24 6 0.000000173 -0.000000376 -0.000001635 25 6 -0.000000043 0.000000245 0.000002917 26 6 0.000000402 -0.000000779 -0.000002101 27 6 -0.000000308 0.000000326 -0.000001391 28 6 0.000000187 -0.000000558 -0.000002194 29 6 -0.000000544 0.000000598 -0.000001634 30 6 -0.000000256 0.000000181 -0.000002055 31 6 -0.000000235 0.000000519 -0.000002372 32 1 0.000000339 -0.000000547 -0.000000489 33 1 0.000000434 -0.000000611 0.000000688 34 1 0.000000697 -0.000001017 0.000000822 35 1 -0.000000609 0.000000851 -0.000001044 36 1 -0.000000512 0.000000720 -0.000000746 37 1 -0.000000267 0.000000298 -0.000001669 38 1 -0.000000390 0.000000701 0.000001001 39 1 -0.000000842 0.000001363 0.000000996 40 1 0.000000321 -0.000000359 0.000001461 41 1 -0.000001087 0.000001745 0.000001671 42 1 0.000000814 -0.000001061 0.000002359 43 1 0.000001117 -0.000001768 -0.000001691 44 1 -0.000000299 0.000000661 0.000003283 45 1 0.000000766 -0.000001310 -0.000002294 46 1 -0.000000454 0.000000651 -0.000001054 47 1 0.000000453 -0.000000828 -0.000002650 48 1 -0.000000812 0.000001154 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001111 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 0.000000024 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -2.86D-11 DEPred=-2.48D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 2.08D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00282 0.00368 0.00383 0.00578 Eigenvalues --- 0.00763 0.01015 0.01256 0.01407 0.01516 Eigenvalues --- 0.01816 0.01864 0.01883 0.02045 0.02059 Eigenvalues --- 0.02117 0.02122 0.02132 0.02164 0.02169 Eigenvalues --- 0.02177 0.02184 0.02197 0.02203 0.02210 Eigenvalues --- 0.02223 0.02244 0.02247 0.02254 0.02267 Eigenvalues --- 0.02434 0.02483 0.02512 0.02788 0.04034 Eigenvalues --- 0.04849 0.05132 0.05244 0.05632 0.05657 Eigenvalues --- 0.05690 0.05788 0.06113 0.06641 0.06697 Eigenvalues --- 0.07795 0.08024 0.08449 0.09190 0.12670 Eigenvalues --- 0.14650 0.15366 0.15895 0.15957 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16117 0.16197 0.16490 0.17025 Eigenvalues --- 0.17309 0.19395 0.20553 0.21853 0.22144 Eigenvalues --- 0.22619 0.22765 0.23365 0.23911 0.24042 Eigenvalues --- 0.24554 0.24667 0.24825 0.24992 0.25000 Eigenvalues --- 0.25248 0.25347 0.25876 0.26369 0.27709 Eigenvalues --- 0.27896 0.28820 0.29677 0.31266 0.32097 Eigenvalues --- 0.32685 0.33727 0.34216 0.34433 0.34453 Eigenvalues --- 0.34598 0.34623 0.34863 0.35102 0.35343 Eigenvalues --- 0.35355 0.35417 0.35433 0.35508 0.35517 Eigenvalues --- 0.35575 0.35889 0.35913 0.36010 0.36489 Eigenvalues --- 0.36863 0.41134 0.41584 0.42319 0.42764 Eigenvalues --- 0.42935 0.44673 0.44819 0.45248 0.45902 Eigenvalues --- 0.46517 0.46689 0.47090 0.47444 0.47606 Eigenvalues --- 0.48632 0.49099 0.49549 0.50195 0.52121 Eigenvalues --- 0.52658 0.53854 0.55177 0.56299 0.60469 Eigenvalues --- 0.65092 0.66522 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.87429878D-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= 1.53649593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 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-0.00000 3.13932 D30 -0.92907 0.00000 0.00000 0.00000 0.00000 -0.92907 D31 1.22729 0.00000 0.00000 0.00000 0.00000 1.22730 D32 -3.00568 0.00000 0.00000 0.00000 0.00000 -3.00568 D33 -2.99936 0.00000 0.00000 0.00000 0.00000 -2.99935 D34 -0.84299 0.00000 0.00000 0.00000 0.00000 -0.84298 D35 1.20722 0.00000 0.00000 0.00000 0.00000 1.20723 D36 1.17626 -0.00000 0.00000 0.00000 0.00000 1.17626 D37 -2.95056 -0.00000 0.00000 0.00000 0.00000 -2.95056 D38 -0.90035 0.00000 0.00000 0.00000 0.00000 -0.90034 D39 1.23966 -0.00000 0.00000 -0.00000 -0.00000 1.23966 D40 -0.84124 -0.00000 0.00000 -0.00000 -0.00000 -0.84124 D41 -2.95101 -0.00000 0.00000 -0.00000 -0.00000 -2.95101 D42 -2.98657 -0.00000 0.00000 -0.00000 -0.00000 -2.98657 D43 1.21571 -0.00000 0.00000 -0.00000 -0.00000 1.21571 D44 -0.89406 -0.00000 0.00000 -0.00000 -0.00000 -0.89406 D45 -0.88364 0.00000 0.00000 -0.00000 -0.00000 -0.88365 D46 -2.96455 0.00000 0.00000 -0.00000 -0.00000 -2.96455 D47 1.20887 0.00000 0.00000 -0.00000 -0.00000 1.20887 D48 -3.05210 -0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07976 -0.00000 0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95028 -0.00000 0.00000 0.00000 0.00000 -0.95028 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98203 0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 -0.00000 -0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04022 -0.00000 0.00000 -0.00000 -0.00000 1.04022 D60 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06397 0.00000 0.00000 -0.00000 -0.00000 1.06397 D62 -1.02922 0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88207 0.00000 0.00000 0.00001 0.00001 1.88208 D64 -1.24614 0.00000 0.00000 0.00001 0.00001 -1.24613 D65 -2.23631 0.00000 0.00000 0.00001 0.00001 -2.23630 D66 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0.00000 0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96348 0.00000 0.00000 0.00004 0.00004 -2.96344 D90 0.18045 0.00000 0.00000 0.00004 0.00004 0.18049 D91 0.19365 0.00000 0.00000 0.00004 0.00004 0.19369 D92 -2.94560 0.00000 0.00000 0.00004 0.00004 -2.94556 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13930 -0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.748005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645151 2.625602 2 9 0 -3.560379 -0.997012 1.758472 3 9 0 -6.956544 -0.901351 -1.468926 4 8 0 -0.770054 0.266317 -1.211795 5 7 0 -2.127405 1.985371 0.758424 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847145 2.694280 -0.356592 8 7 0 -3.715111 3.485908 0.629571 9 7 0 8.604792 0.948130 -1.738046 10 6 0 -1.495738 -0.219750 -0.106958 11 6 0 -0.874994 -1.587792 0.300830 12 6 0 -1.371142 0.792302 1.060029 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802834 -2.540072 -0.894116 15 6 0 0.486433 -1.413605 0.912338 16 6 0 -3.933701 -0.792071 0.472937 17 6 0 -3.419123 -0.218013 -1.772633 18 6 0 2.652040 -0.969282 1.079841 19 6 0 -5.274921 -0.960540 0.168023 20 6 0 -4.754767 -0.376500 -2.130775 21 6 0 -3.248259 2.459384 1.322235 22 6 0 2.407036 -1.242442 2.403199 23 6 0 -5.662753 -0.745290 -1.148028 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827835 3.582710 -0.387843 26 6 0 5.135991 -0.650154 1.222194 27 6 0 3.975492 -0.100822 -0.826432 28 6 0 6.337636 -0.258621 0.653758 29 6 0 5.171999 0.291896 -1.406223 30 6 0 6.360791 0.216251 -0.666390 31 6 0 7.597631 0.619498 -1.257408 32 1 0 -1.535690 -2.012696 1.063691 33 1 0 -0.318974 1.059878 1.182446 34 1 0 -1.749370 0.384434 1.996073 35 1 0 -0.130773 -2.138367 -1.653798 36 1 0 -1.793462 -2.675401 -1.336222 37 1 0 -0.427961 -3.516455 -0.576253 38 1 0 -0.979128 1.217305 -1.286388 39 1 0 -2.687003 0.064187 -2.521126 40 1 0 -5.989051 -1.246838 0.931401 41 1 0 -5.092939 -0.218779 -3.149154 42 1 0 -3.672745 2.036736 2.221827 43 1 0 3.089898 -1.218590 3.241061 44 1 0 -2.894409 4.325745 -1.170376 45 1 0 5.135251 -1.030827 2.238657 46 1 0 3.048564 -0.045073 -1.387210 47 1 0 7.260734 -0.322620 1.220838 48 1 0 5.194266 0.659055 -2.427341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300970 0.000000 5 N 4.998595 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329824 8.685254 3.058428 4.811617 7 N 5.874089 4.586318 6.346007 2.790431 1.350688 8 N 7.092976 4.625465 5.844537 4.736006 2.188384 9 N 9.346484 12.806272 15.673167 9.414326 11.067442 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370910 2.395155 3.813846 12 C 3.594514 2.912426 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125690 6.394057 2.824502 4.996500 15 C 1.749860 4.155260 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249437 9.941112 4.299886 5.628177 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139526 4.563873 21 C 5.881058 3.497770 5.730314 4.168016 1.341226 22 C 1.713114 6.007158 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616400 11.075404 5.078021 6.588530 25 C 7.018641 5.110494 6.190459 3.988963 2.087109 26 C 4.704941 8.719791 12.390909 6.453339 7.740671 27 C 4.966001 8.017122 10.980121 4.775301 6.641484 28 C 6.079131 9.986808 13.477912 7.367164 8.758046 29 C 6.285008 9.377154 12.187261 5.945288 7.799670 30 C 6.760637 10.285018 13.388223 7.151847 8.786885 31 C 8.185519 11.670897 14.634949 8.375259 10.025244 32 H 2.798282 2.369325 6.085630 3.310277 4.053128 33 H 3.249196 3.881921 7.411715 2.562342 2.075271 34 H 3.285825 2.290110 6.385462 3.356103 2.058563 35 H 4.398227 4.970762 6.939419 2.527163 5.177892 36 H 4.823022 3.939051 5.460977 3.117138 5.120728 37 H 3.893254 4.648718 7.089290 3.851013 5.910969 38 H 5.148876 4.564782 6.344409 0.976553 2.467736 39 H 6.424231 4.494874 4.502041 2.330214 3.841816 40 H 6.966787 2.577772 2.610933 5.841306 5.038790 41 H 8.342802 5.199921 2.600402 4.761934 5.377902 42 H 5.774133 3.070985 5.747812 4.832159 2.128911 43 H 2.450279 6.817137 11.100253 6.077178 6.606746 44 H 7.961954 6.111744 6.626659 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961381 8.002169 46 H 4.890283 7.381032 10.042015 3.835306 5.959622 47 H 6.784024 10.855429 14.481048 8.411783 9.678729 48 H 7.108606 9.844156 12.288027 6.099583 8.094138 6 7 8 9 10 6 N 0.000000 7 N 5.112147 0.000000 8 N 6.976975 2.255768 0.000000 9 N 7.602105 10.686461 12.799450 0.000000 10 C 3.187324 2.945739 4.381779 10.297820 0.000000 11 C 2.482803 4.439981 5.823810 10.022687 1.556649 12 C 3.560153 2.418867 3.596525 10.362083 1.549720 13 C 4.629036 3.311614 4.122961 11.725934 1.531752 14 C 3.005542 5.364510 6.864067 10.068922 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146864 4.286423 12.850313 2.570504 17 C 5.439020 3.599686 4.424615 12.080382 2.544383 18 C 1.375573 5.977264 7.784090 6.859462 4.378853 19 C 6.829906 5.038113 4.734653 14.139397 3.860908 20 C 6.781399 4.586032 4.859896 13.430812 3.839489 21 C 6.055164 2.199263 1.323437 12.334668 3.505949 22 C 2.314530 6.419679 7.936228 7.769215 4.751677 23 C 7.359308 5.197681 4.985600 14.379800 4.327127 24 C 2.448262 6.698657 8.664226 5.391958 5.478785 25 C 6.425585 1.323645 1.353426 11.809700 4.038821 26 C 3.733888 7.902024 9.787758 4.832195 6.777295 27 C 2.826347 6.475835 8.609874 4.833400 5.519615 28 C 4.869044 8.759627 10.727525 3.509554 7.870321 29 C 4.210437 7.492767 9.660584 3.510672 6.812386 30 C 5.062385 8.579441 10.672112 2.592225 7.888480 31 C 6.457101 9.711847 11.821807 1.163351 9.204197 32 H 3.327824 4.926442 5.930681 10.929117 2.141651 33 H 2.984692 2.715734 4.210111 9.390174 2.164436 34 H 4.006449 3.298482 3.917984 11.021346 2.202750 35 H 2.762026 5.289911 7.049377 9.265185 2.817257 36 H 4.038947 5.458574 6.746762 11.018853 2.762237 37 H 3.254821 6.374603 7.828949 10.142628 3.496949 38 H 3.747759 1.949213 4.037704 9.598331 1.929526 39 H 5.196232 3.508271 4.763620 11.353378 2.707016 40 H 7.574467 5.860608 5.259352 14.997469 4.724718 41 H 7.517731 5.178754 5.468260 13.819578 4.711136 42 H 6.390434 3.226984 2.153410 12.946180 3.905678 43 H 3.358199 7.254519 8.675270 7.739524 5.764978 44 H 7.139364 2.102542 2.149113 11.998423 4.873260 45 H 4.092919 8.328601 10.065731 5.636324 7.080239 46 H 2.449514 5.703875 7.891927 5.655193 4.724430 47 H 5.836261 9.723344 11.632869 3.489455 8.857168 48 H 4.844467 7.616535 9.834267 3.491472 7.135309 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837534 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391988 5.858030 4.277854 2.217054 19 C 4.446397 4.371227 2.449705 4.860312 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801593 2.524179 3.399577 5.990566 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511359 6.978101 5.317750 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134982 26 C 6.153049 6.667065 8.284596 6.581808 4.721997 27 C 5.197020 5.739591 6.963613 5.365344 4.113424 28 C 7.342567 7.790684 9.377594 7.654231 5.969709 29 C 6.558459 7.010386 8.228368 6.631812 5.498999 30 C 7.519752 7.943246 9.356026 7.678978 6.297372 31 C 8.893009 9.264948 10.649469 8.982353 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219225 3.066960 35 H 2.162769 4.182367 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728801 39 H 3.738428 3.884110 2.130352 3.602696 4.903391 40 H 5.164054 5.049725 3.426894 5.648169 6.477659 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965365 2.862825 3.707340 6.236398 5.560429 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419690 4.447502 4.797095 7.182650 6.979107 45 H 6.339434 6.859017 8.567874 6.881347 4.849448 46 H 4.541340 5.120935 6.101625 4.615347 3.704769 47 H 8.284753 8.705067 10.370769 8.626195 6.868520 48 H 7.023330 7.435327 8.466936 6.967812 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429737 4.095834 6.828472 4.139498 4.715409 22 C 6.643318 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707174 1.467794 9.227310 9.083151 25 C 4.593756 4.088124 7.273497 5.190216 4.735633 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044968 7.455827 2.477827 9.343351 8.831463 28 C 10.286769 10.054023 3.777593 11.643888 11.437173 29 C 9.360556 8.614038 3.757829 10.638844 9.975591 30 C 10.406313 9.851857 4.267277 11.724798 11.227262 31 C 11.745562 11.060550 5.696124 13.047259 12.423225 32 H 2.754881 3.848758 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599298 5.447252 5.719866 34 H 2.911255 4.165833 4.695150 4.192879 5.161619 35 H 4.560458 3.809873 4.072295 5.582882 4.971217 36 H 3.376479 2.978588 5.339540 4.162218 3.832178 37 H 4.562157 4.610650 4.326331 5.529889 5.567505 38 H 3.982753 2.872308 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593901 7.095293 3.970988 5.093096 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474729 4.613434 7.991488 5.950039 5.147272 45 H 9.242330 9.483060 2.740982 10.614337 10.832015 46 H 7.264308 6.481468 2.664158 8.516879 7.845680 47 H 11.229207 11.091941 4.655976 12.595952 12.474313 48 H 9.686958 8.682647 4.627605 10.907011 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843990 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229362 7.989384 0.000000 26 C 8.942868 3.031959 11.056214 1.403336 9.161434 27 C 7.959522 3.767475 9.665119 1.403399 7.748936 28 C 9.986180 4.413396 12.144654 2.424900 9.992327 29 C 9.112806 4.950849 10.887345 2.425464 8.709989 30 C 10.065790 5.213669 12.071543 2.799734 9.789866 31 C 11.299251 6.618847 13.330882 4.228608 10.873229 32 H 4.795752 4.234697 4.850842 5.688860 5.923272 33 H 3.249441 3.771213 6.102927 4.611349 3.889070 34 H 2.646912 4.481985 5.145505 5.960027 4.132204 35 H 6.301969 4.868509 5.727065 4.860592 6.450388 36 H 5.962369 5.803518 4.328066 6.373987 6.413525 37 H 6.875245 4.699518 5.950574 5.373751 7.496201 38 H 3.673776 5.579382 5.080086 5.528063 3.133726 39 H 4.563267 7.204546 3.375758 7.307363 4.117127 40 H 4.626097 8.524112 2.163803 9.959934 5.920999 41 H 5.528898 9.387551 2.146254 9.745199 5.216018 42 H 1.080780 6.910111 4.801638 8.229420 3.148696 43 H 7.575065 1.081149 9.802909 2.946119 8.440437 44 H 3.133947 8.478234 5.777511 8.570691 1.081153 45 H 9.127138 2.741353 11.320250 2.164144 9.570473 46 H 7.298176 4.026469 8.742686 2.147550 6.977936 47 H 10.871465 5.079610 13.145596 3.409910 10.937032 48 H 9.411521 5.892237 11.021964 3.410703 8.778463 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385452 33 H 5.716855 4.881112 6.806498 6.118970 6.982060 34 H 7.005531 6.401254 8.222834 7.712946 8.537664 35 H 6.182630 4.658062 7.120294 5.838396 6.975644 36 H 7.659271 6.337916 8.712956 7.571486 8.677683 37 H 6.512115 5.578489 7.609186 6.822898 7.747798 38 H 6.868410 5.147550 7.712169 6.221504 7.433769 39 H 8.701836 6.876630 9.572262 7.940955 9.237193 40 H 11.144826 10.183096 12.369352 11.506574 12.538428 41 H 11.132195 9.361911 12.046650 10.424373 11.727800 42 H 9.263502 8.506266 10.389188 9.717856 10.598482 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745321 8.179751 10.467785 9.021890 10.139067 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295750 3.306843 0.000000 34 H 9.899840 2.580935 1.778833 0.000000 35 H 8.215301 3.061753 4.278840 4.722917 0.000000 36 H 9.952648 2.503040 4.740265 4.524238 1.775893 37 H 9.054292 2.485513 4.903848 4.855916 1.774415 38 H 8.597616 4.033056 2.560415 3.472967 3.480694 39 H 10.376851 4.299985 4.507261 4.624587 3.483936 40 H 13.887837 4.520671 6.126478 4.665777 6.465099 41 H 12.858148 5.798294 6.571792 6.165766 5.526662 42 H 11.880026 4.722942 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587998 5.247685 5.931134 44 H 11.127747 6.856603 4.778548 5.183768 7.046711 45 H 4.583596 6.844419 5.935925 7.032768 6.641450 46 H 4.599187 5.558222 4.377711 5.886531 3.815905 47 H 2.672600 8.958690 7.704852 9.070991 8.136021 48 H 2.673289 8.038524 6.602048 8.237481 6.064650 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115726 4.659055 2.402311 0.000000 40 H 4.978541 6.192730 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738742 2.502602 4.302423 42 H 6.196422 7.013972 4.498290 5.230511 4.220466 43 H 6.849892 5.676918 6.556550 8.259594 9.368172 44 H 7.089121 8.242357 3.652966 4.475313 6.711778 45 H 7.968152 6.712033 7.407136 9.221835 11.202932 46 H 5.510575 4.979394 4.222092 5.847600 9.407373 47 H 9.698072 8.517402 8.749449 10.635289 13.285133 48 H 7.819046 7.243676 6.302714 7.904243 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430402 7.574254 0.000000 44 H 5.422342 4.165623 9.274284 0.000000 45 H 11.588951 9.326898 2.285506 10.236689 0.000000 46 H 8.331787 7.907911 4.774907 7.380378 4.298010 47 H 13.104229 11.229848 4.720162 11.421564 2.460729 48 H 10.349791 10.106268 6.331248 8.969461 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573634093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030667140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3423 3132. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000879 -0.000001403 -0.000001088 2 9 0.000000616 -0.000000855 0.000000718 3 9 -0.000000436 0.000000922 0.000001987 4 8 -0.000000328 0.000000657 0.000000511 5 7 0.000000471 -0.000000456 0.000001739 6 7 0.000000110 -0.000000143 -0.000001114 7 7 -0.000000097 0.000000264 0.000002107 8 7 0.000000312 -0.000000268 0.000003112 9 7 -0.000000503 0.000000706 -0.000002484 10 6 -0.000000005 0.000000104 0.000000349 11 6 0.000000032 -0.000000113 -0.000000464 12 6 0.000000361 -0.000000538 0.000000946 13 6 -0.000000175 0.000000288 0.000000889 14 6 -0.000000338 0.000000463 -0.000001066 15 6 0.000000262 -0.000000528 -0.000000857 16 6 0.000000092 -0.000000167 0.000000967 17 6 -0.000000642 0.000000981 0.000001065 18 6 0.000000355 -0.000000681 -0.000001417 19 6 0.000000148 0.000000016 0.000001417 20 6 -0.000000700 0.000001225 0.000001483 21 6 0.000000432 -0.000000562 0.000002440 22 6 0.000000815 -0.000001294 -0.000001479 23 6 -0.000000542 0.000000705 0.000001515 24 6 0.000000141 -0.000000346 -0.000001618 25 6 -0.000000052 0.000000258 0.000002845 26 6 0.000000427 -0.000000772 -0.000002070 27 6 -0.000000247 0.000000320 -0.000001446 28 6 0.000000279 -0.000000479 -0.000002302 29 6 -0.000000466 0.000000587 -0.000001619 30 6 -0.000000196 0.000000191 -0.000002074 31 6 -0.000000550 0.000000413 -0.000002211 32 1 0.000000330 -0.000000525 -0.000000510 33 1 0.000000455 -0.000000646 0.000000687 34 1 0.000000728 -0.000001013 0.000000840 35 1 -0.000000612 0.000000843 -0.000001050 36 1 -0.000000512 0.000000733 -0.000000741 37 1 -0.000000277 0.000000302 -0.000001641 38 1 -0.000000436 0.000000661 0.000000991 39 1 -0.000000868 0.000001364 0.000000980 40 1 0.000000278 -0.000000361 0.000001429 41 1 -0.000001087 0.000001747 0.000001668 42 1 0.000000845 -0.000001108 0.000002371 43 1 0.000001080 -0.000001788 -0.000001663 44 1 -0.000000277 0.000000654 0.000003285 45 1 0.000000767 -0.000001279 -0.000002298 46 1 -0.000000469 0.000000622 -0.000001044 47 1 0.000000409 -0.000000813 -0.000002665 48 1 -0.000000808 0.000001114 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000027 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 2.00D-11 DEPred=-6.75D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00267 0.00369 0.00376 0.00586 Eigenvalues --- 0.00754 0.01018 0.01295 0.01409 0.01516 Eigenvalues --- 0.01814 0.01861 0.01889 0.02044 0.02060 Eigenvalues --- 0.02114 0.02123 0.02130 0.02164 0.02169 Eigenvalues --- 0.02178 0.02186 0.02197 0.02203 0.02214 Eigenvalues --- 0.02223 0.02244 0.02249 0.02255 0.02268 Eigenvalues --- 0.02434 0.02485 0.02513 0.02791 0.04036 Eigenvalues --- 0.04848 0.05120 0.05246 0.05634 0.05658 Eigenvalues --- 0.05689 0.05789 0.06136 0.06651 0.06698 Eigenvalues --- 0.07822 0.08024 0.08453 0.09184 0.12667 Eigenvalues --- 0.14641 0.15377 0.15886 0.15946 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16029 0.16113 0.16187 0.16488 0.17014 Eigenvalues --- 0.17340 0.19390 0.20511 0.21873 0.22152 Eigenvalues --- 0.22620 0.22774 0.23356 0.23919 0.24034 Eigenvalues --- 0.24549 0.24669 0.24835 0.24994 0.25000 Eigenvalues --- 0.25250 0.25364 0.25876 0.26363 0.27702 Eigenvalues --- 0.27883 0.28817 0.29691 0.31269 0.32128 Eigenvalues --- 0.32690 0.33794 0.34216 0.34443 0.34454 Eigenvalues --- 0.34599 0.34615 0.34865 0.35103 0.35343 Eigenvalues --- 0.35357 0.35404 0.35437 0.35502 0.35517 Eigenvalues --- 0.35574 0.35891 0.35917 0.36019 0.36487 Eigenvalues --- 0.36870 0.41122 0.41577 0.42319 0.42733 Eigenvalues --- 0.42911 0.44696 0.44830 0.45273 0.46036 Eigenvalues --- 0.46524 0.46715 0.47146 0.47444 0.47623 Eigenvalues --- 0.48749 0.49090 0.49561 0.50212 0.52115 Eigenvalues --- 0.52646 0.53880 0.55152 0.56270 0.60493 Eigenvalues --- 0.65087 0.66581 1.26211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.59637724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53666335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85763 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 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-3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.363149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645122 2.625601 2 9 0 -3.560386 -0.997030 1.758460 3 9 0 -6.956532 -0.901356 -1.468957 4 8 0 -0.770050 0.266348 -1.211775 5 7 0 -2.127426 1.985368 0.758457 6 7 0 1.553468 -1.072886 0.258501 7 7 0 -1.847169 2.694293 -0.356550 8 7 0 -3.715151 3.485885 0.629609 9 7 0 8.604811 0.948063 -1.738072 10 6 0 -1.495739 -0.219737 -0.106949 11 6 0 -0.874989 -1.587781 0.300825 12 6 0 -1.371154 0.792302 1.060050 13 6 0 -2.971507 -0.418693 -0.465825 14 6 0 -0.802824 -2.540049 -0.894130 15 6 0 0.486437 -1.413592 0.912335 16 6 0 -3.933701 -0.792078 0.472925 17 6 0 -3.419114 -0.217992 -1.772636 18 6 0 2.652044 -0.969270 1.079839 19 6 0 -5.274919 -0.960553 0.168001 20 6 0 -4.754755 -0.376484 -2.130787 21 6 0 -3.248291 2.459360 1.322265 22 6 0 2.407035 -1.242415 2.403199 23 6 0 -5.662745 -0.745291 -1.148050 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827870 3.582709 -0.387799 26 6 0 5.135988 -0.650089 1.222212 27 6 0 3.975512 -0.100900 -0.826464 28 6 0 6.337636 -0.258572 0.653772 29 6 0 5.172022 0.291800 -1.406261 30 6 0 6.360804 0.216219 -0.666406 31 6 0 7.597647 0.619447 -1.257429 32 1 0 -1.535684 -2.012694 1.063681 33 1 0 -0.318989 1.059884 1.182472 34 1 0 -1.749381 0.384421 1.996090 35 1 0 -0.130764 -2.138334 -1.653808 36 1 0 -1.793452 -2.675377 -1.336238 37 1 0 -0.427948 -3.516433 -0.576276 38 1 0 -0.979134 1.217335 -1.286361 39 1 0 -2.686992 0.064220 -2.521122 40 1 0 -5.989052 -1.246863 0.931371 41 1 0 -5.092921 -0.218754 -3.149166 42 1 0 -3.672776 2.036696 2.221850 43 1 0 3.089894 -1.218560 3.241063 44 1 0 -2.894449 4.325752 -1.170324 45 1 0 5.135239 -1.030695 2.238700 46 1 0 3.048591 -0.045199 -1.387259 47 1 0 7.260725 -0.322521 1.220870 48 1 0 5.194299 0.658897 -2.427402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550888 4.266661 6.300971 0.000000 5 N 4.998571 3.456600 6.051018 2.946067 0.000000 6 N 2.562269 5.329833 8.685253 3.058429 4.811637 7 N 5.874065 4.586311 6.346002 2.790432 1.350688 8 N 7.092953 4.625450 5.844520 4.736004 2.188384 9 N 9.346486 12.806292 15.673167 9.414337 11.067500 10 C 3.817420 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112080 6.370908 2.395154 3.813845 12 C 3.594492 2.912425 6.360880 2.408141 1.444407 13 C 4.996164 2.372487 4.137592 2.423249 2.826809 14 C 3.952465 4.125686 6.394049 2.824506 4.996500 15 C 1.749860 4.155265 7.831394 2.985431 4.290558 16 C 5.230959 1.354241 3.594490 3.737268 3.325412 17 C 6.230557 3.618770 3.615595 2.750763 3.595787 18 C 2.537308 6.249446 9.941112 4.299880 5.628188 19 C 6.549094 2.338913 2.347543 4.868564 4.351299 20 C 7.389887 4.115561 2.358248 4.139528 4.563873 21 C 5.881035 3.497757 5.730305 4.168014 1.341226 22 C 1.713114 6.007163 10.138358 5.043636 5.803886 23 C 7.500753 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616412 11.075405 5.078021 6.588556 25 C 7.018618 5.110482 6.190444 3.988962 2.087109 26 C 4.704941 8.719796 12.390907 6.453327 7.740664 27 C 4.966003 8.017146 10.980124 4.775321 6.641561 28 C 6.079132 9.986815 13.477910 7.367157 8.758053 29 C 6.285011 9.377179 12.187263 5.945308 7.799751 30 C 6.760639 10.285035 13.388223 7.151854 8.786931 31 C 8.185521 11.670916 14.634948 8.375268 10.025297 32 H 2.798285 2.369326 6.085633 3.310276 4.053125 33 H 3.249169 3.881921 7.411715 2.562337 2.075272 34 H 3.285803 2.290112 6.385468 3.356102 2.058564 35 H 4.398234 4.970759 6.939408 2.527167 5.177895 36 H 4.823030 3.939043 5.460967 3.117144 5.120725 37 H 3.893271 4.648715 7.089282 3.851015 5.910968 38 H 5.148858 4.564779 6.344405 0.976553 2.467738 39 H 6.424222 4.494874 4.502040 2.330217 3.841818 40 H 6.966791 2.577773 2.610932 5.841307 5.038787 41 H 8.342797 5.199921 2.600403 4.761936 5.377903 42 H 5.774110 3.070970 5.747805 4.832156 2.128911 43 H 2.450278 6.817141 11.100252 6.077161 6.606733 44 H 7.961931 6.111732 6.626640 4.581872 3.128245 45 H 4.438191 8.708941 12.648098 6.961360 8.002129 46 H 4.890286 7.381064 10.042020 3.835345 5.959736 47 H 6.784024 10.855432 14.481044 8.411770 9.678716 48 H 7.108610 9.844188 12.288031 6.099615 8.094249 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686524 12.799528 0.000000 10 C 3.187331 2.945738 4.381773 10.297836 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560171 2.418867 3.596525 10.362125 1.549720 13 C 4.629039 3.311610 4.122949 11.725944 1.531752 14 C 3.005534 5.364511 6.864059 10.068900 2.546298 15 C 1.296971 4.891882 6.460507 8.860591 2.528489 16 C 5.498532 4.146858 4.286407 12.850326 2.570504 17 C 5.439019 3.599683 4.424604 12.080383 2.544383 18 C 1.375573 5.977275 7.784104 6.859462 4.378855 19 C 6.829910 5.038107 4.734634 14.139407 3.860907 20 C 6.781397 4.586027 4.859882 13.430810 3.839489 21 C 6.055183 2.199263 1.323437 12.334735 3.505945 22 C 2.314529 6.419668 7.936221 7.769218 4.751669 23 C 7.359309 5.197675 4.985583 14.379802 4.327128 24 C 2.448262 6.698684 8.664258 5.391958 5.478791 25 C 6.425605 1.323645 1.353426 11.809775 4.038817 26 C 3.733892 7.902016 9.787754 4.832195 6.777291 27 C 2.826342 6.475919 8.609964 4.833400 5.519639 28 C 4.869046 8.759634 10.727538 3.509554 7.870322 29 C 4.210432 7.492857 9.660683 3.510672 6.812409 30 C 5.062384 8.579492 10.672172 2.592225 7.888493 31 C 6.457100 9.711906 11.821877 1.163351 9.204211 32 H 3.327824 4.926439 5.930671 10.929114 2.141651 33 H 2.984715 2.715734 4.210113 9.390223 2.164435 34 H 4.006465 3.298482 3.917984 11.021385 2.202751 35 H 2.762018 5.289915 7.049373 9.265162 2.817258 36 H 4.038940 5.458574 6.746750 11.018832 2.762237 37 H 3.254808 6.374604 7.828941 10.142594 3.496949 38 H 3.747770 1.949215 4.037704 9.598362 1.929525 39 H 5.196230 3.508270 4.763613 11.353376 2.707017 40 H 7.574472 5.860602 5.259333 14.997482 4.724718 41 H 7.517727 5.178751 5.468248 13.819570 4.711136 42 H 6.390451 3.226984 2.153410 12.946244 3.905673 43 H 3.358200 7.254504 8.675260 7.739531 5.764969 44 H 7.139384 2.102542 2.149113 11.998504 4.873256 45 H 4.092928 8.328558 10.065689 5.636322 7.080226 46 H 2.449502 5.704002 7.892055 5.655194 4.724468 47 H 5.836265 9.723330 11.632859 3.489454 8.857163 48 H 4.844461 7.616661 9.834403 3.491473 7.135342 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638536 1.395847 3.606757 4.887930 18 C 3.664612 4.391998 5.858031 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736303 4.795441 2.440053 4.672054 6.148681 21 C 4.801588 2.524179 3.399569 5.990560 5.395924 22 C 3.912919 4.496536 6.151303 4.781153 2.437350 23 C 5.072636 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511380 6.978105 5.317741 3.577391 25 C 5.569732 3.464775 4.004740 6.468798 6.134983 26 C 6.153053 6.667060 8.284593 6.581819 4.722000 27 C 5.197014 5.739651 6.963628 5.365307 4.113421 28 C 7.342569 7.790690 9.377594 7.654234 5.969711 29 C 6.558454 7.010446 8.228383 6.631775 5.498996 30 C 7.519751 7.943280 9.356034 7.678961 6.297372 31 C 8.893007 9.264987 10.649478 8.982333 7.707816 32 H 1.094997 2.809819 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743731 1.088848 2.863496 4.219225 3.066962 35 H 2.162769 4.182370 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705442 3.781912 3.728799 39 H 3.738428 3.884112 2.130352 3.602694 4.903387 40 H 5.164054 5.049726 3.426894 5.648163 6.477663 41 H 5.618508 5.708878 3.426470 5.373875 7.003761 42 H 4.965358 2.862823 3.707332 6.236389 5.560429 43 H 4.949911 5.357363 7.149922 5.830901 3.498429 44 H 6.419686 4.447501 4.797084 7.182646 6.979107 45 H 6.339444 6.858986 8.567866 6.881379 4.849456 46 H 4.541329 5.121024 6.101649 4.615284 3.704763 47 H 8.284758 8.705058 10.370765 8.626209 6.868523 48 H 7.023321 7.435409 8.466957 6.967759 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749814 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429725 4.095828 6.828486 4.139487 4.715402 22 C 6.643320 7.240929 1.373288 8.005496 8.520452 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875242 7.707173 1.467795 9.227315 9.083148 25 C 4.593743 4.088114 7.273509 5.190201 4.735621 26 C 9.101695 9.074448 2.508411 10.468750 10.447213 27 C 8.044986 7.455833 2.477827 9.343363 8.831465 28 C 10.286773 10.054018 3.777594 11.643890 11.437168 29 C 9.360573 8.614044 3.757830 10.638857 9.975593 30 C 10.406324 9.851857 4.267277 11.724806 11.227260 31 C 11.745574 11.060550 5.696125 13.047268 12.423223 32 H 2.754883 3.848761 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599310 5.447252 5.719866 34 H 2.911260 4.165838 4.695160 4.192885 5.161624 35 H 4.560453 3.809866 4.072292 5.582874 4.971209 36 H 3.376471 2.978584 5.339537 4.162207 3.832171 37 H 4.562153 4.610647 4.326326 5.529882 5.567499 38 H 3.982750 2.872304 4.854441 5.031116 4.184331 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335983 4.593896 7.095305 3.970977 5.093090 43 H 7.561439 8.276805 2.219177 8.915177 9.544862 44 H 5.474715 4.613423 7.991500 5.950023 5.147257 45 H 9.242326 9.483052 2.740984 10.614335 10.832008 46 H 7.264332 6.481480 2.664157 8.516896 7.845687 47 H 11.229207 11.091933 4.655977 12.595951 12.474305 48 H 9.686982 8.682658 4.627605 10.907028 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845017 0.000000 23 C 4.711882 8.830620 0.000000 24 C 7.844019 2.536932 9.742248 0.000000 25 C 2.088776 7.646942 5.229348 7.989414 0.000000 26 C 8.942864 3.031957 11.056213 1.403336 9.161428 27 C 7.959604 3.767479 9.665126 1.403399 7.749027 28 C 9.986192 4.413396 12.144653 2.424900 9.992338 29 C 9.112894 4.950854 10.887351 2.425464 8.710088 30 C 10.065843 5.213672 12.071546 2.799734 9.789924 31 C 11.299313 6.618850 13.330884 4.228608 10.873297 32 H 4.795743 4.234698 4.850845 5.688860 5.923266 33 H 3.249443 3.771202 6.102927 4.611375 3.889072 34 H 2.646912 4.481978 5.145511 5.960046 4.132204 35 H 6.301966 4.868511 5.727056 4.860583 6.450387 36 H 5.962359 5.803521 4.328057 6.373980 6.413517 37 H 6.875237 4.699527 5.950568 5.373738 7.496197 38 H 3.673776 5.579370 5.080082 5.528075 3.133726 39 H 4.563264 7.204536 3.375758 7.307359 4.117121 40 H 4.626085 8.524117 2.163803 9.959942 5.920984 41 H 5.528893 9.387544 2.146254 9.745194 5.216007 42 H 1.080780 6.910105 4.801630 8.229448 3.148697 43 H 7.575056 1.081149 9.802907 2.946122 8.440424 44 H 3.133947 8.478224 5.777494 8.570721 1.081153 45 H 9.127098 2.741347 11.320247 2.164144 9.570429 46 H 7.298292 4.026474 8.742696 2.147549 6.978069 47 H 10.871456 5.079608 13.145592 3.409910 10.937020 48 H 9.411641 5.892243 11.021973 3.410703 8.778603 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716849 4.881187 6.806504 6.119044 6.982102 34 H 7.005526 6.401308 8.222840 7.713001 8.537697 35 H 6.182641 4.658019 7.120297 5.838354 6.975625 36 H 7.659282 6.337882 8.712960 7.571451 8.677666 37 H 6.512132 5.578433 7.609191 6.822842 7.747771 38 H 6.868401 5.147598 7.712168 6.221553 7.433793 39 H 8.701827 6.876633 9.572254 7.940958 9.237190 40 H 11.144830 10.183111 12.369358 11.506589 12.538439 41 H 11.132187 9.361908 12.046641 10.424368 11.727793 42 H 9.263499 8.506341 10.389199 9.717937 10.598532 43 H 2.930088 4.310251 4.261863 5.311691 5.293935 44 H 9.745314 8.179844 10.467796 9.021995 10.139128 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295796 3.306841 0.000000 34 H 9.899876 2.580932 1.778832 0.000000 35 H 8.215279 3.061753 4.278845 4.722919 0.000000 36 H 9.952628 2.503040 4.740266 4.524236 1.775893 37 H 9.054261 2.485512 4.903850 4.855915 1.774415 38 H 8.597644 4.033055 2.560414 3.472968 3.480698 39 H 10.376849 4.299988 4.507260 4.624591 3.483931 40 H 13.887849 4.520674 6.126480 4.665783 6.465091 41 H 12.858141 5.798297 6.571791 6.165772 5.526652 42 H 11.880084 4.722931 3.644496 2.545669 6.708014 43 H 6.628313 5.173743 4.587983 5.247675 5.931138 44 H 11.127819 6.856597 4.778550 5.183768 7.046710 45 H 4.583595 6.844429 5.935886 7.032738 6.641482 46 H 4.599187 5.558212 4.377822 5.886608 3.815831 47 H 2.672599 8.958695 7.704842 9.070983 8.136036 48 H 2.673289 8.038516 6.602145 8.237554 6.064590 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818359 0.000000 39 H 3.115727 4.659053 2.402308 0.000000 40 H 4.978530 6.192724 6.007486 4.954014 0.000000 41 H 4.495354 6.265495 4.738738 2.502601 4.302423 42 H 6.196409 7.013961 4.498289 5.230509 4.220454 43 H 6.849896 5.676928 6.556535 8.259583 9.368177 44 H 7.089113 8.242353 3.652965 4.475305 6.711761 45 H 7.968182 6.712081 7.407109 9.221824 11.202933 46 H 5.510519 4.979305 4.222173 5.847609 9.407393 47 H 9.698085 8.517423 8.749437 10.635278 13.285135 48 H 7.818995 7.243597 6.302786 7.904250 11.831341 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430394 7.574245 0.000000 44 H 5.422327 4.165623 9.274271 0.000000 45 H 11.588944 9.326859 2.285489 10.236644 0.000000 46 H 8.331787 7.908017 4.774919 7.380515 4.298010 47 H 13.104220 11.229840 4.720159 11.421550 2.460728 48 H 10.349789 10.106379 6.331260 8.969611 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573313613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030346135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000830 -0.000001388 -0.000001105 2 9 0.000000541 -0.000000836 0.000000682 3 9 -0.000000709 0.000000890 0.000001904 4 8 -0.000000496 0.000000601 0.000000185 5 7 0.000000230 -0.000000092 0.000001406 6 7 0.000000118 -0.000000247 -0.000000871 7 7 -0.000000212 0.000000020 0.000002218 8 7 0.000000050 0.000000080 0.000002839 9 7 -0.000000576 0.000000701 -0.000002452 10 6 -0.000000040 0.000000031 0.000000727 11 6 0.000000207 -0.000000159 -0.000000606 12 6 0.000000444 -0.000000331 0.000000854 13 6 -0.000000066 0.000000325 0.000000646 14 6 -0.000000416 0.000000415 -0.000000944 15 6 0.000000253 -0.000000467 -0.000000902 16 6 0.000000261 -0.000000241 0.000001275 17 6 -0.000000647 0.000001024 0.000001003 18 6 0.000000460 -0.000000515 -0.000001280 19 6 -0.000000234 0.000000040 0.000001129 20 6 -0.000000914 0.000001138 0.000001528 21 6 0.000000987 -0.000000995 0.000002618 22 6 0.000000880 -0.000001385 -0.000001599 23 6 0.000000050 0.000000804 0.000001666 24 6 0.000000094 -0.000000434 -0.000001712 25 6 0.000000256 0.000000098 0.000003078 26 6 0.000000402 -0.000000737 -0.000002189 27 6 -0.000000301 0.000000310 -0.000001301 28 6 0.000000124 -0.000000590 -0.000002259 29 6 -0.000000513 0.000000604 -0.000001538 30 6 -0.000000150 0.000000206 -0.000002093 31 6 -0.000000395 0.000000478 -0.000002311 32 1 0.000000317 -0.000000567 -0.000000455 33 1 0.000000370 -0.000000595 0.000000706 34 1 0.000000629 -0.000001069 0.000000807 35 1 -0.000000587 0.000000890 -0.000001056 36 1 -0.000000536 0.000000711 -0.000000769 37 1 -0.000000264 0.000000296 -0.000001698 38 1 -0.000000339 0.000000729 0.000001007 39 1 -0.000000812 0.000001354 0.000001028 40 1 0.000000368 -0.000000361 0.000001503 41 1 -0.000001061 0.000001745 0.000001705 42 1 0.000000659 -0.000001056 0.000002473 43 1 0.000001137 -0.000001767 -0.000001724 44 1 -0.000000354 0.000000675 0.000003294 45 1 0.000000764 -0.000001349 -0.000002265 46 1 -0.000000422 0.000000688 -0.000001063 47 1 0.000000443 -0.000000846 -0.000002643 48 1 -0.000000828 0.000001174 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000078 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= -5.18D-11 DEPred=-1.36D-11 R= 3.80D+00 Trust test= 3.80D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00165 0.00287 0.00364 0.00398 0.00580 Eigenvalues --- 0.00759 0.01015 0.01242 0.01415 0.01516 Eigenvalues --- 0.01816 0.01870 0.01888 0.02045 0.02059 Eigenvalues --- 0.02122 0.02125 0.02137 0.02165 0.02169 Eigenvalues --- 0.02177 0.02187 0.02197 0.02204 0.02216 Eigenvalues --- 0.02223 0.02244 0.02250 0.02254 0.02269 Eigenvalues --- 0.02434 0.02482 0.02512 0.02788 0.04029 Eigenvalues --- 0.04848 0.05104 0.05228 0.05631 0.05656 Eigenvalues --- 0.05690 0.05778 0.06095 0.06636 0.06704 Eigenvalues --- 0.07802 0.08010 0.08448 0.09179 0.12676 Eigenvalues --- 0.14573 0.15321 0.15851 0.15945 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16030 0.16111 0.16190 0.16485 0.17016 Eigenvalues --- 0.17294 0.19433 0.20584 0.21792 0.22137 Eigenvalues --- 0.22596 0.22758 0.23320 0.23904 0.24017 Eigenvalues --- 0.24516 0.24657 0.24838 0.24993 0.25005 Eigenvalues --- 0.25252 0.25380 0.25873 0.26320 0.27711 Eigenvalues --- 0.27873 0.28801 0.29687 0.31271 0.32093 Eigenvalues --- 0.32671 0.33740 0.34212 0.34438 0.34454 Eigenvalues --- 0.34581 0.34613 0.34868 0.35092 0.35343 Eigenvalues --- 0.35358 0.35393 0.35441 0.35509 0.35517 Eigenvalues --- 0.35583 0.35894 0.35922 0.36013 0.36456 Eigenvalues --- 0.36877 0.41056 0.41587 0.42317 0.42734 Eigenvalues --- 0.42954 0.44667 0.44792 0.45248 0.45950 Eigenvalues --- 0.46507 0.46601 0.47123 0.47440 0.47630 Eigenvalues --- 0.48712 0.49084 0.49545 0.50214 0.52192 Eigenvalues --- 0.52612 0.53858 0.55117 0.56267 0.60440 Eigenvalues --- 0.65012 0.66522 1.26104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.07157823D-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= 1.65366619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000472 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.185840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645151 2.625606 2 9 0 -3.560378 -0.997001 1.758479 3 9 0 -6.956546 -0.901356 -1.468916 4 8 0 -0.770055 0.266307 -1.211799 5 7 0 -2.127399 1.985374 0.758411 6 7 0 1.553460 -1.072892 0.258508 7 7 0 -1.847136 2.694278 -0.356607 8 7 0 -3.715104 3.485912 0.629547 9 7 0 8.604787 0.948149 -1.738038 10 6 0 -1.495738 -0.219753 -0.106959 11 6 0 -0.874995 -1.587794 0.300835 12 6 0 -1.371139 0.792305 1.060022 13 6 0 -2.971510 -0.418706 -0.465820 14 6 0 -0.802836 -2.540079 -0.894106 15 6 0 0.486432 -1.413605 0.912342 16 6 0 -3.933700 -0.792068 0.472943 17 6 0 -3.419125 -0.218024 -1.772631 18 6 0 2.652039 -0.969284 1.079843 19 6 0 -5.274922 -0.960537 0.168031 20 6 0 -4.754770 -0.376512 -2.130771 21 6 0 -3.248254 2.459391 1.322217 22 6 0 2.407037 -1.242444 2.403200 23 6 0 -5.662755 -0.745295 -1.148021 24 6 0 3.938450 -0.572861 0.494681 25 6 0 -2.827825 3.582708 -0.387865 26 6 0 5.135996 -0.650199 1.222179 27 6 0 3.975482 -0.100773 -0.826413 28 6 0 6.337641 -0.258661 0.653745 29 6 0 5.171989 0.291949 -1.406202 30 6 0 6.360788 0.216260 -0.666385 31 6 0 7.597626 0.619513 -1.257401 32 1 0 -1.535692 -2.012693 1.063698 33 1 0 -0.318970 1.059880 1.182436 34 1 0 -1.749366 0.384444 1.996070 35 1 0 -0.130775 -2.138378 -1.653790 36 1 0 -1.793465 -2.675408 -1.336212 37 1 0 -0.427965 -3.516461 -0.576240 38 1 0 -0.979125 1.217296 -1.286396 39 1 0 -2.687005 0.064171 -2.521127 40 1 0 -5.989051 -1.246830 0.931411 41 1 0 -5.092942 -0.218796 -3.149150 42 1 0 -3.672743 2.036747 2.221810 43 1 0 3.089900 -1.218589 3.241061 44 1 0 -2.894396 4.325740 -1.170402 45 1 0 5.135262 -1.030914 2.238627 46 1 0 3.048549 -0.044991 -1.387179 47 1 0 7.260744 -0.322696 1.220812 48 1 0 5.194250 0.659147 -2.427307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550910 4.266662 6.300970 0.000000 5 N 4.998600 3.456606 6.051022 2.946066 0.000000 6 N 2.562269 5.329823 8.685253 3.058427 4.811612 7 N 5.874093 4.586320 6.346013 2.790430 1.350688 8 N 7.092983 4.625466 5.844537 4.736003 2.188384 9 N 9.346482 12.806267 15.673167 9.414323 11.067425 10 C 3.817436 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370909 2.395155 3.813846 12 C 3.594520 2.912426 6.360880 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826812 14 C 3.952454 4.125692 6.394056 2.824501 4.996500 15 C 1.749860 4.155259 7.831393 2.985438 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230565 3.618770 3.615595 2.750761 3.595789 18 C 2.537307 6.249435 9.941111 4.299887 5.628175 19 C 6.549093 2.338913 2.347543 4.868563 4.351304 20 C 7.389891 4.115561 2.358248 4.139526 4.563875 21 C 5.881065 3.497769 5.730312 4.168013 1.341226 22 C 1.713114 6.007158 10.138358 5.043655 5.803899 23 C 7.500753 3.595982 1.342097 4.996591 4.856931 24 C 3.976586 7.616397 11.075404 5.078021 6.588524 25 C 7.018647 5.110496 6.190464 3.988960 2.087109 26 C 4.704941 8.719794 12.390910 6.453346 7.740687 27 C 4.965999 8.017112 10.980118 4.775289 6.641448 28 C 6.079131 9.986809 13.477913 7.367169 8.758056 29 C 6.285006 9.377144 12.187258 5.945278 7.799635 30 C 6.760635 10.285013 13.388222 7.151845 8.786872 31 C 8.185517 11.670892 14.634948 8.375256 10.025228 32 H 2.798282 2.369326 6.085628 3.310277 4.053130 33 H 3.249202 3.881921 7.411716 2.562342 2.075271 34 H 3.285830 2.290110 6.385462 3.356104 2.058564 35 H 4.398225 4.970764 6.939420 2.527161 5.177891 36 H 4.823021 3.939054 5.460977 3.117136 5.120727 37 H 3.893251 4.648720 7.089288 3.851012 5.910969 38 H 5.148880 4.564783 6.344412 0.976553 2.467734 39 H 6.424233 4.494874 4.502041 2.330214 3.841816 40 H 6.966786 2.577772 2.610933 5.841306 5.038792 41 H 8.342802 5.199921 2.600402 4.761933 5.377904 42 H 5.774140 3.070981 5.747806 4.832156 2.128912 43 H 2.450280 6.817136 11.100252 6.077181 6.606749 44 H 7.961959 6.111747 6.626666 4.581871 3.128245 45 H 4.438192 8.708952 12.648101 6.961392 8.002204 46 H 4.890281 7.381016 10.042010 3.835283 5.959561 47 H 6.784025 10.855434 14.481050 8.411792 9.678751 48 H 7.108604 9.844142 12.288023 6.099566 8.094085 6 7 8 9 10 6 N 0.000000 7 N 5.112141 0.000000 8 N 6.976971 2.255767 0.000000 9 N 7.602105 10.686440 12.799429 0.000000 10 C 3.187322 2.945739 4.381777 10.297816 0.000000 11 C 2.482803 4.439981 5.823810 10.022688 1.556649 12 C 3.560149 2.418866 3.596525 10.362071 1.549720 13 C 4.629034 3.311617 4.122960 11.725931 1.531752 14 C 3.005544 5.364510 6.864065 10.068929 2.546297 15 C 1.296971 4.891879 6.460506 8.860591 2.528489 16 C 5.498525 4.146868 4.286422 12.850309 2.570504 17 C 5.439019 3.599691 4.424613 12.080381 2.544383 18 C 1.375573 5.977261 7.784089 6.859461 4.378853 19 C 6.829905 5.038118 4.734653 14.139395 3.860908 20 C 6.781398 4.586037 4.859894 13.430812 3.839489 21 C 6.055160 2.199263 1.323437 12.334650 3.505947 22 C 2.314530 6.419681 7.936233 7.769212 4.751678 23 C 7.359307 5.197686 4.985599 14.379799 4.327128 24 C 2.448262 6.698649 8.664220 5.391957 5.478783 25 C 6.425579 1.323645 1.353426 11.809677 4.038821 26 C 3.733885 7.902040 9.787778 4.832195 6.777300 27 C 2.826351 6.475794 8.609834 4.833400 5.519604 28 C 4.869042 8.759637 10.727538 3.509554 7.870325 29 C 4.210440 7.492726 9.660543 3.510671 6.812375 30 C 5.062385 8.579426 10.672096 2.592225 7.888477 31 C 6.457102 9.711829 11.821788 1.163351 9.204193 32 H 3.327825 4.926443 5.930681 10.929118 2.141651 33 H 2.984687 2.715732 4.210111 9.390159 2.164435 34 H 4.006446 3.298482 3.917985 11.021334 2.202750 35 H 2.762027 5.289910 7.049374 9.265192 2.817257 36 H 4.038948 5.458574 6.746759 11.018860 2.762236 37 H 3.254824 6.374603 7.828948 10.142639 3.496949 38 H 3.747756 1.949212 4.037701 9.598322 1.929526 39 H 5.196232 3.508274 4.763617 11.353379 2.707016 40 H 7.574465 5.860613 5.259353 14.997466 4.724718 41 H 7.517731 5.178760 5.468258 13.819579 4.711136 42 H 6.390431 3.226984 2.153410 12.946164 3.905676 43 H 3.358199 7.254521 8.675276 7.739519 5.764980 44 H 7.139358 2.102542 2.149113 11.998397 4.873260 45 H 4.092913 8.328636 10.065774 5.636324 7.080248 46 H 2.449521 5.703806 7.891860 5.655193 4.724410 47 H 5.836258 9.723367 11.632898 3.489454 8.857175 48 H 4.844472 7.616473 9.834202 3.491472 7.135294 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837535 4.485193 17 C 3.556422 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391987 5.858029 4.277854 2.217054 19 C 4.446397 4.371227 2.449705 4.860312 5.826875 20 C 4.736303 4.795441 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399574 5.990564 5.395922 22 C 3.912919 4.496548 6.151308 4.781148 2.437350 23 C 5.072636 5.065337 2.795507 5.186958 6.519527 24 C 4.923101 5.511355 6.978100 5.317751 3.577390 25 C 5.569735 3.464775 4.004752 6.468801 6.134981 26 C 6.153046 6.667077 8.284599 6.581796 4.721994 27 C 5.197023 5.739563 6.963606 5.365364 4.113426 28 C 7.342564 7.790691 9.377597 7.654223 5.969708 29 C 6.558462 7.010360 8.228361 6.631830 5.499001 30 C 7.519753 7.943236 9.356024 7.678983 6.297372 31 C 8.893010 9.264937 10.649466 8.982360 7.707817 32 H 1.094997 2.809824 2.634729 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184001 2.615292 34 H 2.743732 1.088849 2.863492 4.219227 3.066960 35 H 2.162769 4.182366 3.526800 1.090940 2.737020 36 H 2.169428 4.236194 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705447 3.781909 3.728800 39 H 3.738428 3.884111 2.130352 3.602694 4.903390 40 H 5.164054 5.049725 3.426894 5.648171 6.477659 41 H 5.618508 5.708877 3.426470 5.373880 7.003764 42 H 4.965363 2.862825 3.707335 6.236396 5.560429 43 H 4.949913 5.357378 7.149928 5.830896 3.498429 44 H 6.419689 4.447501 4.797098 7.182649 6.979105 45 H 6.339427 6.859044 8.567880 6.881323 4.849443 46 H 4.541347 5.120888 6.101612 4.615382 3.704773 47 H 8.284750 8.705083 10.370774 8.626181 6.868518 48 H 7.023335 7.435289 8.466925 6.967840 6.132953 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429735 4.095831 6.828471 4.139497 4.715406 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611001 1.388789 1.387889 24 C 7.875232 7.707174 1.467794 9.227308 9.083151 25 C 4.593759 4.088126 7.273494 5.190220 4.735637 26 C 9.101696 9.074457 2.508410 10.468751 10.447221 27 C 8.044960 7.455823 2.477827 9.343344 8.831460 28 C 10.286771 10.054026 3.777592 11.643889 11.437176 29 C 9.360548 8.614034 3.757829 10.638838 9.975589 30 C 10.406309 9.851857 4.267276 11.724796 11.227262 31 C 11.745559 11.060549 5.696123 13.047257 12.423225 32 H 2.754880 3.848757 4.315791 3.986363 4.821222 33 H 4.123028 4.469499 3.599296 5.447252 5.719867 34 H 2.911256 4.165834 4.695148 4.192880 5.161619 35 H 4.560459 3.809873 4.072295 5.582883 4.971218 36 H 3.376480 2.978585 5.339540 4.162219 3.832176 37 H 4.562158 4.610649 4.326331 5.529889 5.567503 38 H 3.982754 2.872310 4.854438 5.031121 4.184338 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167133 8.856204 3.403966 1.084588 42 H 3.335989 4.593895 7.095293 3.970982 5.093089 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474732 4.613438 7.991485 5.950045 5.147278 45 H 9.242335 9.483065 2.740981 10.614341 10.832017 46 H 7.264295 6.481460 2.664158 8.516869 7.845675 47 H 11.229212 11.091946 4.655976 12.595956 12.474316 48 H 9.686947 8.682641 4.627605 10.907003 10.007173 21 22 23 24 25 21 C 0.000000 22 C 6.845029 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.843985 2.536930 9.742245 0.000000 25 C 2.088776 7.646955 5.229367 7.989376 0.000000 26 C 8.942886 3.031960 11.056216 1.403335 9.161452 27 C 7.959486 3.767471 9.665115 1.403399 7.748893 28 C 9.986193 4.413396 12.144656 2.424899 9.992339 29 C 9.112770 4.950845 10.887342 2.425463 8.709944 30 C 10.065777 5.213666 12.071543 2.799733 9.789849 31 C 11.299235 6.618845 13.330881 4.228607 10.873208 32 H 4.795752 4.234697 4.850840 5.688860 5.923273 33 H 3.249442 3.771217 6.102927 4.611343 3.889069 34 H 2.646913 4.481987 5.145505 5.960022 4.132205 35 H 6.301966 4.868507 5.727066 4.860594 6.450386 36 H 5.962367 5.803517 4.328066 6.373988 6.413523 37 H 6.875243 4.699516 5.950573 5.373754 7.496200 38 H 3.673773 5.579385 5.080088 5.528060 3.133724 39 H 4.563264 7.204547 3.375758 7.307364 4.117128 40 H 4.626096 8.524111 2.163803 9.959932 5.921003 41 H 5.528895 9.387552 2.146254 9.745200 5.216022 42 H 1.080780 6.910117 4.801631 8.229416 3.148697 43 H 7.575071 1.081149 9.802909 2.946117 8.440440 44 H 3.133947 8.478237 5.777517 8.570682 1.081153 45 H 9.127178 2.741357 11.320253 2.164143 9.570513 46 H 7.298115 4.026464 8.742679 2.147550 6.977865 47 H 10.871491 5.079611 13.145599 3.409909 10.937058 48 H 9.411466 5.892233 11.021959 3.410703 8.778395 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811235 6.131965 8.076760 7.510311 8.385452 33 H 5.716871 4.881077 6.806507 6.118938 6.982048 34 H 7.005541 6.401229 8.222840 7.712922 8.537655 35 H 6.182617 4.658083 7.120285 5.838416 6.975649 36 H 7.659260 6.337933 8.712949 7.571503 8.677687 37 H 6.512099 5.578517 7.609175 6.822925 7.747806 38 H 6.868420 5.147526 7.712176 6.221481 7.433761 39 H 8.701839 6.876627 9.572265 7.940952 9.237194 40 H 11.144828 10.183090 12.369353 11.506567 12.538425 41 H 11.132197 9.361910 12.046652 10.424372 11.727801 42 H 9.263521 8.506233 10.389201 9.717822 10.598470 43 H 2.930096 4.310234 4.261864 5.311674 5.293924 44 H 9.745338 8.179706 10.467796 9.021843 10.139048 45 H 1.085408 3.406570 2.133996 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295736 3.306844 0.000000 34 H 9.899828 2.580938 1.778833 0.000000 35 H 8.215308 3.061753 4.278838 4.722917 0.000000 36 H 9.952654 2.503040 4.740264 4.524239 1.775893 37 H 9.054302 2.485512 4.903847 4.855918 1.774415 38 H 8.597608 4.033056 2.560414 3.472966 3.480693 39 H 10.376852 4.299984 4.507261 4.624587 3.483935 40 H 13.887834 4.520670 6.126478 4.665777 6.465100 41 H 12.858150 5.798292 6.571793 6.165767 5.526662 42 H 11.880012 4.722941 3.644497 2.545671 6.708016 43 H 6.628301 5.173742 4.588001 5.247687 5.931133 44 H 11.127724 6.856604 4.778547 5.183768 7.046708 45 H 4.583597 6.844411 5.935958 7.032793 6.641426 46 H 4.599186 5.558229 4.377653 5.886491 3.815947 47 H 2.672599 8.958686 7.704872 9.071006 8.136006 48 H 2.673288 8.038530 6.602002 8.237447 6.064682 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818356 0.000000 39 H 3.115723 4.659053 2.402314 0.000000 40 H 4.978543 6.192731 6.007490 4.954014 0.000000 41 H 4.495357 6.265499 4.738745 2.502602 4.302423 42 H 6.196419 7.013970 4.498287 5.230506 4.220460 43 H 6.849891 5.676916 6.556552 8.259596 9.368171 44 H 7.089120 8.242356 3.652964 4.475315 6.711784 45 H 7.968130 6.711997 7.407156 9.221839 11.202935 46 H 5.510607 4.979445 4.222047 5.847592 9.407363 47 H 9.698058 8.517381 8.749463 10.635294 13.285136 48 H 7.819073 7.243718 6.302679 7.904238 11.831312 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430402 7.574261 0.000000 44 H 5.422348 4.165623 9.274287 0.000000 45 H 11.588953 9.326938 2.285520 10.236729 0.000000 46 H 8.331784 7.907857 4.774898 7.380303 4.298009 47 H 13.104233 11.229875 4.720166 11.421591 2.460730 48 H 10.349790 10.106217 6.331238 8.969388 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629287 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0575791550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0032824416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000000 0.000003 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3023 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1353 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000935 -0.000001471 -0.000001156 2 9 0.000000617 -0.000000855 0.000000709 3 9 -0.000000545 0.000000914 0.000001961 4 8 -0.000000296 0.000000646 0.000000533 5 7 0.000000030 -0.000000281 0.000001780 6 7 0.000000022 -0.000000132 -0.000001154 7 7 0.000000133 0.000000273 0.000002068 8 7 0.000000284 -0.000000431 0.000003432 9 7 -0.000000621 0.000000653 -0.000002428 10 6 -0.000000121 0.000000005 0.000000390 11 6 -0.000000050 0.000000068 -0.000000574 12 6 0.000000471 -0.000000625 0.000000942 13 6 -0.000000276 0.000000338 0.000000752 14 6 -0.000000326 0.000000431 -0.000001091 15 6 0.000000382 -0.000000504 -0.000000773 16 6 0.000000170 -0.000000131 0.000000868 17 6 -0.000000474 0.000000977 0.000001289 18 6 0.000000222 -0.000000753 -0.000001509 19 6 0.000000161 0.000000009 0.000001469 20 6 -0.000000694 0.000001229 0.000001432 21 6 0.000000550 -0.000000632 0.000002472 22 6 0.000000775 -0.000001276 -0.000001281 23 6 -0.000000489 0.000000696 0.000001566 24 6 0.000000258 -0.000000350 -0.000001588 25 6 -0.000000025 0.000000194 0.000002685 26 6 0.000000481 -0.000000746 -0.000002042 27 6 -0.000000279 0.000000322 -0.000001519 28 6 0.000000191 -0.000000457 -0.000002330 29 6 -0.000000332 0.000000568 -0.000001593 30 6 -0.000000185 0.000000208 -0.000002123 31 6 -0.000000451 0.000000459 -0.000002262 32 1 0.000000349 -0.000000531 -0.000000474 33 1 0.000000469 -0.000000640 0.000000706 34 1 0.000000700 -0.000001004 0.000000784 35 1 -0.000000637 0.000000827 -0.000001012 36 1 -0.000000485 0.000000728 -0.000000730 37 1 -0.000000275 0.000000294 -0.000001651 38 1 -0.000000450 0.000000680 0.000000972 39 1 -0.000000896 0.000001364 0.000000989 40 1 0.000000277 -0.000000364 0.000001425 41 1 -0.000001101 0.000001754 0.000001638 42 1 0.000000883 -0.000001017 0.000002231 43 1 0.000001081 -0.000001776 -0.000001645 44 1 -0.000000290 0.000000701 0.000003247 45 1 0.000000761 -0.000001252 -0.000002286 46 1 -0.000000499 0.000000601 -0.000001061 47 1 0.000000418 -0.000000806 -0.000002637 48 1 -0.000000826 0.000001094 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003432 RMS 0.000001111 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 0.000000065 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 5.18D-11 DEPred=-5.19D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00255 0.00367 0.00375 0.00589 Eigenvalues --- 0.00750 0.01018 0.01314 0.01424 0.01516 Eigenvalues --- 0.01812 0.01865 0.01896 0.02044 0.02060 Eigenvalues --- 0.02120 0.02124 0.02132 0.02164 0.02169 Eigenvalues --- 0.02179 0.02194 0.02197 0.02203 0.02222 Eigenvalues --- 0.02236 0.02244 0.02254 0.02266 0.02273 Eigenvalues --- 0.02435 0.02487 0.02514 0.02791 0.04032 Eigenvalues --- 0.04848 0.05106 0.05236 0.05631 0.05661 Eigenvalues --- 0.05688 0.05791 0.06144 0.06660 0.06700 Eigenvalues --- 0.07870 0.08018 0.08455 0.09176 0.12650 Eigenvalues --- 0.14616 0.15357 0.15812 0.15940 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16029 0.16103 0.16185 0.16484 0.17011 Eigenvalues --- 0.17381 0.19457 0.20503 0.21877 0.22159 Eigenvalues --- 0.22625 0.22777 0.23334 0.23928 0.23995 Eigenvalues --- 0.24544 0.24644 0.24872 0.24992 0.24997 Eigenvalues --- 0.25254 0.25385 0.25873 0.26399 0.27689 Eigenvalues --- 0.27882 0.28821 0.29705 0.31279 0.32125 Eigenvalues --- 0.32700 0.33825 0.34214 0.34430 0.34452 Eigenvalues --- 0.34561 0.34605 0.34873 0.35029 0.35343 Eigenvalues --- 0.35355 0.35380 0.35449 0.35504 0.35515 Eigenvalues --- 0.35579 0.35891 0.35907 0.36012 0.36427 Eigenvalues --- 0.36831 0.41085 0.41573 0.42322 0.42701 Eigenvalues --- 0.42849 0.44703 0.44820 0.45289 0.46076 Eigenvalues --- 0.46525 0.46810 0.47225 0.47464 0.47602 Eigenvalues --- 0.48980 0.49110 0.49600 0.50245 0.52225 Eigenvalues --- 0.52584 0.53861 0.55055 0.56271 0.60581 Eigenvalues --- 0.65027 0.66537 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.19800736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52271 0.47729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 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3.13981 D97 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 -0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00001 -0.00000 -0.00001 0.02390 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12002 -0.00000 -0.00000 -0.00000 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01094 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.936551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645145 2.625602 2 9 0 -3.560381 -0.997018 1.758470 3 9 0 -6.956541 -0.901354 -1.468933 4 8 0 -0.770053 0.266323 -1.211790 5 7 0 -2.127409 1.985371 0.758430 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847150 2.694283 -0.356584 8 7 0 -3.715118 3.485905 0.629578 9 7 0 8.604796 0.948116 -1.738052 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874993 -1.587789 0.300830 12 6 0 -1.371146 0.792302 1.060034 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802831 -2.540067 -0.894118 15 6 0 0.486434 -1.413601 0.912338 16 6 0 -3.933701 -0.792074 0.472935 17 6 0 -3.419122 -0.218009 -1.772633 18 6 0 2.652041 -0.969280 1.079841 19 6 0 -5.274921 -0.960545 0.168018 20 6 0 -4.754765 -0.376497 -2.130777 21 6 0 -3.248265 2.459381 1.322241 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745292 -1.148033 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827841 3.582710 -0.387835 26 6 0 5.135991 -0.650143 1.222197 27 6 0 3.975496 -0.100836 -0.826438 28 6 0 6.337636 -0.258613 0.653760 29 6 0 5.172004 0.291878 -1.406230 30 6 0 6.360794 0.216244 -0.666393 31 6 0 7.597634 0.619487 -1.257413 32 1 0 -1.535689 -2.012695 1.063690 33 1 0 -0.318979 1.059879 1.182452 34 1 0 -1.749375 0.384432 1.996076 35 1 0 -0.130771 -2.138360 -1.653799 36 1 0 -1.793460 -2.675396 -1.336225 37 1 0 -0.427958 -3.516450 -0.576257 38 1 0 -0.979129 1.217311 -1.286382 39 1 0 -2.687001 0.064194 -2.521125 40 1 0 -5.989051 -1.246846 0.931394 41 1 0 -5.092935 -0.218774 -3.149156 42 1 0 -3.672751 2.036731 2.221832 43 1 0 3.089898 -1.218585 3.241061 44 1 0 -2.894416 4.325747 -1.170367 45 1 0 5.135250 -1.030803 2.238664 46 1 0 3.048569 -0.045095 -1.387219 47 1 0 7.260733 -0.322603 1.220843 48 1 0 5.194272 0.659026 -2.427352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550903 4.266662 6.300971 0.000000 5 N 4.998591 3.456606 6.051020 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811621 7 N 5.874085 4.586318 6.346007 2.790430 1.350688 8 N 7.092973 4.625466 5.844537 4.736006 2.188384 9 N 9.346484 12.806276 15.673167 9.414328 11.067454 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594511 2.912426 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952457 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249439 9.941112 4.299885 5.628180 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881055 3.497771 5.730314 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043649 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616402 11.075404 5.078021 6.588536 25 C 7.018637 5.110494 6.190458 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453337 7.740671 27 C 4.966001 8.017127 10.980121 4.775304 6.641499 28 C 6.079131 9.986810 13.477912 7.367162 8.758049 29 C 6.285008 9.377159 12.187261 5.945292 7.799686 30 C 6.760637 10.285021 13.388223 7.151849 8.786895 31 C 8.185519 11.670901 14.634948 8.375261 10.025255 32 H 2.798283 2.369324 6.085631 3.310276 4.053128 33 H 3.249191 3.881921 7.411715 2.562342 2.075271 34 H 3.285824 2.290110 6.385462 3.356103 2.058563 35 H 4.398228 4.970761 6.939416 2.527163 5.177893 36 H 4.823024 3.939047 5.460975 3.117139 5.120727 37 H 3.893257 4.648716 7.089288 3.851013 5.910969 38 H 5.148873 4.564782 6.344409 0.976553 2.467736 39 H 6.424230 4.494874 4.502040 2.330215 3.841815 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342801 5.199921 2.600402 4.761934 5.377902 42 H 5.774131 3.070987 5.747814 4.832159 2.128912 43 H 2.450279 6.817138 11.100253 6.077175 6.606745 44 H 7.961951 6.111744 6.626658 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961377 8.002163 46 H 4.890284 7.381038 10.042016 3.835313 5.959643 47 H 6.784024 10.855430 14.481047 8.411781 9.678728 48 H 7.108607 9.844162 12.288027 6.099588 8.094159 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686473 12.799465 0.000000 10 C 3.187325 2.945738 4.381778 10.297824 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560158 2.418866 3.596525 10.362093 1.549720 13 C 4.629036 3.311613 4.122961 11.725936 1.531752 14 C 3.005540 5.364509 6.864066 10.068917 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146864 4.286423 12.850316 2.570504 17 C 5.439020 3.599685 4.424614 12.080382 2.544383 18 C 1.375573 5.977267 7.784094 6.859462 4.378854 19 C 6.829907 5.038113 4.734653 14.139399 3.860908 20 C 6.781398 4.586031 4.859895 13.430811 3.839489 21 C 6.055168 2.199263 1.323437 12.334681 3.505949 22 C 2.314530 6.419678 7.936228 7.769215 4.751676 23 C 7.359308 5.197680 4.985600 14.379800 4.327128 24 C 2.448262 6.698663 8.664233 5.391957 5.478786 25 C 6.425588 1.323645 1.353426 11.809714 4.038820 26 C 3.733889 7.902024 9.787758 4.832195 6.777295 27 C 2.826346 6.475851 8.609891 4.833400 5.519620 28 C 4.869044 8.759630 10.727529 3.509554 7.870322 29 C 4.210436 7.492784 9.660603 3.510671 6.812390 30 C 5.062384 8.579452 10.672123 2.592225 7.888483 31 C 6.457101 9.711859 11.821821 1.163351 9.204200 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984697 2.715735 4.210111 9.390185 2.164436 34 H 4.006454 3.298482 3.917984 11.021356 2.202750 35 H 2.762024 5.289911 7.049377 9.265180 2.817257 36 H 4.038945 5.458573 6.746761 11.018848 2.762237 37 H 3.254818 6.374603 7.828948 10.142620 3.496949 38 H 3.747761 1.949212 4.037704 9.598338 1.929526 39 H 5.196232 3.508269 4.763618 11.353377 2.707017 40 H 7.574467 5.860609 5.259354 14.997472 4.724718 41 H 7.517730 5.178753 5.468259 13.819576 4.711136 42 H 6.390438 3.226984 2.153410 12.946193 3.905678 43 H 3.358199 7.254517 8.675270 7.739525 5.764977 44 H 7.139367 2.102542 2.149113 11.998438 4.873259 45 H 4.092921 8.328594 10.065725 5.636323 7.080237 46 H 2.449512 5.703898 7.891951 5.655193 4.724437 47 H 5.836262 9.723343 11.632868 3.489454 8.857168 48 H 4.844466 7.616559 9.834292 3.491472 7.135316 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556422 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391992 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801593 2.524179 3.399577 5.990566 5.395923 22 C 3.912919 4.496545 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511365 6.978102 5.317747 3.577390 25 C 5.569735 3.464775 4.004749 6.468801 6.134982 26 C 6.153050 6.667066 8.284596 6.581809 4.721997 27 C 5.197019 5.739603 6.963616 5.365337 4.113423 28 C 7.342567 7.790687 9.377595 7.654230 5.969710 29 C 6.558458 7.010398 8.228371 6.631804 5.498998 30 C 7.519752 7.943254 9.356028 7.678974 6.297372 31 C 8.893008 9.264957 10.649471 8.982349 7.707817 32 H 1.094997 2.809822 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863491 4.219226 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705445 3.781910 3.728800 39 H 3.738429 3.884110 2.130352 3.602696 4.903390 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618509 5.708876 3.426470 5.373880 7.003764 42 H 4.965365 2.862824 3.707340 6.236398 5.560430 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797094 7.182649 6.979106 45 H 6.339436 6.859014 8.567873 6.881352 4.849450 46 H 4.541338 5.120952 6.101630 4.615335 3.704768 47 H 8.284754 8.705068 10.370769 8.626197 6.868521 48 H 7.023328 7.435344 8.466940 6.967801 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429738 4.095834 6.828476 4.139500 4.715409 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707174 1.467794 9.227311 9.083150 25 C 4.593756 4.088122 7.273499 5.190216 4.735632 26 C 9.101694 9.074453 2.508410 10.468750 10.447218 27 C 8.044971 7.455829 2.477827 9.343353 8.831463 28 C 10.286770 10.054022 3.777593 11.643888 11.437172 29 C 9.360559 8.614039 3.757829 10.638846 9.975592 30 C 10.406315 9.851857 4.267277 11.724800 11.227262 31 C 11.745565 11.060550 5.696124 13.047261 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911255 4.165833 4.695155 4.192879 5.161619 35 H 4.560456 3.809872 4.072294 5.582879 4.971216 36 H 3.376476 2.978587 5.339539 4.162215 3.832176 37 H 4.562155 4.610650 4.326329 5.529887 5.567503 38 H 3.982753 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335996 4.593901 7.095297 3.970989 5.093096 43 H 7.561440 8.276812 2.219177 8.915176 9.544867 44 H 5.474728 4.613432 7.991490 5.950039 5.147270 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264312 6.481471 2.664157 8.516882 7.845682 47 H 11.229208 11.091940 4.655976 12.595952 12.474311 48 H 9.686963 8.682649 4.627605 10.907014 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711892 8.830621 0.000000 24 C 7.843996 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229361 7.989390 0.000000 26 C 8.942868 3.031959 11.056214 1.403336 9.161434 27 C 7.959538 3.767476 9.665121 1.403399 7.748953 28 C 9.986184 4.413396 12.144654 2.424900 9.992330 29 C 9.112823 4.950850 10.887346 2.425464 8.710007 30 C 10.065801 5.213669 12.071544 2.799734 9.789877 31 C 11.299263 6.618848 13.330882 4.228607 10.873242 32 H 4.795751 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611356 3.889071 34 H 2.646911 4.481986 5.145505 5.960033 4.132204 35 H 6.301969 4.868509 5.727063 4.860590 6.450388 36 H 5.962368 5.803518 4.328064 6.373985 6.413523 37 H 6.875244 4.699519 5.950572 5.373747 7.496200 38 H 3.673776 5.579381 5.080086 5.528066 3.133725 39 H 4.563266 7.204544 3.375758 7.307363 4.117125 40 H 4.626099 8.524113 2.163803 9.959936 5.920999 41 H 5.528898 9.387550 2.146254 9.745198 5.216016 42 H 1.080780 6.910112 4.801639 8.229427 3.148697 43 H 7.575065 1.081149 9.802909 2.946120 8.440436 44 H 3.133947 8.478233 5.777510 8.570696 1.081153 45 H 9.127132 2.741352 11.320250 2.164144 9.570466 46 H 7.298197 4.026469 8.742687 2.147550 6.977960 47 H 10.871465 5.079609 13.145596 3.409910 10.937031 48 H 9.411544 5.892238 11.021966 3.410703 8.778488 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131960 8.076762 7.510306 8.385451 33 H 5.716856 4.881128 6.806501 6.118986 6.982071 34 H 7.005533 6.401266 8.222838 7.712959 8.537673 35 H 6.182631 4.658053 7.120293 5.838387 6.975639 36 H 7.659272 6.337909 8.712956 7.571479 8.677679 37 H 6.512117 5.578478 7.609186 6.822887 7.747792 38 H 6.868409 5.147559 7.712170 6.221513 7.433774 39 H 8.701835 6.876631 9.572261 7.940956 9.237193 40 H 11.144827 10.183099 12.369354 11.506577 12.538430 41 H 11.132193 9.361910 12.046648 10.424372 11.727799 42 H 9.263503 8.506281 10.389192 9.717872 10.598492 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745320 8.179768 10.467788 9.021909 10.139078 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295760 3.306842 0.000000 34 H 9.899849 2.580935 1.778833 0.000000 35 H 8.215296 3.061753 4.278841 4.722918 0.000000 36 H 9.952643 2.503040 4.740265 4.524237 1.775893 37 H 9.054285 2.485512 4.903848 4.855916 1.774415 38 H 8.597622 4.033056 2.560416 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624587 3.483936 40 H 13.887840 4.520671 6.126478 4.665777 6.465096 41 H 12.858146 5.798295 6.571792 6.165766 5.526661 42 H 11.880038 4.722942 3.644494 2.545669 6.708019 43 H 6.628307 5.173742 4.587996 5.247686 5.931134 44 H 11.127760 6.856602 4.778549 5.183767 7.046710 45 H 4.583596 6.844421 5.935920 7.032765 6.641455 46 H 4.599186 5.558220 4.377734 5.886547 3.815891 47 H 2.672600 8.958690 7.704853 9.070993 8.136023 48 H 2.673289 8.038522 6.602068 8.237497 6.064638 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659055 2.402310 0.000000 40 H 4.978538 6.192727 6.007489 4.954014 0.000000 41 H 4.495359 6.265500 4.738741 2.502602 4.302423 42 H 6.196421 7.013972 4.498290 5.230511 4.220468 43 H 6.849892 5.676919 6.556548 8.259592 9.368174 44 H 7.089119 8.242356 3.652965 4.475310 6.711778 45 H 7.968157 6.712041 7.407132 9.221833 11.202933 46 H 5.510564 4.979377 4.222107 5.847601 9.407377 47 H 9.698073 8.517405 8.749448 10.635287 13.285134 48 H 7.819036 7.243661 6.302728 7.904244 11.831325 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422340 4.165623 9.274283 0.000000 45 H 11.588950 9.326893 2.285503 10.236682 0.000000 46 H 8.331787 7.907932 4.774909 7.380403 4.298010 47 H 13.104228 11.229849 4.720162 11.421562 2.460729 48 H 10.349791 10.106289 6.331250 8.969488 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572472293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029505346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2813 2472. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000865 -0.000001386 -0.000001118 2 9 0.000000588 -0.000000843 0.000000688 3 9 -0.000000523 0.000000915 0.000001956 4 8 -0.000000376 0.000000626 0.000000442 5 7 0.000000414 -0.000000492 0.000001859 6 7 0.000000065 -0.000000177 -0.000001060 7 7 -0.000000023 0.000000232 0.000002012 8 7 0.000000432 -0.000000303 0.000003009 9 7 -0.000000546 0.000000701 -0.000002464 10 6 -0.000000026 0.000000058 0.000000399 11 6 0.000000094 -0.000000131 -0.000000463 12 6 0.000000408 -0.000000571 0.000000901 13 6 -0.000000186 0.000000304 0.000000880 14 6 -0.000000358 0.000000466 -0.000001022 15 6 0.000000256 -0.000000526 -0.000000883 16 6 0.000000155 -0.000000170 0.000001017 17 6 -0.000000608 0.000000990 0.000001083 18 6 0.000000385 -0.000000642 -0.000001381 19 6 0.000000088 0.000000025 0.000001369 20 6 -0.000000743 0.000001211 0.000001452 21 6 0.000000426 -0.000000484 0.000002382 22 6 0.000000820 -0.000001324 -0.000001482 23 6 -0.000000420 0.000000714 0.000001591 24 6 0.000000116 -0.000000365 -0.000001654 25 6 -0.000000230 0.000000352 0.000002987 26 6 0.000000467 -0.000000775 -0.000002089 27 6 -0.000000248 0.000000348 -0.000001430 28 6 0.000000257 -0.000000484 -0.000002365 29 6 -0.000000447 0.000000597 -0.000001578 30 6 -0.000000205 0.000000180 -0.000002051 31 6 -0.000000485 0.000000435 -0.000002244 32 1 0.000000334 -0.000000524 -0.000000504 33 1 0.000000463 -0.000000620 0.000000687 34 1 0.000000704 -0.000001014 0.000000834 35 1 -0.000000609 0.000000851 -0.000001051 36 1 -0.000000518 0.000000723 -0.000000755 37 1 -0.000000272 0.000000297 -0.000001661 38 1 -0.000000421 0.000000688 0.000001005 39 1 -0.000000850 0.000001369 0.000000974 40 1 0.000000298 -0.000000358 0.000001439 41 1 -0.000001083 0.000001747 0.000001669 42 1 0.000000837 -0.000001108 0.000002368 43 1 0.000001109 -0.000001778 -0.000001663 44 1 -0.000000271 0.000000621 0.000003308 45 1 0.000000756 -0.000001314 -0.000002271 46 1 -0.000000476 0.000000639 -0.000001049 47 1 0.000000405 -0.000000830 -0.000002659 48 1 -0.000000818 0.000001130 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000021 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -1.86D-11 DEPred=-3.94D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00173 0.00280 0.00365 0.00377 0.00580 Eigenvalues --- 0.00756 0.01013 0.01221 0.01413 0.01516 Eigenvalues --- 0.01814 0.01872 0.01890 0.02044 0.02059 Eigenvalues --- 0.02121 0.02125 0.02135 0.02164 0.02169 Eigenvalues --- 0.02177 0.02191 0.02197 0.02204 0.02221 Eigenvalues --- 0.02227 0.02244 0.02254 0.02256 0.02271 Eigenvalues --- 0.02433 0.02484 0.02511 0.02789 0.04035 Eigenvalues --- 0.04848 0.05123 0.05234 0.05626 0.05658 Eigenvalues --- 0.05689 0.05775 0.06107 0.06640 0.06693 Eigenvalues --- 0.07823 0.08020 0.08449 0.09173 0.12679 Eigenvalues --- 0.14534 0.15298 0.15791 0.15941 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16034 0.16109 0.16200 0.16468 0.17027 Eigenvalues --- 0.17310 0.19523 0.20553 0.21736 0.22143 Eigenvalues --- 0.22601 0.22750 0.23309 0.23911 0.23991 Eigenvalues --- 0.24537 0.24656 0.24854 0.24993 0.25001 Eigenvalues --- 0.25262 0.25387 0.25875 0.26390 0.27676 Eigenvalues --- 0.27882 0.28796 0.29704 0.31302 0.32066 Eigenvalues --- 0.32679 0.33692 0.34211 0.34428 0.34453 Eigenvalues --- 0.34561 0.34608 0.34875 0.35085 0.35343 Eigenvalues --- 0.35362 0.35382 0.35446 0.35506 0.35518 Eigenvalues --- 0.35578 0.35894 0.35915 0.36009 0.36447 Eigenvalues --- 0.36846 0.41002 0.41571 0.42317 0.42758 Eigenvalues --- 0.42984 0.44678 0.44772 0.45237 0.45854 Eigenvalues --- 0.46486 0.46572 0.47100 0.47448 0.47597 Eigenvalues --- 0.48691 0.49130 0.49555 0.50206 0.52210 Eigenvalues --- 0.52678 0.53799 0.55124 0.56334 0.60411 Eigenvalues --- 0.64969 0.66479 1.26091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.21458304D-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= 1.73229610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12567 D5 -2.84975 -0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 -0.00000 0.00000 -0.00000 -0.00000 3.00494 D9 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000013 0.000004 NO Predicted change in Energy=-1.821413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645148 2.625604 2 9 0 -3.560379 -0.997011 1.758473 3 9 0 -6.956543 -0.901354 -1.468926 4 8 0 -0.770053 0.266317 -1.211793 5 7 0 -2.127405 1.985372 0.758423 6 7 0 1.553461 -1.072890 0.258506 7 7 0 -1.847144 2.694281 -0.356594 8 7 0 -3.715113 3.485906 0.629565 9 7 0 8.604792 0.948129 -1.738047 10 6 0 -1.495738 -0.219749 -0.106957 11 6 0 -0.874994 -1.587791 0.300832 12 6 0 -1.371143 0.792303 1.060029 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802834 -2.540072 -0.894113 15 6 0 0.486433 -1.413603 0.912340 16 6 0 -3.933700 -0.792071 0.472938 17 6 0 -3.419123 -0.218014 -1.772632 18 6 0 2.652040 -0.969282 1.079842 19 6 0 -5.274921 -0.960541 0.168023 20 6 0 -4.754767 -0.376502 -2.130775 21 6 0 -3.248261 2.459384 1.322231 22 6 0 2.407037 -1.242441 2.403200 23 6 0 -5.662753 -0.745292 -1.148028 24 6 0 3.938452 -0.572861 0.494680 25 6 0 -2.827835 3.582709 -0.387848 26 6 0 5.135993 -0.650165 1.222190 27 6 0 3.975490 -0.100811 -0.826428 28 6 0 6.337638 -0.258631 0.653754 29 6 0 5.171998 0.291906 -1.406219 30 6 0 6.360791 0.216251 -0.666390 31 6 0 7.597631 0.619498 -1.257408 32 1 0 -1.535690 -2.012694 1.063693 33 1 0 -0.318975 1.059880 1.182446 34 1 0 -1.749371 0.384437 1.996074 35 1 0 -0.130773 -2.138368 -1.653795 36 1 0 -1.793462 -2.675401 -1.336219 37 1 0 -0.427961 -3.516455 -0.576249 38 1 0 -0.979127 1.217305 -1.286388 39 1 0 -2.687002 0.064186 -2.521126 40 1 0 -5.989051 -1.246839 0.931401 41 1 0 -5.092938 -0.218781 -3.149154 42 1 0 -3.672748 2.036736 2.221823 43 1 0 3.089899 -1.218588 3.241061 44 1 0 -2.894409 4.325743 -1.170381 45 1 0 5.135255 -1.030846 2.238650 46 1 0 3.048561 -0.045054 -1.387203 47 1 0 7.260737 -0.322639 1.220831 48 1 0 5.194263 0.659074 -2.427335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998596 3.456606 6.051020 2.946066 0.000000 6 N 2.562269 5.329824 8.685253 3.058427 4.811617 7 N 5.874089 4.586318 6.346008 2.790430 1.350688 8 N 7.092978 4.625465 5.844534 4.736004 2.188384 9 N 9.346483 12.806272 15.673166 9.414325 11.067442 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395155 3.813846 12 C 3.594515 2.912426 6.360879 2.408142 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952455 4.125689 6.394056 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249437 9.941111 4.299885 5.628178 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881060 3.497770 5.730312 4.168014 1.341226 22 C 1.713114 6.007159 10.138359 5.043652 5.803898 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616400 11.075404 5.078020 6.588531 25 C 7.018642 5.110494 6.190458 3.988961 2.087109 26 C 4.704941 8.719793 12.390909 6.453339 7.740677 27 C 4.966000 8.017120 10.980119 4.775298 6.641479 28 C 6.079131 9.986809 13.477912 7.367164 8.758051 29 C 6.285008 9.377152 12.187260 5.945286 7.799665 30 C 6.760637 10.285018 13.388222 7.151846 8.786885 31 C 8.185518 11.670896 14.634948 8.375258 10.025243 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249196 3.881921 7.411715 2.562342 2.075271 34 H 3.285827 2.290110 6.385462 3.356103 2.058564 35 H 4.398226 4.970762 6.939418 2.527163 5.177892 36 H 4.823022 3.939049 5.460976 3.117138 5.120727 37 H 3.893253 4.648716 7.089288 3.851013 5.910969 38 H 5.148876 4.564782 6.344410 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377902 42 H 5.774135 3.070984 5.747809 4.832157 2.128912 43 H 2.450279 6.817138 11.100253 6.077178 6.606748 44 H 7.961955 6.111745 6.626658 4.581872 3.128245 45 H 4.438191 8.708947 12.648101 6.961382 8.002179 46 H 4.890283 7.381029 10.042013 3.835300 5.959611 47 H 6.784025 10.855431 14.481048 8.411784 9.678737 48 H 7.108606 9.844154 12.288025 6.099579 8.094130 6 7 8 9 10 6 N 0.000000 7 N 5.112146 0.000000 8 N 6.976975 2.255767 0.000000 9 N 7.602105 10.686460 12.799451 0.000000 10 C 3.187323 2.945738 4.381777 10.297820 0.000000 11 C 2.482803 4.439980 5.823809 10.022687 1.556649 12 C 3.560154 2.418867 3.596525 10.362084 1.549720 13 C 4.629035 3.311614 4.122959 11.725933 1.531752 14 C 3.005542 5.364510 6.864065 10.068922 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146865 4.286421 12.850312 2.570504 17 C 5.439019 3.599686 4.424611 12.080381 2.544383 18 C 1.375573 5.977265 7.784092 6.859462 4.378853 19 C 6.829906 5.038114 4.734651 14.139397 3.860908 20 C 6.781398 4.586032 4.859892 13.430811 3.839489 21 C 6.055164 2.199263 1.323437 12.334669 3.505948 22 C 2.314530 6.419680 7.936231 7.769214 4.751677 23 C 7.359307 5.197682 4.985597 14.379799 4.327128 24 C 2.448262 6.698657 8.664228 5.391957 5.478785 25 C 6.425584 1.323645 1.353425 11.809700 4.038820 26 C 3.733887 7.902030 9.787766 4.832195 6.777296 27 C 2.826348 6.475829 8.609869 4.833400 5.519613 28 C 4.869043 8.759632 10.727533 3.509554 7.870323 29 C 4.210437 7.492761 9.660579 3.510671 6.812384 30 C 5.062384 8.579441 10.672113 2.592225 7.888480 31 C 6.457101 9.711847 11.821808 1.163351 9.204196 32 H 3.327824 4.926442 5.930679 10.929116 2.141651 33 H 2.984692 2.715734 4.210112 9.390174 2.164436 34 H 4.006450 3.298482 3.917985 11.021347 2.202750 35 H 2.762026 5.289911 7.049375 9.265185 2.817257 36 H 4.038946 5.458574 6.746759 11.018853 2.762237 37 H 3.254821 6.374603 7.828947 10.142628 3.496949 38 H 3.747759 1.949212 4.037703 9.598331 1.929526 39 H 5.196232 3.508270 4.763616 11.353377 2.707017 40 H 7.574466 5.860609 5.259351 14.997469 4.724718 41 H 7.517730 5.178754 5.468256 13.819576 4.711137 42 H 6.390434 3.226984 2.153410 12.946182 3.905677 43 H 3.358199 7.254520 8.675274 7.739523 5.764978 44 H 7.139363 2.102542 2.149113 11.998422 4.873259 45 H 4.092918 8.328610 10.065745 5.636324 7.080241 46 H 2.449515 5.703862 7.891915 5.655193 4.724426 47 H 5.836261 9.723352 11.632880 3.489454 8.857170 48 H 4.844468 7.616525 9.834256 3.491472 7.135306 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391990 5.858030 4.277854 2.217054 19 C 4.446396 4.371227 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399574 5.990564 5.395923 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511360 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004749 6.468801 6.134982 26 C 6.153048 6.667070 8.284597 6.581804 4.721996 27 C 5.197020 5.739587 6.963612 5.365347 4.113424 28 C 7.342566 7.790688 9.377595 7.654228 5.969709 29 C 6.558459 7.010383 8.228366 6.631814 5.498999 30 C 7.519752 7.943246 9.356026 7.678977 6.297372 31 C 8.893008 9.264949 10.649468 8.982353 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863491 4.219226 3.066961 35 H 2.162769 4.182367 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728800 39 H 3.738429 3.884110 2.130352 3.602696 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707337 6.236397 5.560430 43 H 4.949912 5.357376 7.149928 5.830896 3.498429 44 H 6.419688 4.447501 4.797094 7.182648 6.979106 45 H 6.339433 6.859025 8.567876 6.881341 4.849447 46 H 4.541341 5.120927 6.101622 4.615354 3.704770 47 H 8.284752 8.705073 10.370770 8.626191 6.868520 48 H 7.023331 7.435322 8.466933 6.967817 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095831 6.828474 4.139497 4.715406 22 C 6.643319 7.240936 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707174 1.467794 9.227310 9.083150 25 C 4.593755 4.088122 7.273497 5.190216 4.735632 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044967 7.455826 2.477827 9.343349 8.831461 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360554 8.614037 3.757829 10.638842 9.975590 30 C 10.406312 9.851856 4.267277 11.724798 11.227261 31 C 11.745562 11.060549 5.696124 13.047259 12.423224 32 H 2.754880 3.848758 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599299 5.447252 5.719866 34 H 2.911255 4.165833 4.695152 4.192879 5.161619 35 H 4.560457 3.809873 4.072294 5.582881 4.971217 36 H 3.376477 2.978587 5.339539 4.162216 3.832177 37 H 4.562156 4.610650 4.326330 5.529887 5.567504 38 H 3.982753 2.872308 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335992 4.593898 7.095295 3.970985 5.093092 43 H 7.561440 8.276813 2.219176 8.915176 9.544868 44 H 5.474728 4.613432 7.991489 5.950039 5.147271 45 H 9.242332 9.483061 2.740982 10.614339 10.832015 46 H 7.264305 6.481466 2.664157 8.516877 7.845678 47 H 11.229209 11.091942 4.655976 12.595953 12.474313 48 H 9.686956 8.682645 4.627605 10.907009 10.007175 21 22 23 24 25 21 C 0.000000 22 C 6.845027 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.843992 2.536931 9.742246 0.000000 25 C 2.088776 7.646954 5.229361 7.989385 0.000000 26 C 8.942875 3.031959 11.056215 1.403336 9.161441 27 C 7.959518 3.767474 9.665118 1.403399 7.748930 28 C 9.986187 4.413396 12.144655 2.424900 9.992334 29 C 9.112802 4.950848 10.887344 2.425463 8.709982 30 C 10.065791 5.213668 12.071543 2.799733 9.789866 31 C 11.299252 6.618847 13.330881 4.228607 10.873229 32 H 4.795751 4.234697 4.850842 5.688860 5.923271 33 H 3.249442 3.771214 6.102927 4.611350 3.889071 34 H 2.646912 4.481987 5.145504 5.960028 4.132204 35 H 6.301968 4.868508 5.727064 4.860591 6.450387 36 H 5.962367 5.803518 4.328065 6.373986 6.413523 37 H 6.875243 4.699517 5.950573 5.373750 7.496200 38 H 3.673775 5.579383 5.080086 5.528063 3.133724 39 H 4.563264 7.204546 3.375758 7.307363 4.117124 40 H 4.626096 8.524113 2.163803 9.959934 5.920999 41 H 5.528895 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910115 4.801634 8.229423 3.148696 43 H 7.575069 1.081149 9.802909 2.946119 8.440439 44 H 3.133947 8.478236 5.777510 8.570691 1.081153 45 H 9.127150 2.741354 11.320251 2.164144 9.570485 46 H 7.298165 4.026467 8.742684 2.147550 6.977923 47 H 10.871475 5.079610 13.145597 3.409910 10.937042 48 H 9.411513 5.892236 11.021962 3.410703 8.778452 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131962 8.076762 7.510308 8.385451 33 H 5.716862 4.881108 6.806503 6.118967 6.982061 34 H 7.005536 6.401252 8.222839 7.712944 8.537666 35 H 6.182626 4.658065 7.120290 5.838399 6.975643 36 H 7.659268 6.337918 8.712953 7.571488 8.677682 37 H 6.512111 5.578494 7.609182 6.822902 7.747798 38 H 6.868413 5.147546 7.712172 6.221500 7.433768 39 H 8.701836 6.876629 9.572262 7.940954 9.237193 40 H 11.144827 10.183095 12.369353 11.506572 12.538428 41 H 11.132195 9.361910 12.046649 10.424372 11.727799 42 H 9.263510 8.506262 10.389196 9.717852 10.598484 43 H 2.930093 4.310240 4.261864 5.311680 5.293928 44 H 9.745328 8.179744 10.467791 9.021883 10.139066 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295750 3.306842 0.000000 34 H 9.899841 2.580935 1.778833 0.000000 35 H 8.215300 3.061753 4.278840 4.722917 0.000000 36 H 9.952647 2.503040 4.740264 4.524238 1.775893 37 H 9.054292 2.485512 4.903848 4.855916 1.774415 38 H 8.597615 4.033056 2.560415 3.472967 3.480695 39 H 10.376850 4.299986 4.507261 4.624587 3.483937 40 H 13.887837 4.520670 6.126478 4.665777 6.465098 41 H 12.858147 5.798294 6.571792 6.165766 5.526662 42 H 11.880028 4.722940 3.644496 2.545670 6.708018 43 H 6.628305 5.173742 4.587999 5.247687 5.931133 44 H 11.127746 6.856602 4.778548 5.183768 7.046709 45 H 4.583596 6.844417 5.935935 7.032776 6.641444 46 H 4.599186 5.558224 4.377702 5.886525 3.815913 47 H 2.672599 8.958689 7.704860 9.070998 8.136016 48 H 2.673288 8.038525 6.602042 8.237477 6.064655 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115726 4.659055 2.402311 0.000000 40 H 4.978539 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738742 2.502602 4.302423 42 H 6.196419 7.013970 4.498289 5.230508 4.220464 43 H 6.849892 5.676917 6.556550 8.259594 9.368173 44 H 7.089119 8.242356 3.652964 4.475310 6.711778 45 H 7.968147 6.712025 7.407141 9.221836 11.202934 46 H 5.510581 4.979404 4.222083 5.847597 9.407371 47 H 9.698067 8.517396 8.749454 10.635289 13.285134 48 H 7.819050 7.243684 6.302708 7.904241 11.831319 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430402 7.574258 0.000000 44 H 5.422340 4.165623 9.274286 0.000000 45 H 11.588951 9.326910 2.285510 10.236701 0.000000 46 H 8.331785 7.907902 4.774905 7.380364 4.298010 47 H 13.104230 11.229859 4.720164 11.421574 2.460729 48 H 10.349790 10.106261 6.331246 8.969449 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574697821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031730722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3340. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3038 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2448 947. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000918 -0.000001430 -0.000001071 2 9 0.000000607 -0.000000852 0.000000786 3 9 -0.000000484 0.000000920 0.000001969 4 8 -0.000000400 0.000000613 0.000000478 5 7 0.000000175 -0.000000293 0.000001888 6 7 0.000000040 -0.000000195 -0.000001129 7 7 0.000000060 0.000000261 0.000001981 8 7 0.000000368 -0.000000375 0.000003312 9 7 -0.000000615 0.000000669 -0.000002434 10 6 -0.000000033 0.000000064 0.000000370 11 6 0.000000028 -0.000000129 -0.000000524 12 6 0.000000420 -0.000000592 0.000000925 13 6 -0.000000159 0.000000305 0.000000822 14 6 -0.000000348 0.000000477 -0.000001035 15 6 0.000000364 -0.000000470 -0.000000889 16 6 0.000000136 -0.000000161 0.000000879 17 6 -0.000000583 0.000000985 0.000001129 18 6 0.000000310 -0.000000664 -0.000001428 19 6 0.000000060 0.000000019 0.000001361 20 6 -0.000000700 0.000001220 0.000001473 21 6 0.000000432 -0.000000588 0.000002427 22 6 0.000000783 -0.000001316 -0.000001383 23 6 -0.000000465 0.000000704 0.000001599 24 6 0.000000234 -0.000000356 -0.000001597 25 6 -0.000000053 0.000000229 0.000002787 26 6 0.000000402 -0.000000780 -0.000002063 27 6 -0.000000301 0.000000316 -0.000001423 28 6 0.000000208 -0.000000502 -0.000002261 29 6 -0.000000464 0.000000593 -0.000001653 30 6 -0.000000236 0.000000181 -0.000002065 31 6 -0.000000302 0.000000499 -0.000002326 32 1 0.000000332 -0.000000534 -0.000000491 33 1 0.000000454 -0.000000620 0.000000690 34 1 0.000000714 -0.000001000 0.000000834 35 1 -0.000000619 0.000000845 -0.000001037 36 1 -0.000000507 0.000000727 -0.000000745 37 1 -0.000000272 0.000000295 -0.000001658 38 1 -0.000000420 0.000000693 0.000000981 39 1 -0.000000876 0.000001365 0.000000987 40 1 0.000000297 -0.000000360 0.000001435 41 1 -0.000001086 0.000001750 0.000001665 42 1 0.000000871 -0.000001072 0.000002296 43 1 0.000001089 -0.000001778 -0.000001676 44 1 -0.000000282 0.000000687 0.000003254 45 1 0.000000758 -0.000001277 -0.000002303 46 1 -0.000000482 0.000000620 -0.000001059 47 1 0.000000438 -0.000000811 -0.000002642 48 1 -0.000000811 0.000001117 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000031 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 1.64D-11 DEPred=-1.82D-12 R=-8.99D+00 Trust test=-8.99D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00268 0.00362 0.00371 0.00583 Eigenvalues --- 0.00748 0.01019 0.01289 0.01414 0.01516 Eigenvalues --- 0.01813 0.01870 0.01896 0.02044 0.02060 Eigenvalues --- 0.02121 0.02125 0.02133 0.02164 0.02169 Eigenvalues --- 0.02179 0.02192 0.02197 0.02204 0.02222 Eigenvalues --- 0.02232 0.02245 0.02254 0.02261 0.02272 Eigenvalues --- 0.02435 0.02485 0.02513 0.02790 0.04036 Eigenvalues --- 0.04849 0.05110 0.05237 0.05631 0.05660 Eigenvalues --- 0.05688 0.05780 0.06134 0.06652 0.06694 Eigenvalues --- 0.07835 0.08017 0.08453 0.09170 0.12667 Eigenvalues --- 0.14545 0.15363 0.15771 0.15940 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16033 0.16104 0.16198 0.16478 0.17027 Eigenvalues --- 0.17365 0.19495 0.20530 0.21843 0.22157 Eigenvalues --- 0.22615 0.22771 0.23312 0.23906 0.23999 Eigenvalues --- 0.24566 0.24643 0.24867 0.24990 0.24999 Eigenvalues --- 0.25259 0.25404 0.25873 0.26410 0.27658 Eigenvalues --- 0.27885 0.28812 0.29716 0.31304 0.32105 Eigenvalues --- 0.32699 0.33770 0.34210 0.34435 0.34453 Eigenvalues --- 0.34549 0.34609 0.34878 0.35078 0.35343 Eigenvalues --- 0.35356 0.35381 0.35448 0.35507 0.35518 Eigenvalues --- 0.35578 0.35894 0.35909 0.36017 0.36452 Eigenvalues --- 0.36844 0.41122 0.41587 0.42324 0.42718 Eigenvalues --- 0.42853 0.44697 0.44841 0.45272 0.46026 Eigenvalues --- 0.46519 0.46705 0.47142 0.47450 0.47595 Eigenvalues --- 0.48894 0.49115 0.49570 0.50193 0.52209 Eigenvalues --- 0.52649 0.53834 0.55100 0.56293 0.60516 Eigenvalues --- 0.64980 0.66496 1.26144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.79504620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59673416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.365519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645128 2.625601 2 9 0 -3.560385 -0.997026 1.758462 3 9 0 -6.956534 -0.901355 -1.468952 4 8 0 -0.770050 0.266343 -1.211778 5 7 0 -2.127422 1.985369 0.758452 6 7 0 1.553467 -1.072887 0.258501 7 7 0 -1.847165 2.694291 -0.356557 8 7 0 -3.715145 3.485888 0.629604 9 7 0 8.604808 0.948075 -1.738067 10 6 0 -1.495739 -0.219739 -0.106951 11 6 0 -0.874990 -1.587783 0.300826 12 6 0 -1.371152 0.792302 1.060047 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802826 -2.540053 -0.894128 15 6 0 0.486436 -1.413595 0.912335 16 6 0 -3.933701 -0.792076 0.472927 17 6 0 -3.419116 -0.217996 -1.772635 18 6 0 2.652043 -0.969273 1.079839 19 6 0 -5.274919 -0.960550 0.168005 20 6 0 -4.754757 -0.376487 -2.130785 21 6 0 -3.248285 2.459363 1.322261 22 6 0 2.407035 -1.242420 2.403199 23 6 0 -5.662746 -0.745290 -1.148046 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827865 3.582709 -0.387806 26 6 0 5.135988 -0.650099 1.222210 27 6 0 3.975509 -0.100888 -0.826459 28 6 0 6.337636 -0.258579 0.653770 29 6 0 5.172019 0.291815 -1.406255 30 6 0 6.360802 0.216224 -0.666403 31 6 0 7.597644 0.619456 -1.257425 32 1 0 -1.535685 -2.012694 1.063683 33 1 0 -0.318986 1.059884 1.182467 34 1 0 -1.749378 0.384424 1.996087 35 1 0 -0.130766 -2.138339 -1.653807 36 1 0 -1.793454 -2.675380 -1.336236 37 1 0 -0.427950 -3.516436 -0.576273 38 1 0 -0.979134 1.217329 -1.286367 39 1 0 -2.686993 0.064213 -2.521123 40 1 0 -5.989052 -1.246857 0.931376 41 1 0 -5.092924 -0.218758 -3.149165 42 1 0 -3.672770 2.036702 2.221847 43 1 0 3.089895 -1.218566 3.241063 44 1 0 -2.894444 4.325751 -1.170332 45 1 0 5.135241 -1.030715 2.238694 46 1 0 3.048587 -0.045180 -1.387252 47 1 0 7.260726 -0.322535 1.220866 48 1 0 5.194294 0.658922 -2.427392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550892 4.266661 6.300971 0.000000 5 N 4.998575 3.456600 6.051018 2.946067 0.000000 6 N 2.562269 5.329832 8.685253 3.058429 4.811634 7 N 5.874070 4.586311 6.346002 2.790432 1.350688 8 N 7.092957 4.625450 5.844522 4.736005 2.188384 9 N 9.346485 12.806289 15.673167 9.414335 11.067490 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112080 6.370908 2.395154 3.813846 12 C 3.594496 2.912425 6.360880 2.408141 1.444407 13 C 4.996166 2.372487 4.137592 2.423248 2.826809 14 C 3.952463 4.125688 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831394 2.985432 4.290558 16 C 5.230960 1.354241 3.594490 3.737267 3.325413 17 C 6.230558 3.618770 3.615595 2.750762 3.595788 18 C 2.537307 6.249445 9.941112 4.299881 5.628186 19 C 6.549094 2.338913 2.347543 4.868563 4.351299 20 C 7.389887 4.115561 2.358248 4.139528 4.563873 21 C 5.881039 3.497757 5.730306 4.168014 1.341226 22 C 1.713114 6.007163 10.138358 5.043639 5.803888 23 C 7.500753 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616411 11.075404 5.078021 6.588551 25 C 7.018622 5.110481 6.190445 3.988962 2.087109 26 C 4.704941 8.719795 12.390907 6.453329 7.740664 27 C 4.966003 8.017143 10.980123 4.775318 6.641549 28 C 6.079132 9.986814 13.477910 7.367158 8.758051 29 C 6.285010 9.377175 12.187263 5.945305 7.799738 30 C 6.760639 10.285032 13.388222 7.151853 8.786923 31 C 8.185520 11.670913 14.634948 8.375266 10.025287 32 H 2.798285 2.369327 6.085632 3.310276 4.053125 33 H 3.249175 3.881921 7.411715 2.562338 2.075272 34 H 3.285807 2.290112 6.385468 3.356103 2.058564 35 H 4.398232 4.970761 6.939410 2.527166 5.177895 36 H 4.823029 3.939045 5.460969 3.117143 5.120726 37 H 3.893268 4.648716 7.089283 3.851015 5.910969 38 H 5.148862 4.564779 6.344405 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330216 3.841818 40 H 6.966791 2.577773 2.610932 5.841307 5.038787 41 H 8.342797 5.199921 2.600403 4.761935 5.377903 42 H 5.774114 3.070970 5.747807 4.832156 2.128911 43 H 2.450278 6.817140 11.100252 6.077164 6.606735 44 H 7.961936 6.111732 6.626642 4.581873 3.128245 45 H 4.438191 8.708942 12.648098 6.961364 8.002134 46 H 4.890286 7.381059 10.042019 3.835340 5.959718 47 H 6.784024 10.855431 14.481044 8.411772 9.678717 48 H 7.108609 9.844183 12.288030 6.099610 8.094232 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976992 2.255768 0.000000 9 N 7.602104 10.686514 12.799515 0.000000 10 C 3.187330 2.945738 4.381774 10.297833 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362117 1.549720 13 C 4.629039 3.311610 4.122951 11.725942 1.531752 14 C 3.005535 5.364511 6.864060 10.068904 2.546298 15 C 1.296971 4.891882 6.460507 8.860591 2.528489 16 C 5.498531 4.146858 4.286408 12.850324 2.570504 17 C 5.439019 3.599684 4.424607 12.080383 2.544383 18 C 1.375573 5.977274 7.784102 6.859462 4.378854 19 C 6.829909 5.038107 4.734636 14.139405 3.860907 20 C 6.781397 4.586028 4.859885 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334724 3.505945 22 C 2.314530 6.419670 7.936222 7.769217 4.751671 23 C 7.359309 5.197676 4.985585 14.379802 4.327128 24 C 2.448262 6.698680 8.664253 5.391958 5.478790 25 C 6.425602 1.323645 1.353426 11.809764 4.038818 26 C 3.733891 7.902017 9.787754 4.832195 6.777292 27 C 2.826342 6.475907 8.609950 4.833400 5.519635 28 C 4.869046 8.759633 10.727535 3.509554 7.870322 29 C 4.210433 7.492843 9.660668 3.510672 6.812406 30 C 5.062384 8.579484 10.672162 2.592225 7.888491 31 C 6.457100 9.711896 11.821866 1.163351 9.204209 32 H 3.327824 4.926440 5.930673 10.929115 2.141651 33 H 2.984711 2.715734 4.210113 9.390213 2.164435 34 H 4.006462 3.298482 3.917984 11.021378 2.202751 35 H 2.762019 5.289915 7.049374 9.265166 2.817258 36 H 4.038941 5.458574 6.746751 11.018835 2.762237 37 H 3.254810 6.374604 7.828942 10.142600 3.496949 38 H 3.747769 1.949215 4.037704 9.598357 1.929525 39 H 5.196230 3.508271 4.763616 11.353376 2.707017 40 H 7.574471 5.860602 5.259335 14.997480 4.724718 41 H 7.517728 5.178751 5.468251 13.819571 4.711136 42 H 6.390447 3.226984 2.153410 12.946232 3.905674 43 H 3.358200 7.254507 8.675262 7.739530 5.764971 44 H 7.139381 2.102542 2.149113 11.998492 4.873256 45 H 4.092927 8.328565 10.065695 5.636322 7.080228 46 H 2.449504 5.703983 7.892035 5.655194 4.724462 47 H 5.836265 9.723332 11.632860 3.489454 8.857164 48 H 4.844462 7.616642 9.834382 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837531 4.485196 17 C 3.556421 3.638536 1.395847 3.606757 4.887930 18 C 3.664612 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736302 4.795441 2.440053 4.672055 6.148681 21 C 4.801589 2.524179 3.399570 5.990560 5.395923 22 C 3.912919 4.496537 6.151303 4.781153 2.437350 23 C 5.072636 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511376 6.978104 5.317743 3.577391 25 C 5.569732 3.464774 4.004741 6.468799 6.134983 26 C 6.153053 6.667060 8.284593 6.581818 4.722000 27 C 5.197015 5.739641 6.963626 5.365313 4.113421 28 C 7.342569 7.790688 9.377594 7.654234 5.969711 29 C 6.558454 7.010436 8.228380 6.631781 5.498997 30 C 7.519751 7.943274 9.356032 7.678964 6.297372 31 C 8.893007 9.264980 10.649476 8.982337 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863495 4.219226 3.066961 35 H 2.162769 4.182370 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781912 3.728800 39 H 3.738428 3.884112 2.130352 3.602693 4.903387 40 H 5.164054 5.049726 3.426894 5.648165 6.477663 41 H 5.618507 5.708878 3.426470 5.373875 7.003761 42 H 4.965358 2.862823 3.707333 6.236390 5.560428 43 H 4.949912 5.357365 7.149923 5.830901 3.498429 44 H 6.419687 4.447501 4.797086 7.182646 6.979108 45 H 6.339443 6.858990 8.567867 6.881374 4.849455 46 H 4.541330 5.121009 6.101645 4.615294 3.704764 47 H 8.284757 8.705059 10.370765 8.626208 6.868523 48 H 7.023323 7.435395 8.466954 6.967767 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749814 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429726 4.095830 6.828483 4.139488 4.715404 22 C 6.643319 7.240930 1.373288 8.005496 8.520453 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875240 7.707173 1.467795 9.227314 9.083148 25 C 4.593743 4.088115 7.273508 5.190202 4.735622 26 C 9.101695 9.074448 2.508411 10.468750 10.447214 27 C 8.044983 7.455832 2.477827 9.343361 8.831464 28 C 10.286772 10.054018 3.777594 11.643889 11.437168 29 C 9.360571 8.614043 3.757830 10.638854 9.975592 30 C 10.406322 9.851857 4.267277 11.724804 11.227260 31 C 11.745572 11.060550 5.696124 13.047266 12.423223 32 H 2.754883 3.848760 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599308 5.447253 5.719866 34 H 2.911260 4.165837 4.695158 4.192885 5.161624 35 H 4.560454 3.809866 4.072292 5.582875 4.971209 36 H 3.376472 2.978583 5.339538 4.162209 3.832171 37 H 4.562154 4.610647 4.326327 5.529884 5.567499 38 H 3.982750 2.872304 4.854442 5.031116 4.184331 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335984 4.593898 7.095303 3.970978 5.093092 43 H 7.561439 8.276806 2.219177 8.915176 9.544863 44 H 5.474715 4.613424 7.991499 5.950023 5.147259 45 H 9.242326 9.483053 2.740984 10.614335 10.832009 46 H 7.264328 6.481478 2.664157 8.516894 7.845685 47 H 11.229207 11.091934 4.655977 12.595951 12.474306 48 H 9.686978 8.682656 4.627605 10.907025 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845018 0.000000 23 C 4.711884 8.830620 0.000000 24 C 7.844014 2.536932 9.742247 0.000000 25 C 2.088776 7.646945 5.229349 7.989410 0.000000 26 C 8.942863 3.031957 11.056213 1.403336 9.161429 27 C 7.959591 3.767479 9.665125 1.403399 7.749013 28 C 9.986189 4.413396 12.144653 2.424900 9.992336 29 C 9.112880 4.950853 10.887350 2.425464 8.710073 30 C 10.065834 5.213671 12.071545 2.799734 9.789916 31 C 11.299302 6.618850 13.330883 4.228608 10.873287 32 H 4.795744 4.234698 4.850845 5.688860 5.923267 33 H 3.249443 3.771204 6.102927 4.611370 3.889072 34 H 2.646911 4.481978 5.145511 5.960042 4.132204 35 H 6.301966 4.868511 5.727057 4.860585 6.450387 36 H 5.962360 5.803521 4.328058 6.373981 6.413518 37 H 6.875238 4.699525 5.950569 5.373740 7.496197 38 H 3.673777 5.579373 5.080082 5.528074 3.133726 39 H 4.563266 7.204537 3.375758 7.307359 4.117122 40 H 4.626086 8.524117 2.163803 9.959941 5.920984 41 H 5.528895 9.387545 2.146254 9.745194 5.216008 42 H 1.080780 6.910105 4.801632 8.229442 3.148697 43 H 7.575057 1.081149 9.802907 2.946122 8.440427 44 H 3.133947 8.478227 5.777495 8.570717 1.081153 45 H 9.127103 2.741348 11.320248 2.164144 9.570436 46 H 7.298274 4.026473 8.742694 2.147549 6.978049 47 H 10.871456 5.079608 13.145593 3.409910 10.937021 48 H 9.411622 5.892242 11.021972 3.410703 8.778581 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716849 4.881174 6.806502 6.119031 6.982095 34 H 7.005526 6.401299 8.222837 7.712992 8.537690 35 H 6.182640 4.658026 7.120297 5.838361 6.975628 36 H 7.659280 6.337887 8.712960 7.571457 8.677669 37 H 6.512130 5.578442 7.609191 6.822851 7.747776 38 H 6.868403 5.147591 7.712169 6.221546 7.433789 39 H 8.701828 6.876632 9.572255 7.940957 9.237190 40 H 11.144830 10.183109 12.369357 11.506587 12.538437 41 H 11.132188 9.361908 12.046642 10.424369 11.727794 42 H 9.263498 8.506329 10.389196 9.717924 10.598523 43 H 2.930089 4.310250 4.261863 5.311690 5.293935 44 H 9.745316 8.179831 10.467794 9.021980 10.139119 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306842 0.000000 34 H 9.899869 2.580933 1.778832 0.000000 35 H 8.215283 3.061753 4.278844 4.722919 0.000000 36 H 9.952632 2.503040 4.740266 4.524237 1.775893 37 H 9.054266 2.485512 4.903850 4.855915 1.774415 38 H 8.597640 4.033055 2.560415 3.472968 3.480697 39 H 10.376849 4.299987 4.507260 4.624591 3.483931 40 H 13.887847 4.520674 6.126480 4.665783 6.465093 41 H 12.858141 5.798296 6.571791 6.165772 5.526653 42 H 11.880074 4.722932 3.644496 2.545668 6.708014 43 H 6.628312 5.173742 4.587986 5.247675 5.931137 44 H 11.127809 6.856598 4.778550 5.183768 7.046710 45 H 4.583595 6.844428 5.935892 7.032741 6.641478 46 H 4.599187 5.558214 4.377804 5.886595 3.815842 47 H 2.672599 8.958694 7.704842 9.070983 8.136034 48 H 2.673289 8.038517 6.602129 8.237542 6.064600 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818358 0.000000 39 H 3.115725 4.659052 2.402308 0.000000 40 H 4.978533 6.192726 6.007485 4.954014 0.000000 41 H 4.495354 6.265495 4.738737 2.502601 4.302423 42 H 6.196411 7.013963 4.498290 5.230510 4.220455 43 H 6.849895 5.676926 6.556538 8.259585 9.368176 44 H 7.089114 8.242354 3.652966 4.475307 6.711761 45 H 7.968178 6.712074 7.407114 9.221826 11.202933 46 H 5.510528 4.979319 4.222161 5.847607 9.407390 47 H 9.698084 8.517421 8.749440 10.635280 13.285135 48 H 7.819003 7.243610 6.302775 7.904249 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430395 7.574246 0.000000 44 H 5.422329 4.165623 9.274274 0.000000 45 H 11.588945 9.326864 2.285492 10.236651 0.000000 46 H 8.331786 7.908000 4.774917 7.380495 4.298010 47 H 13.104221 11.229840 4.720159 11.421553 2.460728 48 H 10.349789 10.106361 6.331259 8.969588 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573458624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030491229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1463 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000787 -0.000001345 -0.000001150 2 9 0.000000550 -0.000000844 0.000000640 3 9 -0.000000697 0.000000893 0.000001907 4 8 -0.000000406 0.000000649 0.000000190 5 7 0.000000317 -0.000000322 0.000001510 6 7 0.000000108 -0.000000201 -0.000000872 7 7 -0.000000204 0.000000039 0.000002134 8 7 0.000000076 0.000000002 0.000002740 9 7 -0.000000620 0.000000677 -0.000002433 10 6 -0.000000046 0.000000049 0.000000736 11 6 0.000000218 -0.000000164 -0.000000572 12 6 0.000000473 -0.000000398 0.000000863 13 6 -0.000000110 0.000000319 0.000000713 14 6 -0.000000405 0.000000422 -0.000000955 15 6 0.000000210 -0.000000520 -0.000000871 16 6 0.000000242 -0.000000221 0.000001288 17 6 -0.000000663 0.000001020 0.000000982 18 6 0.000000510 -0.000000520 -0.000001321 19 6 -0.000000174 0.000000034 0.000001180 20 6 -0.000000892 0.000001153 0.000001504 21 6 0.000000941 -0.000000795 0.000002548 22 6 0.000000883 -0.000001395 -0.000001590 23 6 -0.000000021 0.000000788 0.000001649 24 6 0.000000076 -0.000000411 -0.000001725 25 6 0.000000137 0.000000226 0.000003182 26 6 0.000000341 -0.000000750 -0.000002168 27 6 -0.000000325 0.000000286 -0.000001262 28 6 0.000000158 -0.000000623 -0.000002121 29 6 -0.000000654 0.000000600 -0.000001606 30 6 -0.000000295 0.000000164 -0.000002035 31 6 -0.000000089 0.000000583 -0.000002450 32 1 0.000000307 -0.000000546 -0.000000459 33 1 0.000000378 -0.000000600 0.000000702 34 1 0.000000644 -0.000001068 0.000000792 35 1 -0.000000591 0.000000881 -0.000001058 36 1 -0.000000532 0.000000713 -0.000000768 37 1 -0.000000268 0.000000299 -0.000001692 38 1 -0.000000349 0.000000719 0.000001031 39 1 -0.000000823 0.000001351 0.000001018 40 1 0.000000358 -0.000000361 0.000001495 41 1 -0.000001070 0.000001746 0.000001696 42 1 0.000000672 -0.000001085 0.000002483 43 1 0.000001147 -0.000001771 -0.000001723 44 1 -0.000000337 0.000000649 0.000003303 45 1 0.000000773 -0.000001355 -0.000002275 46 1 -0.000000412 0.000000691 -0.000001059 47 1 0.000000482 -0.000000844 -0.000002650 48 1 -0.000000804 0.000001187 -0.000001471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000078 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= 1.18D-11 DEPred=-1.37D-11 R=-8.66D-01 Trust test=-8.66D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00170 0.00284 0.00358 0.00400 0.00582 Eigenvalues --- 0.00753 0.01015 0.01246 0.01417 0.01516 Eigenvalues --- 0.01815 0.01880 0.01895 0.02045 0.02060 Eigenvalues --- 0.02122 0.02127 0.02144 0.02165 0.02169 Eigenvalues --- 0.02179 0.02194 0.02197 0.02206 0.02222 Eigenvalues --- 0.02236 0.02244 0.02255 0.02264 0.02281 Eigenvalues --- 0.02437 0.02484 0.02512 0.02788 0.04032 Eigenvalues --- 0.04849 0.05093 0.05223 0.05626 0.05656 Eigenvalues --- 0.05689 0.05769 0.06095 0.06636 0.06709 Eigenvalues --- 0.07810 0.08011 0.08447 0.09166 0.12680 Eigenvalues --- 0.14475 0.15305 0.15762 0.15938 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16034 0.16103 0.16198 0.16466 0.17031 Eigenvalues --- 0.17321 0.19507 0.20606 0.21754 0.22148 Eigenvalues --- 0.22599 0.22757 0.23285 0.23898 0.24002 Eigenvalues --- 0.24520 0.24648 0.24868 0.24992 0.25002 Eigenvalues --- 0.25261 0.25416 0.25872 0.26374 0.27634 Eigenvalues --- 0.27886 0.28811 0.29724 0.31299 0.32084 Eigenvalues --- 0.32683 0.33713 0.34214 0.34438 0.34454 Eigenvalues --- 0.34531 0.34615 0.34882 0.35099 0.35344 Eigenvalues --- 0.35356 0.35387 0.35451 0.35515 0.35524 Eigenvalues --- 0.35592 0.35896 0.35919 0.36017 0.36435 Eigenvalues --- 0.36877 0.41188 0.41665 0.42319 0.42723 Eigenvalues --- 0.42867 0.44678 0.44797 0.45264 0.45971 Eigenvalues --- 0.46502 0.46602 0.47111 0.47447 0.47614 Eigenvalues --- 0.48836 0.49128 0.49559 0.50169 0.52248 Eigenvalues --- 0.52630 0.53826 0.55080 0.56329 0.60461 Eigenvalues --- 0.64904 0.66403 1.26099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.04423421D-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= 1.70373106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 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0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12002 D105 3.13261 -0.00000 0.00000 -0.00001 -0.00001 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01094 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.819521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645150 2.625606 2 9 0 -3.560377 -0.996999 1.758479 3 9 0 -6.956546 -0.901357 -1.468916 4 8 0 -0.770054 0.266307 -1.211799 5 7 0 -2.127399 1.985374 0.758411 6 7 0 1.553460 -1.072891 0.258508 7 7 0 -1.847136 2.694278 -0.356608 8 7 0 -3.715106 3.485909 0.629545 9 7 0 8.604787 0.948149 -1.738037 10 6 0 -1.495738 -0.219752 -0.106959 11 6 0 -0.874995 -1.587794 0.300836 12 6 0 -1.371138 0.792306 1.060022 13 6 0 -2.971509 -0.418705 -0.465820 14 6 0 -0.802836 -2.540079 -0.894106 15 6 0 0.486432 -1.413605 0.912343 16 6 0 -3.933700 -0.792067 0.472943 17 6 0 -3.419125 -0.218024 -1.772631 18 6 0 2.652039 -0.969284 1.079843 19 6 0 -5.274921 -0.960537 0.168032 20 6 0 -4.754770 -0.376512 -2.130770 21 6 0 -3.248255 2.459389 1.322216 22 6 0 2.407037 -1.242443 2.403201 23 6 0 -5.662755 -0.745295 -1.148020 24 6 0 3.938450 -0.572861 0.494681 25 6 0 -2.827827 3.582707 -0.387867 26 6 0 5.135997 -0.650203 1.222178 27 6 0 3.975482 -0.100769 -0.826412 28 6 0 6.337641 -0.258665 0.653744 29 6 0 5.171988 0.291953 -1.406201 30 6 0 6.360788 0.216260 -0.666385 31 6 0 7.597627 0.619512 -1.257401 32 1 0 -1.535692 -2.012692 1.063699 33 1 0 -0.318970 1.059881 1.182435 34 1 0 -1.749365 0.384445 1.996070 35 1 0 -0.130775 -2.138379 -1.653790 36 1 0 -1.793465 -2.675408 -1.336212 37 1 0 -0.427966 -3.516461 -0.576238 38 1 0 -0.979125 1.217296 -1.286397 39 1 0 -2.687005 0.064170 -2.521127 40 1 0 -5.989051 -1.246829 0.931412 41 1 0 -5.092942 -0.218797 -3.149150 42 1 0 -3.672744 2.036745 2.221809 43 1 0 3.089900 -1.218588 3.241061 44 1 0 -2.894399 4.325738 -1.170404 45 1 0 5.135263 -1.030921 2.238624 46 1 0 3.048548 -0.044984 -1.387177 47 1 0 7.260745 -0.322703 1.220810 48 1 0 5.194249 0.659154 -2.427305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550910 4.266662 6.300970 0.000000 5 N 4.998600 3.456605 6.051022 2.946066 0.000000 6 N 2.562269 5.329822 8.685253 3.058426 4.811612 7 N 5.874093 4.586319 6.346013 2.790430 1.350688 8 N 7.092982 4.625463 5.844533 4.736002 2.188384 9 N 9.346482 12.806266 15.673167 9.414323 11.067425 10 C 3.817435 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370909 2.395155 3.813846 12 C 3.594519 2.912426 6.360880 2.408142 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826811 14 C 3.952453 4.125692 6.394056 2.824502 4.996500 15 C 1.749860 4.155259 7.831393 2.985438 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230565 3.618770 3.615596 2.750761 3.595789 18 C 2.537307 6.249434 9.941111 4.299887 5.628174 19 C 6.549092 2.338913 2.347543 4.868563 4.351303 20 C 7.389891 4.115561 2.358248 4.139527 4.563875 21 C 5.881065 3.497766 5.730310 4.168012 1.341226 22 C 1.713114 6.007157 10.138358 5.043655 5.803899 23 C 7.500753 3.595982 1.342097 4.996592 4.856931 24 C 3.976586 7.616397 11.075404 5.078021 6.588524 25 C 7.018646 5.110494 6.190462 3.988960 2.087109 26 C 4.704941 8.719794 12.390910 6.453346 7.740689 27 C 4.965999 8.017111 10.980117 4.775288 6.641446 28 C 6.079131 9.986809 13.477913 7.367169 8.758057 29 C 6.285006 9.377143 12.187258 5.945277 7.799633 30 C 6.760635 10.285013 13.388222 7.151845 8.786872 31 C 8.185517 11.670891 14.634949 8.375256 10.025228 32 H 2.798282 2.369326 6.085627 3.310277 4.053129 33 H 3.249202 3.881920 7.411716 2.562342 2.075271 34 H 3.285829 2.290110 6.385463 3.356103 2.058564 35 H 4.398224 4.970765 6.939420 2.527162 5.177892 36 H 4.823021 3.939054 5.460977 3.117136 5.120727 37 H 3.893250 4.648720 7.089288 3.851012 5.910969 38 H 5.148880 4.564782 6.344412 0.976553 2.467734 39 H 6.424232 4.494874 4.502041 2.330215 3.841817 40 H 6.966786 2.577772 2.610933 5.841306 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377904 42 H 5.774139 3.070978 5.747804 4.832155 2.128912 43 H 2.450280 6.817136 11.100252 6.077181 6.606749 44 H 7.961959 6.111745 6.626663 4.581870 3.128245 45 H 4.438192 8.708952 12.648101 6.961393 8.002207 46 H 4.890281 7.381015 10.042009 3.835281 5.959557 47 H 6.784025 10.855434 14.481050 8.411793 9.678754 48 H 7.108604 9.844141 12.288023 6.099565 8.094082 6 7 8 9 10 6 N 0.000000 7 N 5.112141 0.000000 8 N 6.976970 2.255767 0.000000 9 N 7.602106 10.686441 12.799431 0.000000 10 C 3.187322 2.945739 4.381776 10.297816 0.000000 11 C 2.482803 4.439981 5.823808 10.022688 1.556649 12 C 3.560149 2.418866 3.596525 10.362071 1.549720 13 C 4.629034 3.311617 4.122957 11.725931 1.531752 14 C 3.005544 5.364510 6.864063 10.068929 2.546298 15 C 1.296971 4.891879 6.460506 8.860592 2.528489 16 C 5.498524 4.146867 4.286419 12.850309 2.570504 17 C 5.439019 3.599691 4.424610 12.080382 2.544383 18 C 1.375573 5.977262 7.784089 6.859461 4.378852 19 C 6.829905 5.038117 4.734649 14.139395 3.860908 20 C 6.781398 4.586037 4.859891 13.430812 3.839489 21 C 6.055159 2.199263 1.323437 12.334651 3.505946 22 C 2.314530 6.419681 7.936234 7.769212 4.751678 23 C 7.359307 5.197686 4.985595 14.379799 4.327128 24 C 2.448262 6.698650 8.664221 5.391957 5.478783 25 C 6.425579 1.323645 1.353426 11.809679 4.038820 26 C 3.733885 7.902042 9.787781 4.832195 6.777300 27 C 2.826351 6.475793 8.609832 4.833400 5.519603 28 C 4.869042 8.759639 10.727542 3.509554 7.870325 29 C 4.210440 7.492725 9.660541 3.510672 6.812375 30 C 5.062385 8.579426 10.672098 2.592226 7.888476 31 C 6.457102 9.711830 11.821790 1.163351 9.204193 32 H 3.327825 4.926443 5.930679 10.929118 2.141651 33 H 2.984686 2.715733 4.210112 9.390159 2.164435 34 H 4.006445 3.298482 3.917985 11.021333 2.202750 35 H 2.762027 5.289910 7.049373 9.265192 2.817257 36 H 4.038948 5.458574 6.746757 11.018860 2.762236 37 H 3.254824 6.374603 7.828946 10.142640 3.496949 38 H 3.747756 1.949212 4.037701 9.598323 1.929526 39 H 5.196231 3.508275 4.763615 11.353379 2.707017 40 H 7.574465 5.860612 5.259349 14.997466 4.724718 41 H 7.517730 5.178760 5.468255 13.819580 4.711137 42 H 6.390430 3.226984 2.153410 12.946165 3.905675 43 H 3.358199 7.254521 8.675277 7.739519 5.764980 44 H 7.139358 2.102542 2.149113 11.998400 4.873259 45 H 4.092913 8.328639 10.065779 5.636325 7.080249 46 H 2.449522 5.703802 7.891855 5.655193 4.724408 47 H 5.836258 9.723370 11.632903 3.489454 8.857176 48 H 4.844472 7.616470 9.834199 3.491472 7.135293 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837536 4.485192 17 C 3.556422 3.638536 1.395847 3.606760 4.887932 18 C 3.664611 4.391987 5.858029 4.277854 2.217054 19 C 4.446396 4.371227 2.449705 4.860312 5.826874 20 C 4.736303 4.795441 2.440053 4.672059 6.148682 21 C 4.801591 2.524179 3.399572 5.990563 5.395922 22 C 3.912919 4.496548 6.151307 4.781148 2.437350 23 C 5.072636 5.065337 2.795507 5.186958 6.519527 24 C 4.923101 5.511354 6.978099 5.317751 3.577390 25 C 5.569735 3.464775 4.004750 6.468800 6.134981 26 C 6.153045 6.667078 8.284599 6.581795 4.721994 27 C 5.197024 5.739561 6.963605 5.365365 4.113426 28 C 7.342564 7.790692 9.377597 7.654222 5.969708 29 C 6.558463 7.010358 8.228360 6.631831 5.499001 30 C 7.519753 7.943236 9.356024 7.678983 6.297372 31 C 8.893010 9.264937 10.649467 8.982360 7.707817 32 H 1.094997 2.809823 2.634729 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184001 2.615292 34 H 2.743732 1.088849 2.863492 4.219227 3.066959 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705446 3.781910 3.728800 39 H 3.738427 3.884111 2.130352 3.602694 4.903390 40 H 5.164054 5.049725 3.426894 5.648171 6.477658 41 H 5.618508 5.708878 3.426470 5.373880 7.003764 42 H 4.965362 2.862825 3.707333 6.236394 5.560428 43 H 4.949912 5.357377 7.149928 5.830896 3.498429 44 H 6.419688 4.447501 4.797096 7.182648 6.979105 45 H 6.339426 6.859046 8.567881 6.881321 4.849443 46 H 4.541347 5.120885 6.101611 4.615385 3.704774 47 H 8.284749 8.705085 10.370775 8.626180 6.868518 48 H 7.023336 7.435287 8.466925 6.967842 6.132953 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429733 4.095829 6.828471 4.139494 4.715404 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611001 1.388790 1.387889 24 C 7.875232 7.707174 1.467794 9.227308 9.083151 25 C 4.593756 4.088124 7.273494 5.190218 4.735635 26 C 9.101696 9.074457 2.508410 10.468751 10.447221 27 C 8.044960 7.455823 2.477827 9.343344 8.831459 28 C 10.286771 10.054026 3.777592 11.643889 11.437176 29 C 9.360547 8.614034 3.757829 10.638837 9.975589 30 C 10.406309 9.851857 4.267276 11.724795 11.227262 31 C 11.745559 11.060550 5.696123 13.047257 12.423226 32 H 2.754880 3.848756 4.315791 3.986363 4.821222 33 H 4.123029 4.469499 3.599295 5.447252 5.719867 34 H 2.911256 4.165834 4.695147 4.192880 5.161620 35 H 4.560460 3.809874 4.072294 5.582884 4.971219 36 H 3.376481 2.978585 5.339540 4.162219 3.832175 37 H 4.562157 4.610649 4.326331 5.529888 5.567502 38 H 3.982754 2.872310 4.854439 5.031121 4.184338 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.335987 4.593893 7.095292 3.970979 5.093087 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474730 4.613436 7.991486 5.950042 5.147275 45 H 9.242335 9.483065 2.740980 10.614341 10.832017 46 H 7.264294 6.481459 2.664157 8.516868 7.845674 47 H 11.229212 11.091946 4.655976 12.595956 12.474317 48 H 9.686947 8.682641 4.627605 10.907002 10.007173 21 22 23 24 25 21 C 0.000000 22 C 6.845029 0.000000 23 C 4.711887 8.830621 0.000000 24 C 7.843985 2.536930 9.742245 0.000000 25 C 2.088776 7.646956 5.229364 7.989377 0.000000 26 C 8.942889 3.031961 11.056216 1.403335 9.161455 27 C 7.959484 3.767471 9.665115 1.403399 7.748892 28 C 9.986195 4.413397 12.144656 2.424899 9.992342 29 C 9.112768 4.950845 10.887341 2.425463 8.709943 30 C 10.065777 5.213666 12.071543 2.799733 9.789850 31 C 11.299236 6.618845 13.330881 4.228607 10.873210 32 H 4.795750 4.234697 4.850840 5.688860 5.923272 33 H 3.249443 3.771217 6.102927 4.611342 3.889070 34 H 2.646913 4.481986 5.145506 5.960021 4.132205 35 H 6.301966 4.868507 5.727067 4.860593 6.450386 36 H 5.962365 5.803517 4.328066 6.373988 6.413522 37 H 6.875242 4.699516 5.950573 5.373755 7.496199 38 H 3.673773 5.579385 5.080088 5.528060 3.133723 39 H 4.563263 7.204547 3.375758 7.307364 4.117127 40 H 4.626093 8.524111 2.163803 9.959932 5.921001 41 H 5.528894 9.387552 2.146254 9.745200 5.216020 42 H 1.080780 6.910117 4.801629 8.229416 3.148697 43 H 7.575071 1.081149 9.802909 2.946117 8.440441 44 H 3.133947 8.478238 5.777515 8.570683 1.081153 45 H 9.127182 2.741358 11.320253 2.164143 9.570518 46 H 7.298111 4.026463 8.742678 2.147550 6.977860 47 H 10.871495 5.079612 13.145600 3.409910 10.937063 48 H 9.411463 5.892233 11.021959 3.410703 8.778392 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430083 0.000000 30 C 2.411958 2.411597 1.403150 1.402249 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811235 6.131965 8.076760 7.510311 8.385452 33 H 5.716872 4.881075 6.806508 6.118935 6.982048 34 H 7.005541 6.401227 8.222840 7.712920 8.537654 35 H 6.182616 4.658084 7.120284 5.838417 6.975649 36 H 7.659259 6.337934 8.712948 7.571504 8.677687 37 H 6.512097 5.578520 7.609174 6.822928 7.747807 38 H 6.868422 5.147525 7.712178 6.221480 7.433762 39 H 8.701840 6.876627 9.572266 7.940952 9.237194 40 H 11.144828 10.183089 12.369353 11.506567 12.538425 41 H 11.132197 9.361910 12.046652 10.424372 11.727802 42 H 9.263523 8.506231 10.389203 9.717821 10.598471 43 H 2.930096 4.310233 4.261864 5.311673 5.293924 44 H 9.745342 8.179704 10.467800 9.021842 10.139049 45 H 1.085408 3.406570 2.133996 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295735 3.306844 0.000000 34 H 9.899828 2.580938 1.778833 0.000000 35 H 8.215308 3.061753 4.278838 4.722917 0.000000 36 H 9.952654 2.503040 4.740264 4.524239 1.775893 37 H 9.054303 2.485512 4.903847 4.855917 1.774415 38 H 8.597608 4.033056 2.560413 3.472966 3.480694 39 H 10.376852 4.299983 4.507261 4.624588 3.483936 40 H 13.887834 4.520670 6.126479 4.665778 6.465101 41 H 12.858150 5.798291 6.571793 6.165768 5.526663 42 H 11.880013 4.722939 3.644497 2.545671 6.708015 43 H 6.628301 5.173743 4.588001 5.247686 5.931132 44 H 11.127726 6.856603 4.778547 5.183768 7.046708 45 H 4.583597 6.844411 5.935961 7.032794 6.641423 46 H 4.599187 5.558230 4.377648 5.886487 3.815950 47 H 2.672600 8.958686 7.704874 9.071007 8.136004 48 H 2.673289 8.038530 6.601998 8.237444 6.064684 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818356 0.000000 39 H 3.115722 4.659052 2.402314 0.000000 40 H 4.978543 6.192730 6.007490 4.954014 0.000000 41 H 4.495356 6.265498 4.738745 2.502602 4.302423 42 H 6.196417 7.013968 4.498287 5.230504 4.220457 43 H 6.849891 5.676916 6.556552 8.259596 9.368171 44 H 7.089118 8.242355 3.652963 4.475314 6.711781 45 H 7.968128 6.711994 7.407158 9.221840 11.202936 46 H 5.510609 4.979450 4.222044 5.847591 9.407363 47 H 9.698057 8.517379 8.749465 10.635295 13.285136 48 H 7.819075 7.243722 6.302677 7.904238 11.831312 41 42 43 44 45 41 H 0.000000 42 H 5.995968 0.000000 43 H 10.430402 7.574261 0.000000 44 H 5.422346 4.165623 9.274288 0.000000 45 H 11.588953 9.326941 2.285521 10.236734 0.000000 46 H 8.331784 7.907853 4.774897 7.380299 4.298009 47 H 13.104234 11.229878 4.720166 11.421596 2.460730 48 H 10.349790 10.106215 6.331238 8.969385 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629287 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0577017214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0034049918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000938 -0.000001509 -0.000001171 2 9 0.000000609 -0.000000849 0.000000716 3 9 -0.000000541 0.000000916 0.000001958 4 8 -0.000000327 0.000000598 0.000000477 5 7 0.000000110 -0.000000312 0.000001732 6 7 0.000000070 -0.000000168 -0.000001105 7 7 0.000000110 0.000000335 0.000002078 8 7 0.000000410 -0.000000284 0.000003297 9 7 -0.000000584 0.000000672 -0.000002445 10 6 -0.000000082 0.000000014 0.000000424 11 6 0.000000018 0.000000031 -0.000000569 12 6 0.000000480 -0.000000599 0.000000915 13 6 -0.000000186 0.000000350 0.000000764 14 6 -0.000000336 0.000000435 -0.000001048 15 6 0.000000310 -0.000000468 -0.000000773 16 6 0.000000150 -0.000000172 0.000000990 17 6 -0.000000542 0.000000991 0.000001175 18 6 0.000000313 -0.000000731 -0.000001435 19 6 0.000000062 0.000000022 0.000001357 20 6 -0.000000769 0.000001203 0.000001465 21 6 0.000000499 -0.000000626 0.000002454 22 6 0.000000782 -0.000001246 -0.000001383 23 6 -0.000000377 0.000000717 0.000001590 24 6 0.000000191 -0.000000373 -0.000001628 25 6 -0.000000136 0.000000100 0.000002773 26 6 0.000000472 -0.000000732 -0.000002101 27 6 -0.000000245 0.000000314 -0.000001447 28 6 0.000000190 -0.000000460 -0.000002377 29 6 -0.000000335 0.000000572 -0.000001567 30 6 -0.000000172 0.000000202 -0.000002103 31 6 -0.000000548 0.000000427 -0.000002219 32 1 0.000000335 -0.000000538 -0.000000467 33 1 0.000000467 -0.000000631 0.000000708 34 1 0.000000670 -0.000001016 0.000000808 35 1 -0.000000625 0.000000842 -0.000001027 36 1 -0.000000508 0.000000723 -0.000000747 37 1 -0.000000272 0.000000289 -0.000001663 38 1 -0.000000458 0.000000712 0.000000971 39 1 -0.000000863 0.000001375 0.000000983 40 1 0.000000300 -0.000000361 0.000001437 41 1 -0.000001078 0.000001752 0.000001663 42 1 0.000000841 -0.000001062 0.000002312 43 1 0.000001079 -0.000001771 -0.000001654 44 1 -0.000000283 0.000000672 0.000003277 45 1 0.000000767 -0.000001266 -0.000002269 46 1 -0.000000485 0.000000616 -0.000001069 47 1 0.000000402 -0.000000810 -0.000002644 48 1 -0.000000823 0.000001102 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000047 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= -4.18D-11 DEPred=-4.82D-11 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00167 0.00264 0.00356 0.00367 0.00589 Eigenvalues --- 0.00746 0.01017 0.01295 0.01421 0.01515 Eigenvalues --- 0.01813 0.01873 0.01900 0.02044 0.02060 Eigenvalues --- 0.02122 0.02127 0.02136 0.02164 0.02169 Eigenvalues --- 0.02180 0.02195 0.02198 0.02205 0.02222 Eigenvalues --- 0.02241 0.02245 0.02255 0.02269 0.02306 Eigenvalues --- 0.02439 0.02486 0.02514 0.02790 0.04032 Eigenvalues --- 0.04849 0.05098 0.05230 0.05630 0.05659 Eigenvalues --- 0.05688 0.05774 0.06132 0.06653 0.06710 Eigenvalues --- 0.07861 0.08010 0.08454 0.09167 0.12658 Eigenvalues --- 0.14543 0.15339 0.15733 0.15942 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16032 0.16100 0.16197 0.16469 0.17024 Eigenvalues --- 0.17405 0.19502 0.20536 0.21837 0.22159 Eigenvalues --- 0.22620 0.22769 0.23299 0.23915 0.23996 Eigenvalues --- 0.24556 0.24640 0.24888 0.24990 0.25004 Eigenvalues --- 0.25257 0.25420 0.25872 0.26440 0.27624 Eigenvalues --- 0.27902 0.28828 0.29728 0.31307 0.32099 Eigenvalues --- 0.32710 0.33766 0.34211 0.34443 0.34454 Eigenvalues --- 0.34519 0.34611 0.34883 0.35088 0.35343 Eigenvalues --- 0.35356 0.35384 0.35453 0.35517 0.35518 Eigenvalues --- 0.35588 0.35895 0.35913 0.36017 0.36407 Eigenvalues --- 0.36841 0.41123 0.41607 0.42325 0.42682 Eigenvalues --- 0.42863 0.44698 0.44817 0.45283 0.46122 Eigenvalues --- 0.46529 0.46733 0.47259 0.47455 0.47608 Eigenvalues --- 0.49050 0.49138 0.49578 0.50133 0.52259 Eigenvalues --- 0.52605 0.53842 0.55062 0.56320 0.60594 Eigenvalues --- 0.64872 0.66389 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.26860525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58794 0.41206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 -0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00195 0.00000 -0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 -0.00000 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0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.321691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645150 2.625603 2 9 0 -3.560379 -0.997013 1.758472 3 9 0 -6.956543 -0.901353 -1.468927 4 8 0 -0.770053 0.266318 -1.211793 5 7 0 -2.127405 1.985372 0.758424 6 7 0 1.553462 -1.072890 0.258506 7 7 0 -1.847145 2.694281 -0.356592 8 7 0 -3.715113 3.485907 0.629569 9 7 0 8.604792 0.948127 -1.738047 10 6 0 -1.495738 -0.219749 -0.106957 11 6 0 -0.874994 -1.587791 0.300831 12 6 0 -1.371143 0.792303 1.060030 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802833 -2.540071 -0.894115 15 6 0 0.486433 -1.413603 0.912339 16 6 0 -3.933700 -0.792072 0.472937 17 6 0 -3.419123 -0.218012 -1.772633 18 6 0 2.652040 -0.969282 1.079842 19 6 0 -5.274921 -0.960542 0.168022 20 6 0 -4.754767 -0.376501 -2.130775 21 6 0 -3.248261 2.459384 1.322234 22 6 0 2.407036 -1.242441 2.403199 23 6 0 -5.662753 -0.745292 -1.148029 24 6 0 3.938452 -0.572861 0.494680 25 6 0 -2.827836 3.582709 -0.387845 26 6 0 5.135992 -0.650158 1.222192 27 6 0 3.975491 -0.100818 -0.826431 28 6 0 6.337637 -0.258625 0.653757 29 6 0 5.171999 0.291898 -1.406222 30 6 0 6.360791 0.216250 -0.666391 31 6 0 7.597631 0.619496 -1.257409 32 1 0 -1.535690 -2.012695 1.063692 33 1 0 -0.318975 1.059879 1.182447 34 1 0 -1.749372 0.384435 1.996074 35 1 0 -0.130772 -2.138367 -1.653797 36 1 0 -1.793462 -2.675399 -1.336221 37 1 0 -0.427961 -3.516454 -0.576251 38 1 0 -0.979128 1.217306 -1.286387 39 1 0 -2.687002 0.064188 -2.521126 40 1 0 -5.989051 -1.246841 0.931400 41 1 0 -5.092938 -0.218779 -3.149154 42 1 0 -3.672747 2.036736 2.221826 43 1 0 3.089898 -1.218589 3.241061 44 1 0 -2.894410 4.325744 -1.170378 45 1 0 5.135253 -1.030833 2.238654 46 1 0 3.048563 -0.045067 -1.387208 47 1 0 7.260735 -0.322627 1.220835 48 1 0 5.194265 0.659060 -2.427340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998596 3.456607 6.051020 2.946066 0.000000 6 N 2.562269 5.329824 8.685253 3.058427 4.811617 7 N 5.874089 4.586319 6.346008 2.790430 1.350688 8 N 7.092977 4.625467 5.844537 4.736005 2.188384 9 N 9.346484 12.806273 15.673167 9.414326 11.067444 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395155 3.813846 12 C 3.594515 2.912426 6.360879 2.408142 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952455 4.125689 6.394056 2.824503 4.996500 15 C 1.749860 4.155259 7.831393 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249437 9.941111 4.299885 5.628178 19 C 6.549093 2.338913 2.347543 4.868563 4.351303 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881060 3.497771 5.730314 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043651 5.803897 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616400 11.075404 5.078020 6.588531 25 C 7.018642 5.110494 6.190458 3.988961 2.087109 26 C 4.704941 8.719792 12.390909 6.453338 7.740674 27 C 4.966000 8.017121 10.980120 4.775299 6.641483 28 C 6.079131 9.986808 13.477912 7.367163 8.758049 29 C 6.285008 9.377154 12.187260 5.945287 7.799670 30 C 6.760637 10.285018 13.388222 7.151847 8.786886 31 C 8.185519 11.670897 14.634948 8.375258 10.025245 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249196 3.881921 7.411715 2.562342 2.075271 34 H 3.285827 2.290110 6.385461 3.356103 2.058564 35 H 4.398226 4.970762 6.939418 2.527163 5.177892 36 H 4.823022 3.939049 5.460976 3.117138 5.120727 37 H 3.893253 4.648716 7.089288 3.851013 5.910969 38 H 5.148877 4.564782 6.344409 0.976553 2.467735 39 H 6.424231 4.494874 4.502040 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377902 42 H 5.774135 3.070987 5.747812 4.832158 2.128912 43 H 2.450279 6.817137 11.100253 6.077177 6.606747 44 H 7.961955 6.111745 6.626658 4.581872 3.128245 45 H 4.438191 8.708946 12.648100 6.961381 8.002173 46 H 4.890283 7.381031 10.042014 3.835304 5.959619 47 H 6.784024 10.855430 14.481048 8.411783 9.678733 48 H 7.108606 9.844155 12.288026 6.099581 8.094137 6 7 8 9 10 6 N 0.000000 7 N 5.112147 0.000000 8 N 6.976976 2.255768 0.000000 9 N 7.602105 10.686462 12.799453 0.000000 10 C 3.187324 2.945738 4.381778 10.297821 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560154 2.418867 3.596525 10.362085 1.549720 13 C 4.629036 3.311614 4.122960 11.725934 1.531752 14 C 3.005542 5.364509 6.864066 10.068921 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146865 4.286423 12.850313 2.570504 17 C 5.439020 3.599686 4.424613 12.080381 2.544383 18 C 1.375573 5.977265 7.784092 6.859462 4.378853 19 C 6.829906 5.038114 4.734653 14.139397 3.860908 20 C 6.781398 4.586031 4.859894 13.430811 3.839489 21 C 6.055164 2.199263 1.323437 12.334670 3.505949 22 C 2.314530 6.419679 7.936230 7.769214 4.751677 23 C 7.359308 5.197681 4.985599 14.379799 4.327128 24 C 2.448262 6.698658 8.664228 5.391958 5.478785 25 C 6.425585 1.323645 1.353426 11.809702 4.038820 26 C 3.733888 7.902027 9.787762 4.832195 6.777295 27 C 2.826347 6.475834 8.609874 4.833400 5.519614 28 C 4.869044 8.759630 10.727529 3.509554 7.870322 29 C 4.210437 7.492766 9.660584 3.510672 6.812385 30 C 5.062384 8.579442 10.672114 2.592225 7.888480 31 C 6.457101 9.711849 11.821809 1.163351 9.204197 32 H 3.327824 4.926442 5.930680 10.929116 2.141651 33 H 2.984693 2.715735 4.210111 9.390176 2.164436 34 H 4.006451 3.298482 3.917984 11.021349 2.202750 35 H 2.762026 5.289911 7.049376 9.265184 2.817258 36 H 4.038946 5.458573 6.746760 11.018852 2.762236 37 H 3.254821 6.374603 7.828948 10.142627 3.496949 38 H 3.747760 1.949212 4.037703 9.598332 1.929526 39 H 5.196232 3.508269 4.763617 11.353377 2.707017 40 H 7.574466 5.860609 5.259353 14.997469 4.724718 41 H 7.517731 5.178754 5.468258 13.819577 4.711137 42 H 6.390435 3.226984 2.153410 12.946182 3.905678 43 H 3.358199 7.254519 8.675272 7.739524 5.764978 44 H 7.139364 2.102542 2.149113 11.998424 4.873259 45 H 4.092919 8.328605 10.065737 5.636324 7.080240 46 H 2.449514 5.703871 7.891924 5.655193 4.724429 47 H 5.836261 9.723348 11.632874 3.489454 8.857169 48 H 4.844468 7.616533 9.834265 3.491472 7.135308 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391990 5.858030 4.277854 2.217055 19 C 4.446396 4.371227 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511361 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004749 6.468801 6.134982 26 C 6.153049 6.667068 8.284596 6.581806 4.721997 27 C 5.197020 5.739591 6.963613 5.365345 4.113424 28 C 7.342566 7.790687 9.377595 7.654229 5.969709 29 C 6.558459 7.010386 8.228367 6.631812 5.498999 30 C 7.519752 7.943247 9.356026 7.678977 6.297372 31 C 8.893009 9.264950 10.649469 8.982352 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863491 4.219226 3.066961 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728801 39 H 3.738429 3.884110 2.130352 3.602697 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965365 2.862825 3.707339 6.236398 5.560430 43 H 4.949912 5.357376 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797094 7.182648 6.979106 45 H 6.339434 6.859021 8.567875 6.881345 4.849448 46 H 4.541340 5.120933 6.101624 4.615348 3.704769 47 H 8.284753 8.705070 10.370770 8.626193 6.868520 48 H 7.023330 7.435327 8.466935 6.967812 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429738 4.095833 6.828473 4.139499 4.715408 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707174 1.467794 9.227310 9.083150 25 C 4.593756 4.088122 7.273497 5.190216 4.735632 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044968 7.455827 2.477827 9.343350 8.831462 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360555 8.614037 3.757829 10.638843 9.975590 30 C 10.406313 9.851857 4.267277 11.724798 11.227262 31 C 11.745562 11.060549 5.696124 13.047259 12.423225 32 H 2.754880 3.848758 4.315791 3.986364 4.821224 33 H 4.123028 4.469499 3.599299 5.447252 5.719866 34 H 2.911255 4.165833 4.695152 4.192879 5.161618 35 H 4.560457 3.809873 4.072294 5.582881 4.971218 36 H 3.376477 2.978587 5.339539 4.162216 3.832177 37 H 4.562156 4.610650 4.326330 5.529887 5.567504 38 H 3.982753 2.872307 4.854440 5.031120 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593900 7.095294 3.970988 5.093095 43 H 7.561439 8.276813 2.219176 8.915176 9.544868 44 H 5.474728 4.613432 7.991489 5.950039 5.147270 45 H 9.242331 9.483061 2.740982 10.614338 10.832015 46 H 7.264307 6.481467 2.664157 8.516878 7.845679 47 H 11.229208 11.091941 4.655976 12.595953 12.474313 48 H 9.686957 8.682646 4.627605 10.907010 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845026 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843991 2.536931 9.742246 0.000000 25 C 2.088776 7.646953 5.229362 7.989385 0.000000 26 C 8.942871 3.031959 11.056215 1.403336 9.161437 27 C 7.959522 3.767474 9.665119 1.403399 7.748935 28 C 9.986184 4.413396 12.144654 2.424900 9.992331 29 C 9.112806 4.950849 10.887344 2.425464 8.709988 30 C 10.065792 5.213669 12.071543 2.799734 9.789868 31 C 11.299253 6.618847 13.330881 4.228608 10.873230 32 H 4.795751 4.234697 4.850842 5.688860 5.923271 33 H 3.249441 3.771213 6.102927 4.611350 3.889071 34 H 2.646912 4.481987 5.145504 5.960029 4.132204 35 H 6.301968 4.868508 5.727064 4.860591 6.450387 36 H 5.962368 5.803518 4.328065 6.373986 6.413523 37 H 6.875244 4.699518 5.950573 5.373750 7.496200 38 H 3.673775 5.579383 5.080086 5.528064 3.133724 39 H 4.563265 7.204546 3.375758 7.307363 4.117124 40 H 4.626098 8.524112 2.163803 9.959934 5.921000 41 H 5.528897 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910113 4.801637 8.229422 3.148697 43 H 7.575067 1.081149 9.802909 2.946119 8.440438 44 H 3.133947 8.478235 5.777510 8.570691 1.081153 45 H 9.127143 2.741353 11.320251 2.164144 9.570478 46 H 7.298173 4.026468 8.742685 2.147550 6.977932 47 H 10.871470 5.079610 13.145596 3.409910 10.937037 48 H 9.411520 5.892237 11.021963 3.410703 8.778460 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510307 8.385451 33 H 5.716858 4.881112 6.806501 6.118971 6.982062 34 H 7.005534 6.401255 8.222837 7.712947 8.537667 35 H 6.182627 4.658062 7.120291 5.838396 6.975643 36 H 7.659270 6.337916 8.712955 7.571486 8.677681 37 H 6.512113 5.578490 7.609184 6.822899 7.747797 38 H 6.868412 5.147549 7.712171 6.221503 7.433769 39 H 8.701836 6.876630 9.572262 7.940954 9.237193 40 H 11.144827 10.183096 12.369353 11.506573 12.538428 41 H 11.132195 9.361910 12.046649 10.424372 11.727799 42 H 9.263506 8.506266 10.389192 9.717856 10.598484 43 H 2.930093 4.310241 4.261864 5.311681 5.293929 44 H 9.745324 8.179749 10.467788 9.021889 10.139068 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295752 3.306842 0.000000 34 H 9.899842 2.580935 1.778833 0.000000 35 H 8.215300 3.061753 4.278840 4.722918 0.000000 36 H 9.952647 2.503040 4.740264 4.524238 1.775893 37 H 9.054291 2.485512 4.903847 4.855916 1.774415 38 H 8.597617 4.033056 2.560416 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624587 3.483937 40 H 13.887837 4.520670 6.126478 4.665777 6.465098 41 H 12.858147 5.798294 6.571792 6.165766 5.526662 42 H 11.880028 4.722942 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587998 5.247687 5.931133 44 H 11.127748 6.856602 4.778549 5.183768 7.046709 45 H 4.583596 6.844418 5.935929 7.032772 6.641448 46 H 4.599187 5.558222 4.377710 5.886530 3.815907 47 H 2.672600 8.958689 7.704856 9.070996 8.136019 48 H 2.673289 8.038524 6.602048 8.237481 6.064651 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115726 4.659055 2.402310 0.000000 40 H 4.978539 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738742 2.502602 4.302423 42 H 6.196421 7.013971 4.498289 5.230510 4.220467 43 H 6.849892 5.676917 6.556550 8.259594 9.368172 44 H 7.089118 8.242355 3.652964 4.475310 6.711779 45 H 7.968150 6.712030 7.407138 9.221835 11.202933 46 H 5.510576 4.979397 4.222090 5.847599 9.407372 47 H 9.698070 8.517400 8.749452 10.635289 13.285134 48 H 7.819046 7.243678 6.302713 7.904242 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430401 7.574256 0.000000 44 H 5.422340 4.165623 9.274285 0.000000 45 H 11.588951 9.326903 2.285508 10.236694 0.000000 46 H 8.331786 7.907909 4.774907 7.380374 4.298010 47 H 13.104229 11.229854 4.720163 11.421568 2.460729 48 H 10.349790 10.106267 6.331247 8.969458 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573915268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030948252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2821 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1353 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000877 -0.000001372 -0.000001043 2 9 0.000000579 -0.000000837 0.000000691 3 9 -0.000000551 0.000000913 0.000001947 4 8 -0.000000374 0.000000604 0.000000453 5 7 0.000000248 -0.000000459 0.000002048 6 7 0.000000111 -0.000000163 -0.000001071 7 7 0.000000061 0.000000210 0.000001895 8 7 0.000000474 -0.000000462 0.000003102 9 7 -0.000000616 0.000000676 -0.000002430 10 6 -0.000000069 0.000000052 0.000000367 11 6 0.000000036 -0.000000151 -0.000000508 12 6 0.000000421 -0.000000594 0.000000895 13 6 -0.000000240 0.000000292 0.000000877 14 6 -0.000000363 0.000000479 -0.000001027 15 6 0.000000345 -0.000000520 -0.000000910 16 6 0.000000192 -0.000000151 0.000000925 17 6 -0.000000545 0.000000982 0.000001167 18 6 0.000000282 -0.000000639 -0.000001423 19 6 0.000000126 0.000000023 0.000001408 20 6 -0.000000703 0.000001226 0.000001421 21 6 0.000000419 -0.000000441 0.000002347 22 6 0.000000827 -0.000001347 -0.000001468 23 6 -0.000000446 0.000000704 0.000001627 24 6 0.000000160 -0.000000365 -0.000001619 25 6 -0.000000263 0.000000449 0.000002984 26 6 0.000000417 -0.000000784 -0.000002093 27 6 -0.000000284 0.000000330 -0.000001399 28 6 0.000000232 -0.000000536 -0.000002231 29 6 -0.000000550 0.000000608 -0.000001660 30 6 -0.000000302 0.000000150 -0.000002003 31 6 -0.000000199 0.000000529 -0.000002379 32 1 0.000000339 -0.000000529 -0.000000495 33 1 0.000000481 -0.000000610 0.000000690 34 1 0.000000709 -0.000001002 0.000000829 35 1 -0.000000612 0.000000850 -0.000001043 36 1 -0.000000509 0.000000725 -0.000000750 37 1 -0.000000269 0.000000292 -0.000001659 38 1 -0.000000424 0.000000697 0.000000995 39 1 -0.000000862 0.000001367 0.000000972 40 1 0.000000290 -0.000000358 0.000001435 41 1 -0.000001093 0.000001749 0.000001654 42 1 0.000000879 -0.000001084 0.000002303 43 1 0.000001095 -0.000001784 -0.000001670 44 1 -0.000000260 0.000000630 0.000003287 45 1 0.000000764 -0.000001310 -0.000002291 46 1 -0.000000471 0.000000644 -0.000001049 47 1 0.000000439 -0.000000827 -0.000002663 48 1 -0.000000799 0.000001145 -0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001112 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 0.000000031 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= -1.41D-11 DEPred=-2.32D-11 R= 6.07D-01 Trust test= 6.07D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00280 0.00356 0.00384 0.00582 Eigenvalues --- 0.00754 0.01017 0.01242 0.01416 0.01515 Eigenvalues --- 0.01814 0.01884 0.01896 0.02044 0.02060 Eigenvalues --- 0.02122 0.02127 0.02143 0.02164 0.02169 Eigenvalues --- 0.02178 0.02195 0.02197 0.02206 0.02222 Eigenvalues --- 0.02240 0.02245 0.02255 0.02266 0.02291 Eigenvalues --- 0.02436 0.02486 0.02511 0.02788 0.04037 Eigenvalues --- 0.04851 0.05118 0.05228 0.05622 0.05656 Eigenvalues --- 0.05689 0.05763 0.06102 0.06639 0.06705 Eigenvalues --- 0.07819 0.08015 0.08449 0.09166 0.12676 Eigenvalues --- 0.14458 0.15305 0.15702 0.15940 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16035 0.16103 0.16199 0.16457 0.17045 Eigenvalues --- 0.17347 0.19545 0.20584 0.21749 0.22161 Eigenvalues --- 0.22611 0.22759 0.23287 0.23903 0.23998 Eigenvalues --- 0.24554 0.24641 0.24879 0.24988 0.24999 Eigenvalues --- 0.25263 0.25420 0.25873 0.26434 0.27603 Eigenvalues --- 0.27909 0.28816 0.29735 0.31317 0.32072 Eigenvalues --- 0.32700 0.33682 0.34213 0.34433 0.34453 Eigenvalues --- 0.34515 0.34613 0.34886 0.35099 0.35344 Eigenvalues --- 0.35359 0.35386 0.35455 0.35516 0.35523 Eigenvalues --- 0.35589 0.35895 0.35913 0.36011 0.36435 Eigenvalues --- 0.36841 0.41195 0.41642 0.42324 0.42740 Eigenvalues --- 0.42852 0.44680 0.44813 0.45274 0.45976 Eigenvalues --- 0.46509 0.46601 0.47145 0.47446 0.47607 Eigenvalues --- 0.48871 0.49147 0.49582 0.50104 0.52249 Eigenvalues --- 0.52742 0.53809 0.55140 0.56371 0.60468 Eigenvalues --- 0.64830 0.66338 1.26143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.83000068D-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= 1.78549231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 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A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 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1.20887 D48 -3.05210 0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07975 0.00000 0.00000 0.00000 0.00000 0.07976 D50 1.16110 0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 0.00000 0.00000 0.00000 0.00000 -1.99023 D52 -0.95029 0.00000 0.00000 0.00000 0.00000 -0.95028 D53 2.18157 0.00000 0.00000 0.00000 0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04022 -0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06397 0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88208 0.00000 0.00000 0.00000 0.00000 1.88208 D64 -1.24613 0.00000 0.00000 0.00000 0.00000 -1.24612 D65 -2.23630 0.00000 0.00000 0.00000 0.00000 -2.23630 D66 0.91868 0.00000 0.00000 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-3.226191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645150 2.625604 2 9 0 -3.560378 -0.997002 1.758477 3 9 0 -6.956545 -0.901355 -1.468919 4 8 0 -0.770054 0.266312 -1.211798 5 7 0 -2.127402 1.985373 0.758416 6 7 0 1.553461 -1.072889 0.258507 7 7 0 -1.847143 2.694279 -0.356602 8 7 0 -3.715112 3.485906 0.629555 9 7 0 8.604791 0.948138 -1.738041 10 6 0 -1.495738 -0.219750 -0.106959 11 6 0 -0.874994 -1.587792 0.300833 12 6 0 -1.371139 0.792305 1.060024 13 6 0 -2.971509 -0.418703 -0.465821 14 6 0 -0.802835 -2.540076 -0.894110 15 6 0 0.486433 -1.413604 0.912341 16 6 0 -3.933700 -0.792067 0.472941 17 6 0 -3.419124 -0.218020 -1.772632 18 6 0 2.652039 -0.969283 1.079842 19 6 0 -5.274921 -0.960537 0.168029 20 6 0 -4.754768 -0.376508 -2.130772 21 6 0 -3.248258 2.459386 1.322224 22 6 0 2.407037 -1.242443 2.403200 23 6 0 -5.662754 -0.745293 -1.148023 24 6 0 3.938452 -0.572861 0.494681 25 6 0 -2.827835 3.582707 -0.387858 26 6 0 5.135995 -0.650185 1.222184 27 6 0 3.975486 -0.100789 -0.826419 28 6 0 6.337640 -0.258650 0.653750 29 6 0 5.171993 0.291931 -1.406209 30 6 0 6.360790 0.216256 -0.666387 31 6 0 7.597630 0.619505 -1.257404 32 1 0 -1.535691 -2.012692 1.063695 33 1 0 -0.318971 1.059881 1.182438 34 1 0 -1.749366 0.384441 1.996071 35 1 0 -0.130773 -2.138374 -1.653793 36 1 0 -1.793463 -2.675404 -1.336216 37 1 0 -0.427964 -3.516458 -0.576243 38 1 0 -0.979128 1.217300 -1.286395 39 1 0 -2.687004 0.064176 -2.521127 40 1 0 -5.989050 -1.246831 0.931408 41 1 0 -5.092941 -0.218791 -3.149152 42 1 0 -3.672744 2.036740 2.221817 43 1 0 3.089900 -1.218590 3.241061 44 1 0 -2.894409 4.325739 -1.170393 45 1 0 5.135259 -1.030886 2.238637 46 1 0 3.048554 -0.045016 -1.387189 47 1 0 7.260742 -0.322674 1.220821 48 1 0 5.194256 0.659117 -2.427318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550909 4.266662 6.300970 0.000000 5 N 4.998599 3.456603 6.051020 2.946067 0.000000 6 N 2.562269 5.329823 8.685253 3.058427 4.811614 7 N 5.874093 4.586316 6.346008 2.790431 1.350688 8 N 7.092980 4.625459 5.844531 4.736004 2.188384 9 N 9.346483 12.806269 15.673168 9.414325 11.067435 10 C 3.817435 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370909 2.395155 3.813846 12 C 3.594518 2.912425 6.360880 2.408142 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826811 14 C 3.952454 4.125692 6.394057 2.824502 4.996500 15 C 1.749860 4.155259 7.831393 2.985438 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230564 3.618770 3.615596 2.750761 3.595788 18 C 2.537307 6.249435 9.941111 4.299887 5.628176 19 C 6.549092 2.338913 2.347543 4.868563 4.351301 20 C 7.389891 4.115561 2.358248 4.139527 4.563874 21 C 5.881062 3.497764 5.730309 4.168014 1.341226 22 C 1.713114 6.007158 10.138358 5.043655 5.803899 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976586 7.616398 11.075404 5.078021 6.588528 25 C 7.018646 5.110490 6.190456 3.988962 2.087109 26 C 4.704941 8.719793 12.390910 6.453344 7.740684 27 C 4.965999 8.017115 10.980119 4.775293 6.641462 28 C 6.079131 9.986808 13.477913 7.367168 8.758055 29 C 6.285007 9.377147 12.187260 5.945282 7.799649 30 C 6.760636 10.285014 13.388223 7.151847 8.786879 31 C 8.185518 11.670894 14.634949 8.375258 10.025237 32 H 2.798282 2.369326 6.085628 3.310276 4.053128 33 H 3.249201 3.881920 7.411715 2.562341 2.075272 34 H 3.285827 2.290109 6.385463 3.356103 2.058564 35 H 4.398225 4.970764 6.939420 2.527163 5.177893 36 H 4.823021 3.939053 5.460977 3.117136 5.120727 37 H 3.893251 4.648719 7.089288 3.851013 5.910969 38 H 5.148880 4.564781 6.344409 0.976553 2.467736 39 H 6.424232 4.494874 4.502041 2.330215 3.841817 40 H 6.966786 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600403 4.761934 5.377904 42 H 5.774136 3.070977 5.747806 4.832157 2.128911 43 H 2.450280 6.817136 11.100252 6.077181 6.606750 44 H 7.961959 6.111740 6.626656 4.581872 3.128245 45 H 4.438191 8.708949 12.648101 6.961389 8.002194 46 H 4.890282 7.381021 10.042012 3.835291 5.959583 47 H 6.784025 10.855432 14.481050 8.411790 9.678747 48 H 7.108605 9.844147 12.288025 6.099572 8.094105 6 7 8 9 10 6 N 0.000000 7 N 5.112145 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686454 12.799444 0.000000 10 C 3.187322 2.945739 4.381776 10.297819 0.000000 11 C 2.482803 4.439981 5.823808 10.022688 1.556649 12 C 3.560150 2.418867 3.596525 10.362077 1.549720 13 C 4.629035 3.311614 4.122956 11.725933 1.531752 14 C 3.005543 5.364510 6.864063 10.068926 2.546298 15 C 1.296971 4.891881 6.460506 8.860592 2.528489 16 C 5.498525 4.146863 4.286416 12.850311 2.570504 17 C 5.439019 3.599688 4.424610 12.080383 2.544383 18 C 1.375573 5.977265 7.784091 6.859462 4.378853 19 C 6.829905 5.038113 4.734645 14.139396 3.860908 20 C 6.781398 4.586033 4.859890 13.430813 3.839489 21 C 6.055161 2.199263 1.323437 12.334661 3.505947 22 C 2.314530 6.419683 7.936233 7.769213 4.751678 23 C 7.359307 5.197682 4.985593 14.379800 4.327128 24 C 2.448262 6.698656 8.664226 5.391957 5.478784 25 C 6.425583 1.323645 1.353425 11.809694 4.038820 26 C 3.733886 7.902039 9.787775 4.832195 6.777299 27 C 2.826350 6.475812 8.609851 4.833401 5.519608 28 C 4.869042 8.759639 10.727540 3.509554 7.870324 29 C 4.210438 7.492745 9.660561 3.510672 6.812379 30 C 5.062385 8.579436 10.672107 2.592226 7.888478 31 C 6.457102 9.711841 11.821801 1.163351 9.204195 32 H 3.327824 4.926442 5.930677 10.929117 2.141651 33 H 2.984688 2.715734 4.210112 9.390165 2.164436 34 H 4.006445 3.298482 3.917985 11.021338 2.202750 35 H 2.762026 5.289912 7.049375 9.265189 2.817258 36 H 4.038947 5.458573 6.746757 11.018857 2.762236 37 H 3.254824 6.374603 7.828945 10.142635 3.496949 38 H 3.747759 1.949213 4.037703 9.598329 1.929526 39 H 5.196232 3.508273 4.763616 11.353380 2.707016 40 H 7.574466 5.860607 5.259345 14.997468 4.724718 41 H 7.517731 5.178756 5.468256 13.819580 4.711136 42 H 6.390430 3.226984 2.153410 12.946173 3.905676 43 H 3.358199 7.254524 8.675276 7.739521 5.764979 44 H 7.139362 2.102542 2.149113 11.998417 4.873258 45 H 4.092915 8.328629 10.065764 5.636324 7.080245 46 H 2.449519 5.703832 7.891885 5.655194 4.724417 47 H 5.836259 9.723365 11.632894 3.489454 8.857174 48 H 4.844471 7.616499 9.834229 3.491472 7.135299 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837536 4.485193 17 C 3.556421 3.638536 1.395847 3.606760 4.887932 18 C 3.664611 4.391987 5.858030 4.277854 2.217054 19 C 4.446396 4.371227 2.449705 4.860312 5.826874 20 C 4.736303 4.795441 2.440053 4.672060 6.148683 21 C 4.801590 2.524179 3.399572 5.990563 5.395922 22 C 3.912919 4.496547 6.151307 4.781148 2.437350 23 C 5.072636 5.065337 2.795507 5.186958 6.519527 24 C 4.923101 5.511356 6.978100 5.317750 3.577390 25 C 5.569734 3.464775 4.004747 6.468801 6.134982 26 C 6.153047 6.667074 8.284598 6.581799 4.721995 27 C 5.197022 5.739572 6.963609 5.365357 4.113425 28 C 7.342565 7.790690 9.377596 7.654225 5.969708 29 C 6.558461 7.010369 8.228363 6.631823 5.499000 30 C 7.519752 7.943240 9.356025 7.678980 6.297372 31 C 8.893009 9.264942 10.649468 8.982357 7.707817 32 H 1.094997 2.809823 2.634729 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184001 2.615293 34 H 2.743731 1.088849 2.863492 4.219226 3.066958 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728802 39 H 3.738427 3.884111 2.130352 3.602694 4.903390 40 H 5.164054 5.049725 3.426894 5.648171 6.477659 41 H 5.618508 5.708878 3.426470 5.373880 7.003764 42 H 4.965361 2.862824 3.707335 6.236395 5.560427 43 H 4.949912 5.357377 7.149928 5.830896 3.498429 44 H 6.419688 4.447501 4.797093 7.182648 6.979107 45 H 6.339429 6.859036 8.567879 6.881330 4.849445 46 H 4.541344 5.120904 6.101616 4.615371 3.704772 47 H 8.284751 8.705079 10.370773 8.626185 6.868519 48 H 7.023333 7.435302 8.466929 6.967831 6.132952 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429732 4.095831 6.828472 4.139493 4.715406 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611001 1.388790 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083151 25 C 4.593752 4.088122 7.273498 5.190212 4.735631 26 C 9.101696 9.074456 2.508410 10.468750 10.447221 27 C 8.044963 7.455825 2.477827 9.343346 8.831461 28 C 10.286771 10.054026 3.777593 11.643889 11.437175 29 C 9.360551 8.614036 3.757829 10.638840 9.975590 30 C 10.406311 9.851858 4.267276 11.724797 11.227263 31 C 11.745561 11.060550 5.696124 13.047258 12.423226 32 H 2.754880 3.848756 4.315791 3.986363 4.821222 33 H 4.123028 4.469499 3.599297 5.447252 5.719867 34 H 2.911256 4.165834 4.695148 4.192880 5.161620 35 H 4.560460 3.809874 4.072294 5.582884 4.971219 36 H 3.376481 2.978585 5.339539 4.162219 3.832176 37 H 4.562157 4.610649 4.326331 5.529888 5.567503 38 H 3.982752 2.872308 4.854441 5.031119 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.335988 4.593897 7.095292 3.970980 5.093091 43 H 7.561439 8.276814 2.219176 8.915175 9.544868 44 H 5.474725 4.613432 7.991490 5.950035 5.147270 45 H 9.242333 9.483064 2.740981 10.614340 10.832017 46 H 7.264299 6.481463 2.664157 8.516872 7.845677 47 H 11.229211 11.091945 4.655976 12.595955 12.474316 48 H 9.686951 8.682644 4.627605 10.907006 10.007175 21 22 23 24 25 21 C 0.000000 22 C 6.845028 0.000000 23 C 4.711887 8.830621 0.000000 24 C 7.843988 2.536931 9.742246 0.000000 25 C 2.088776 7.646957 5.229359 7.989383 0.000000 26 C 8.942882 3.031960 11.056216 1.403335 9.161451 27 C 7.959500 3.767472 9.665117 1.403399 7.748913 28 C 9.986192 4.413396 12.144656 2.424900 9.992342 29 C 9.112785 4.950847 10.887343 2.425463 8.709965 30 C 10.065784 5.213667 12.071543 2.799733 9.789862 31 C 11.299245 6.618846 13.330882 4.228607 10.873223 32 H 4.795749 4.234697 4.850840 5.688860 5.923270 33 H 3.249442 3.771217 6.102927 4.611345 3.889071 34 H 2.646912 4.481985 5.145506 5.960022 4.132204 35 H 6.301967 4.868507 5.727067 4.860592 6.450387 36 H 5.962365 5.803517 4.328066 6.373987 6.413521 37 H 6.875242 4.699516 5.950573 5.373753 7.496199 38 H 3.673775 5.579386 5.080086 5.528064 3.133725 39 H 4.563265 7.204547 3.375758 7.307364 4.117126 40 H 4.626091 8.524111 2.163803 9.959933 5.920995 41 H 5.528896 9.387552 2.146254 9.745200 5.216017 42 H 1.080780 6.910114 4.801632 8.229418 3.148696 43 H 7.575070 1.081149 9.802909 2.946118 8.440443 44 H 3.133947 8.478240 5.777508 8.570691 1.081153 45 H 9.127166 2.741356 11.320252 2.164143 9.570505 46 H 7.298137 4.026465 8.742681 2.147550 6.977892 47 H 10.871487 5.079611 13.145599 3.409910 10.937057 48 H 9.411487 5.892235 11.021962 3.410703 8.778424 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430083 0.000000 30 C 2.411958 2.411597 1.403150 1.402249 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811236 6.131964 8.076760 7.510309 8.385452 33 H 5.716867 4.881089 6.806505 6.118949 6.982053 34 H 7.005537 6.401237 8.222838 7.712929 8.537657 35 H 6.182620 4.658075 7.120287 5.838408 6.975646 36 H 7.659263 6.337927 8.712950 7.571497 8.677685 37 H 6.512104 5.578508 7.609178 6.822916 7.747803 38 H 6.868420 5.147537 7.712177 6.221491 7.433767 39 H 8.701839 6.876629 9.572265 7.940954 9.237195 40 H 11.144827 10.183092 12.369353 11.506570 12.538426 41 H 11.132197 9.361911 12.046652 10.424373 11.727802 42 H 9.263516 8.506245 10.389199 9.717835 10.598476 43 H 2.930095 4.310237 4.261864 5.311676 5.293926 44 H 9.745340 8.179727 10.467801 9.021866 10.139063 45 H 1.085408 3.406570 2.133995 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295742 3.306844 0.000000 34 H 9.899832 2.580936 1.778833 0.000000 35 H 8.215304 3.061753 4.278839 4.722917 0.000000 36 H 9.952651 2.503040 4.740264 4.524239 1.775893 37 H 9.054298 2.485512 4.903847 4.855916 1.774415 38 H 8.597614 4.033056 2.560414 3.472967 3.480695 39 H 10.376853 4.299983 4.507261 4.624588 3.483936 40 H 13.887836 4.520670 6.126478 4.665778 6.465101 41 H 12.858150 5.798292 6.571793 6.165768 5.526663 42 H 11.880019 4.722938 3.644496 2.545670 6.708017 43 H 6.628304 5.173742 4.588002 5.247685 5.931132 44 H 11.127741 6.856601 4.778548 5.183768 7.046710 45 H 4.583597 6.844414 5.935949 7.032784 6.641432 46 H 4.599187 5.558227 4.377672 5.886503 3.815933 47 H 2.672600 8.958687 7.704867 9.071001 8.136010 48 H 2.673289 8.038528 6.602017 8.237458 6.064671 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818357 0.000000 39 H 3.115723 4.659053 2.402312 0.000000 40 H 4.978543 6.192730 6.007488 4.954014 0.000000 41 H 4.495357 6.265499 4.738742 2.502602 4.302423 42 H 6.196418 7.013968 4.498289 5.230508 4.220458 43 H 6.849891 5.676916 6.556554 8.259595 9.368171 44 H 7.089117 8.242355 3.652965 4.475312 6.711774 45 H 7.968136 6.712008 7.407152 9.221838 11.202934 46 H 5.510596 4.979429 4.222064 5.847595 9.407367 47 H 9.698062 8.517387 8.749462 10.635293 13.285135 48 H 7.819064 7.243705 6.302694 7.904240 11.831316 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430402 7.574258 0.000000 44 H 5.422341 4.165623 9.274291 0.000000 45 H 11.588953 9.326925 2.285516 10.236722 0.000000 46 H 8.331786 7.907875 4.774901 7.380333 4.298009 47 H 13.104233 11.229868 4.720165 11.421591 2.460730 48 H 10.349792 10.106236 6.331242 8.969420 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629286 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0576289650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0033322364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000925 -0.000001467 -0.000001137 2 9 0.000000631 -0.000000866 0.000000831 3 9 -0.000000468 0.000000924 0.000001974 4 8 -0.000000393 0.000000667 0.000000470 5 7 0.000000254 -0.000000241 0.000001619 6 7 -0.000000031 -0.000000221 -0.000001085 7 7 -0.000000077 0.000000278 0.000002185 8 7 0.000000219 -0.000000121 0.000003285 9 7 -0.000000573 0.000000683 -0.000002455 10 6 -0.000000029 0.000000089 0.000000429 11 6 0.000000076 -0.000000106 -0.000000505 12 6 0.000000419 -0.000000544 0.000000929 13 6 -0.000000088 0.000000318 0.000000798 14 6 -0.000000341 0.000000469 -0.000001013 15 6 0.000000305 -0.000000452 -0.000000911 16 6 0.000000128 -0.000000169 0.000000926 17 6 -0.000000641 0.000000991 0.000001057 18 6 0.000000407 -0.000000669 -0.000001391 19 6 -0.000000058 0.000000017 0.000001270 20 6 -0.000000752 0.000001199 0.000001514 21 6 0.000000581 -0.000000765 0.000002495 22 6 0.000000771 -0.000001289 -0.000001390 23 6 -0.000000382 0.000000719 0.000001585 24 6 0.000000230 -0.000000364 -0.000001627 25 6 0.000000146 0.000000032 0.000002675 26 6 0.000000433 -0.000000758 -0.000002101 27 6 -0.000000260 0.000000320 -0.000001405 28 6 0.000000214 -0.000000440 -0.000002432 29 6 -0.000000311 0.000000584 -0.000001571 30 6 -0.000000159 0.000000199 -0.000002093 31 6 -0.000000590 0.000000408 -0.000002189 32 1 0.000000317 -0.000000534 -0.000000480 33 1 0.000000421 -0.000000639 0.000000688 34 1 0.000000708 -0.000001018 0.000000840 35 1 -0.000000619 0.000000846 -0.000001042 36 1 -0.000000518 0.000000721 -0.000000757 37 1 -0.000000272 0.000000293 -0.000001670 38 1 -0.000000414 0.000000671 0.000000985 39 1 -0.000000879 0.000001367 0.000000994 40 1 0.000000314 -0.000000360 0.000001446 41 1 -0.000001070 0.000001750 0.000001691 42 1 0.000000803 -0.000001098 0.000002374 43 1 0.000001097 -0.000001768 -0.000001672 44 1 -0.000000317 0.000000712 0.000003266 45 1 0.000000756 -0.000001277 -0.000002275 46 1 -0.000000491 0.000000615 -0.000001072 47 1 0.000000401 -0.000000807 -0.000002642 48 1 -0.000000825 0.000001099 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001111 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 0.000000042 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 2.96D-11 DEPred=-3.23D-12 R=-9.16D+00 Trust test=-9.16D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00167 0.00266 0.00358 0.00370 0.00587 Eigenvalues --- 0.00745 0.01019 0.01287 0.01419 0.01515 Eigenvalues --- 0.01813 0.01879 0.01901 0.02044 0.02060 Eigenvalues --- 0.02122 0.02127 0.02139 0.02164 0.02169 Eigenvalues --- 0.02180 0.02195 0.02198 0.02206 0.02222 Eigenvalues --- 0.02242 0.02246 0.02255 0.02269 0.02312 Eigenvalues --- 0.02441 0.02485 0.02513 0.02790 0.04036 Eigenvalues --- 0.04850 0.05094 0.05230 0.05629 0.05658 Eigenvalues --- 0.05688 0.05771 0.06135 0.06652 0.06711 Eigenvalues --- 0.07843 0.08011 0.08453 0.09164 0.12659 Eigenvalues --- 0.14506 0.15334 0.15691 0.15941 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16033 0.16099 0.16201 0.16465 0.17036 Eigenvalues --- 0.17387 0.19527 0.20540 0.21807 0.22160 Eigenvalues --- 0.22612 0.22770 0.23283 0.23900 0.23997 Eigenvalues --- 0.24558 0.24639 0.24887 0.24987 0.25000 Eigenvalues --- 0.25259 0.25430 0.25872 0.26466 0.27588 Eigenvalues --- 0.27920 0.28815 0.29746 0.31318 0.32106 Eigenvalues --- 0.32718 0.33713 0.34208 0.34440 0.34454 Eigenvalues --- 0.34507 0.34617 0.34887 0.35095 0.35343 Eigenvalues --- 0.35355 0.35387 0.35456 0.35516 0.35523 Eigenvalues --- 0.35590 0.35896 0.35913 0.36017 0.36417 Eigenvalues --- 0.36872 0.41110 0.41610 0.42328 0.42715 Eigenvalues --- 0.42883 0.44712 0.44852 0.45273 0.46140 Eigenvalues --- 0.46529 0.46694 0.47237 0.47460 0.47595 Eigenvalues --- 0.49024 0.49184 0.49559 0.50082 0.52236 Eigenvalues --- 0.52663 0.53864 0.55075 0.56351 0.60592 Eigenvalues --- 0.64793 0.66360 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.36780703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66526379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 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-3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12002 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00001 0.00001 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.321426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645129 2.625601 2 9 0 -3.560385 -0.997023 1.758463 3 9 0 -6.956534 -0.901356 -1.468952 4 8 0 -0.770050 0.266343 -1.211778 5 7 0 -2.127421 1.985369 0.758451 6 7 0 1.553466 -1.072887 0.258502 7 7 0 -1.847165 2.694291 -0.356558 8 7 0 -3.715145 3.485888 0.629602 9 7 0 8.604807 0.948076 -1.738066 10 6 0 -1.495739 -0.219738 -0.106951 11 6 0 -0.874990 -1.587782 0.300826 12 6 0 -1.371151 0.792303 1.060047 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802826 -2.540052 -0.894128 15 6 0 0.486436 -1.413595 0.912335 16 6 0 -3.933701 -0.792075 0.472928 17 6 0 -3.419115 -0.217997 -1.772635 18 6 0 2.652043 -0.969273 1.079839 19 6 0 -5.274919 -0.960549 0.168005 20 6 0 -4.754757 -0.376488 -2.130785 21 6 0 -3.248285 2.459364 1.322260 22 6 0 2.407035 -1.242421 2.403199 23 6 0 -5.662746 -0.745291 -1.148046 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827866 3.582708 -0.387808 26 6 0 5.135989 -0.650102 1.222209 27 6 0 3.975508 -0.100885 -0.826458 28 6 0 6.337636 -0.258582 0.653769 29 6 0 5.172018 0.291818 -1.406254 30 6 0 6.360802 0.216225 -0.666403 31 6 0 7.597644 0.619457 -1.257425 32 1 0 -1.535685 -2.012694 1.063683 33 1 0 -0.318985 1.059884 1.182466 34 1 0 -1.749376 0.384425 1.996087 35 1 0 -0.130766 -2.138340 -1.653807 36 1 0 -1.793454 -2.675380 -1.336236 37 1 0 -0.427951 -3.516436 -0.576272 38 1 0 -0.979134 1.217329 -1.286367 39 1 0 -2.686993 0.064212 -2.521123 40 1 0 -5.989052 -1.246856 0.931377 41 1 0 -5.092924 -0.218761 -3.149165 42 1 0 -3.672769 2.036702 2.221847 43 1 0 3.089895 -1.218567 3.241063 44 1 0 -2.894445 4.325749 -1.170334 45 1 0 5.135242 -1.030721 2.238692 46 1 0 3.048586 -0.045175 -1.387250 47 1 0 7.260727 -0.322540 1.220864 48 1 0 5.194293 0.658928 -2.427390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550892 4.266661 6.300971 0.000000 5 N 4.998577 3.456599 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685253 3.058429 4.811633 7 N 5.874072 4.586310 6.346002 2.790432 1.350688 8 N 7.092958 4.625448 5.844522 4.736004 2.188384 9 N 9.346485 12.806289 15.673167 9.414334 11.067489 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112081 6.370908 2.395154 3.813845 12 C 3.594497 2.912424 6.360881 2.408141 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826809 14 C 3.952463 4.125689 6.394049 2.824505 4.996500 15 C 1.749860 4.155265 7.831393 2.985432 4.290558 16 C 5.230960 1.354242 3.594489 3.737268 3.325412 17 C 6.230558 3.618770 3.615595 2.750762 3.595789 18 C 2.537307 6.249445 9.941111 4.299881 5.628186 19 C 6.549094 2.338913 2.347543 4.868563 4.351299 20 C 7.389887 4.115561 2.358248 4.139528 4.563874 21 C 5.881041 3.497755 5.730306 4.168014 1.341226 22 C 1.713114 6.007163 10.138358 5.043639 5.803888 23 C 7.500753 3.595982 1.342096 4.996593 4.856929 24 C 3.976587 7.616410 11.075404 5.078021 6.588551 25 C 7.018624 5.110479 6.190444 3.988961 2.087109 26 C 4.704941 8.719795 12.390907 6.453329 7.740665 27 C 4.966003 8.017142 10.980123 4.775317 6.641547 28 C 6.079132 9.986814 13.477910 7.367158 8.758052 29 C 6.285010 9.377175 12.187262 5.945304 7.799735 30 C 6.760638 10.285032 13.388222 7.151852 8.786922 31 C 8.185520 11.670912 14.634948 8.375266 10.025286 32 H 2.798285 2.369328 6.085631 3.310276 4.053125 33 H 3.249177 3.881921 7.411716 2.562337 2.075272 34 H 3.285808 2.290112 6.385469 3.356102 2.058564 35 H 4.398232 4.970762 6.939409 2.527166 5.177895 36 H 4.823028 3.939046 5.460967 3.117142 5.120726 37 H 3.893267 4.648717 7.089282 3.851015 5.910968 38 H 5.148864 4.564779 6.344404 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330217 3.841819 40 H 6.966791 2.577773 2.610932 5.841307 5.038787 41 H 8.342797 5.199921 2.600403 4.761935 5.377904 42 H 5.774114 3.070968 5.747807 4.832156 2.128911 43 H 2.450278 6.817140 11.100251 6.077164 6.606735 44 H 7.961937 6.111730 6.626640 4.581872 3.128245 45 H 4.438191 8.708942 12.648098 6.961364 8.002136 46 H 4.890285 7.381058 10.042019 3.835338 5.959714 47 H 6.784024 10.855432 14.481044 8.411772 9.678719 48 H 7.108609 9.844182 12.288030 6.099608 8.094228 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976992 2.255768 0.000000 9 N 7.602104 10.686513 12.799515 0.000000 10 C 3.187330 2.945738 4.381774 10.297833 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362116 1.549720 13 C 4.629039 3.311610 4.122950 11.725942 1.531752 14 C 3.005535 5.364511 6.864059 10.068905 2.546298 15 C 1.296971 4.891882 6.460507 8.860591 2.528489 16 C 5.498531 4.146858 4.286406 12.850324 2.570504 17 C 5.439019 3.599684 4.424606 12.080382 2.544383 18 C 1.375573 5.977275 7.784103 6.859462 4.378854 19 C 6.829909 5.038107 4.734635 14.139405 3.860907 20 C 6.781397 4.586029 4.859885 13.430810 3.839489 21 C 6.055179 2.199263 1.323437 12.334723 3.505945 22 C 2.314529 6.419671 7.936223 7.769217 4.751671 23 C 7.359308 5.197676 4.985585 14.379802 4.327128 24 C 2.448262 6.698680 8.664253 5.391958 5.478790 25 C 6.425602 1.323645 1.353426 11.809763 4.038817 26 C 3.733891 7.902019 9.787756 4.832195 6.777292 27 C 2.826343 6.475905 8.609948 4.833400 5.519634 28 C 4.869046 8.759634 10.727537 3.509554 7.870322 29 C 4.210433 7.492841 9.660666 3.510672 6.812405 30 C 5.062384 8.579483 10.672161 2.592225 7.888490 31 C 6.457100 9.711896 11.821865 1.163351 9.204208 32 H 3.327824 4.926440 5.930672 10.929115 2.141651 33 H 2.984711 2.715735 4.210113 9.390212 2.164435 34 H 4.006462 3.298482 3.917984 11.021376 2.202752 35 H 2.762019 5.289915 7.049373 9.265166 2.817258 36 H 4.038941 5.458573 6.746750 11.018836 2.762237 37 H 3.254811 6.374604 7.828941 10.142601 3.496949 38 H 3.747770 1.949215 4.037704 9.598357 1.929525 39 H 5.196230 3.508272 4.763616 11.353376 2.707017 40 H 7.574471 5.860601 5.259333 14.997480 4.724718 41 H 7.517727 5.178752 5.468252 13.819571 4.711136 42 H 6.390447 3.226984 2.153410 12.946231 3.905673 43 H 3.358200 7.254508 8.675263 7.739530 5.764971 44 H 7.139381 2.102542 2.149114 11.998492 4.873256 45 H 4.092927 8.328568 10.065698 5.636322 7.080229 46 H 2.449504 5.703979 7.892031 5.655194 4.724460 47 H 5.836265 9.723334 11.632862 3.489454 8.857164 48 H 4.844462 7.616638 9.834378 3.491473 7.135336 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837531 4.485196 17 C 3.556421 3.638537 1.395847 3.606756 4.887930 18 C 3.664612 4.391996 5.858031 4.277852 2.217055 19 C 4.446396 4.371228 2.449705 4.860306 5.826877 20 C 4.736302 4.795442 2.440053 4.672054 6.148681 21 C 4.801588 2.524179 3.399569 5.990560 5.395923 22 C 3.912919 4.496538 6.151303 4.781153 2.437350 23 C 5.072635 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511376 6.978104 5.317743 3.577391 25 C 5.569732 3.464774 4.004739 6.468798 6.134983 26 C 6.153053 6.667061 8.284593 6.581817 4.722000 27 C 5.197015 5.739639 6.963625 5.365314 4.113421 28 C 7.342569 7.790688 9.377594 7.654234 5.969711 29 C 6.558455 7.010434 8.228380 6.631782 5.498997 30 C 7.519751 7.943273 9.356032 7.678964 6.297372 31 C 8.893007 9.264979 10.649476 8.982337 7.707816 32 H 1.094997 2.809820 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863496 4.219226 3.066961 35 H 2.162769 4.182370 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416606 2.705441 3.781911 3.728800 39 H 3.738427 3.884113 2.130352 3.602692 4.903387 40 H 5.164054 5.049726 3.426894 5.648165 6.477663 41 H 5.618507 5.708879 3.426470 5.373874 7.003761 42 H 4.965358 2.862823 3.707333 6.236389 5.560428 43 H 4.949912 5.357365 7.149923 5.830900 3.498429 44 H 6.419686 4.447501 4.797084 7.182645 6.979108 45 H 6.339442 6.858992 8.567868 6.881373 4.849454 46 H 4.541331 5.121006 6.101644 4.615296 3.704764 47 H 8.284757 8.705059 10.370765 8.626207 6.868523 48 H 7.023323 7.435392 8.466953 6.967769 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749814 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429725 4.095830 6.828484 4.139487 4.715404 22 C 6.643320 7.240930 1.373288 8.005496 8.520453 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875240 7.707173 1.467795 9.227314 9.083148 25 C 4.593742 4.088115 7.273508 5.190200 4.735622 26 C 9.101695 9.074448 2.508411 10.468750 10.447214 27 C 8.044982 7.455832 2.477827 9.343361 8.831464 28 C 10.286772 10.054018 3.777594 11.643889 11.437168 29 C 9.360570 8.614042 3.757830 10.638854 9.975592 30 C 10.406322 9.851857 4.267277 11.724804 11.227260 31 C 11.745572 11.060550 5.696124 13.047266 12.423223 32 H 2.754883 3.848759 4.315792 3.986366 4.821225 33 H 4.123029 4.469498 3.599308 5.447253 5.719866 34 H 2.911261 4.165839 4.695157 4.192886 5.161625 35 H 4.560454 3.809866 4.072292 5.582876 4.971209 36 H 3.376473 2.978582 5.339538 4.162209 3.832170 37 H 4.562154 4.610645 4.326327 5.529883 5.567498 38 H 3.982749 2.872303 4.854442 5.031115 4.184330 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335983 4.593898 7.095302 3.970978 5.093093 43 H 7.561439 8.276806 2.219177 8.915176 9.544862 44 H 5.474714 4.613423 7.991500 5.950022 5.147258 45 H 9.242327 9.483053 2.740984 10.614336 10.832009 46 H 7.264327 6.481478 2.664157 8.516893 7.845685 47 H 11.229207 11.091934 4.655977 12.595951 12.474306 48 H 9.686977 8.682655 4.627605 10.907024 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845019 0.000000 23 C 4.711884 8.830620 0.000000 24 C 7.844014 2.536932 9.742247 0.000000 25 C 2.088776 7.646946 5.229348 7.989410 0.000000 26 C 8.942865 3.031957 11.056213 1.403336 9.161431 27 C 7.959589 3.767478 9.665124 1.403399 7.749011 28 C 9.986190 4.413396 12.144653 2.424900 9.992338 29 C 9.112878 4.950853 10.887349 2.425464 8.710071 30 C 10.065833 5.213671 12.071545 2.799734 9.789915 31 C 11.299301 6.618850 13.330883 4.228608 10.873286 32 H 4.795744 4.234698 4.850844 5.688860 5.923266 33 H 3.249444 3.771205 6.102928 4.611370 3.889072 34 H 2.646912 4.481978 5.145512 5.960041 4.132204 35 H 6.301966 4.868511 5.727057 4.860584 6.450387 36 H 5.962359 5.803521 4.328057 6.373981 6.413516 37 H 6.875238 4.699525 5.950567 5.373740 7.496196 38 H 3.673776 5.579374 5.080082 5.528074 3.133726 39 H 4.563266 7.204537 3.375758 7.307359 4.117122 40 H 4.626085 8.524117 2.163803 9.959941 5.920982 41 H 5.528895 9.387545 2.146254 9.745194 5.216008 42 H 1.080780 6.910105 4.801632 8.229442 3.148697 43 H 7.575057 1.081149 9.802907 2.946122 8.440428 44 H 3.133947 8.478228 5.777494 8.570718 1.081153 45 H 9.127106 2.741348 11.320248 2.164144 9.570440 46 H 7.298270 4.026473 8.742693 2.147549 6.978045 47 H 10.871458 5.079608 13.145593 3.409910 10.937024 48 H 9.411619 5.892242 11.021971 3.410703 8.778578 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076765 7.510303 8.385450 33 H 5.716850 4.881171 6.806503 6.119028 6.982093 34 H 7.005525 6.401296 8.222837 7.712989 8.537689 35 H 6.182639 4.658027 7.120296 5.838362 6.975628 36 H 7.659280 6.337888 8.712959 7.571458 8.677669 37 H 6.512129 5.578444 7.609191 6.822853 7.747776 38 H 6.868405 5.147591 7.712170 6.221545 7.433789 39 H 8.701828 6.876632 9.572255 7.940957 9.237190 40 H 11.144830 10.183109 12.369357 11.506586 12.538437 41 H 11.132188 9.361908 12.046642 10.424368 11.727793 42 H 9.263499 8.506326 10.389197 9.717921 10.598522 43 H 2.930089 4.310249 4.261864 5.311690 5.293934 44 H 9.745318 8.179829 10.467797 9.021978 10.139119 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295786 3.306842 0.000000 34 H 9.899867 2.580934 1.778832 0.000000 35 H 8.215284 3.061753 4.278844 4.722919 0.000000 36 H 9.952632 2.503040 4.740265 4.524238 1.775893 37 H 9.054267 2.485512 4.903849 4.855915 1.774415 38 H 8.597640 4.033055 2.560415 3.472969 3.480697 39 H 10.376849 4.299986 4.507261 4.624592 3.483930 40 H 13.887847 4.520674 6.126480 4.665784 6.465093 41 H 12.858141 5.798295 6.571792 6.165773 5.526652 42 H 11.880073 4.722931 3.644496 2.545668 6.708014 43 H 6.628312 5.173742 4.587986 5.247675 5.931137 44 H 11.127809 6.856597 4.778550 5.183768 7.046709 45 H 4.583595 6.844427 5.935894 7.032742 6.641476 46 H 4.599187 5.558214 4.377800 5.886592 3.815845 47 H 2.672599 8.958694 7.704843 9.070983 8.136033 48 H 2.673289 8.038517 6.602125 8.237539 6.064602 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818358 0.000000 39 H 3.115724 4.659051 2.402308 0.000000 40 H 4.978533 6.192725 6.007485 4.954014 0.000000 41 H 4.495352 6.265494 4.738737 2.502601 4.302423 42 H 6.196410 7.013962 4.498289 5.230511 4.220454 43 H 6.849895 5.676926 6.556539 8.259585 9.368176 44 H 7.089112 8.242353 3.652965 4.475307 6.711759 45 H 7.968177 6.712072 7.407116 9.221826 11.202933 46 H 5.510529 4.979322 4.222159 5.847606 9.407389 47 H 9.698083 8.517420 8.749441 10.635280 13.285135 48 H 7.819005 7.243613 6.302773 7.904248 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430395 7.574246 0.000000 44 H 5.422329 4.165623 9.274275 0.000000 45 H 11.588945 9.326866 2.285493 10.236655 0.000000 46 H 8.331786 7.907996 4.774917 7.380491 4.298010 47 H 13.104221 11.229841 4.720160 11.421556 2.460728 48 H 10.349788 10.106357 6.331258 8.969585 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573869289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030901830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000751 -0.000001288 -0.000001099 2 9 0.000000485 -0.000000812 0.000000457 3 9 -0.000000848 0.000000878 0.000001857 4 8 -0.000000374 0.000000573 0.000000112 5 7 0.000000093 -0.000000537 0.000002040 6 7 0.000000228 -0.000000155 -0.000000866 7 7 0.000000114 -0.000000019 0.000001728 8 7 0.000000480 -0.000000400 0.000002604 9 7 -0.000000508 0.000000714 -0.000002486 10 6 -0.000000132 -0.000000039 0.000000746 11 6 0.000000190 -0.000000160 -0.000000613 12 6 0.000000546 -0.000000488 0.000000788 13 6 -0.000000249 0.000000320 0.000000752 14 6 -0.000000432 0.000000405 -0.000000944 15 6 0.000000241 -0.000000576 -0.000000837 16 6 0.000000344 -0.000000219 0.000001381 17 6 -0.000000535 0.000001025 0.000001101 18 6 0.000000412 -0.000000494 -0.000001322 19 6 -0.000000065 0.000000042 0.000001249 20 6 -0.000000900 0.000001169 0.000001401 21 6 0.000000785 -0.000000407 0.000002353 22 6 0.000000901 -0.000001450 -0.000001618 23 6 0.000000040 0.000000779 0.000001757 24 6 0.000000011 -0.000000412 -0.000001757 25 6 -0.000000458 0.000000633 0.000003568 26 6 0.000000470 -0.000000739 -0.000002154 27 6 -0.000000282 0.000000333 -0.000001341 28 6 0.000000181 -0.000000526 -0.000002389 29 6 -0.000000414 0.000000586 -0.000001448 30 6 -0.000000088 0.000000228 -0.000002142 31 6 -0.000000632 0.000000410 -0.000002192 32 1 0.000000324 -0.000000536 -0.000000456 33 1 0.000000450 -0.000000555 0.000000710 34 1 0.000000614 -0.000001065 0.000000774 35 1 -0.000000582 0.000000895 -0.000001058 36 1 -0.000000527 0.000000712 -0.000000769 37 1 -0.000000264 0.000000297 -0.000001695 38 1 -0.000000365 0.000000786 0.000001046 39 1 -0.000000800 0.000001361 0.000000998 40 1 0.000000358 -0.000000361 0.000001487 41 1 -0.000001089 0.000001751 0.000001663 42 1 0.000000746 -0.000001063 0.000002387 43 1 0.000001160 -0.000001773 -0.000001728 44 1 -0.000000264 0.000000567 0.000003314 45 1 0.000000747 -0.000001378 -0.000002242 46 1 -0.000000426 0.000000684 -0.000001053 47 1 0.000000412 -0.000000855 -0.000002642 48 1 -0.000000847 0.000001159 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000086 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 4.91D-11 DEPred=-2.32D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00174 0.00282 0.00355 0.00398 0.00582 Eigenvalues --- 0.00751 0.01016 0.01243 0.01418 0.01515 Eigenvalues --- 0.01816 0.01891 0.01899 0.02045 0.02060 Eigenvalues --- 0.02122 0.02128 0.02153 0.02165 0.02169 Eigenvalues --- 0.02179 0.02197 0.02198 0.02208 0.02222 Eigenvalues --- 0.02244 0.02246 0.02255 0.02268 0.02345 Eigenvalues --- 0.02448 0.02487 0.02512 0.02788 0.04034 Eigenvalues --- 0.04851 0.05094 0.05220 0.05622 0.05654 Eigenvalues --- 0.05689 0.05761 0.06099 0.06635 0.06719 Eigenvalues --- 0.07817 0.08014 0.08447 0.09162 0.12676 Eigenvalues --- 0.14418 0.15280 0.15661 0.15940 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16040 0.16106 0.16204 0.16453 0.17045 Eigenvalues --- 0.17357 0.19557 0.20612 0.21723 0.22160 Eigenvalues --- 0.22604 0.22759 0.23269 0.23880 0.24017 Eigenvalues --- 0.24541 0.24642 0.24889 0.24987 0.25000 Eigenvalues --- 0.25264 0.25449 0.25871 0.26437 0.27564 Eigenvalues --- 0.27920 0.28824 0.29746 0.31325 0.32077 Eigenvalues --- 0.32700 0.33651 0.34215 0.34434 0.34456 Eigenvalues --- 0.34492 0.34617 0.34890 0.35089 0.35342 Eigenvalues --- 0.35363 0.35388 0.35457 0.35519 0.35528 Eigenvalues --- 0.35595 0.35896 0.35919 0.36021 0.36407 Eigenvalues --- 0.36865 0.40982 0.41597 0.42319 0.42743 Eigenvalues --- 0.43054 0.44674 0.44854 0.45285 0.46076 Eigenvalues --- 0.46515 0.46563 0.47188 0.47447 0.47621 Eigenvalues --- 0.48901 0.49173 0.49581 0.50037 0.52220 Eigenvalues --- 0.52786 0.53818 0.55158 0.56386 0.60496 Eigenvalues --- 0.64692 0.66297 1.26025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.23709597D-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: 0.39278 0.60722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 -0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 -0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 -0.00000 0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12132 0.00000 -0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 -0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 0.00000 2.07401 A47 2.20714 -0.00000 -0.00000 0.00000 -0.00000 2.20713 A48 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 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2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 -0.00000 0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 -0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 -0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 -0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 -0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 -0.00000 -0.00000 -0.00000 3.12568 D5 -2.84976 -0.00000 0.00000 0.00000 0.00001 -2.84975 D6 -0.76545 0.00000 0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.969572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645149 2.625602 2 9 0 -3.560379 -0.997012 1.758472 3 9 0 -6.956543 -0.901352 -1.468927 4 8 0 -0.770053 0.266319 -1.211794 5 7 0 -2.127405 1.985371 0.758425 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847147 2.694281 -0.356591 8 7 0 -3.715113 3.485906 0.629572 9 7 0 8.604793 0.948126 -1.738047 10 6 0 -1.495738 -0.219749 -0.106958 11 6 0 -0.874994 -1.587791 0.300830 12 6 0 -1.371142 0.792302 1.060030 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802833 -2.540071 -0.894117 15 6 0 0.486433 -1.413604 0.912338 16 6 0 -3.933700 -0.792071 0.472937 17 6 0 -3.419123 -0.218012 -1.772633 18 6 0 2.652040 -0.969282 1.079841 19 6 0 -5.274921 -0.960541 0.168022 20 6 0 -4.754767 -0.376500 -2.130775 21 6 0 -3.248260 2.459383 1.322237 22 6 0 2.407036 -1.242441 2.403199 23 6 0 -5.662753 -0.745291 -1.148029 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827838 3.582709 -0.387842 26 6 0 5.135991 -0.650152 1.222194 27 6 0 3.975493 -0.100824 -0.826433 28 6 0 6.337636 -0.258620 0.653759 29 6 0 5.172000 0.291892 -1.406224 30 6 0 6.360792 0.216249 -0.666390 31 6 0 7.597632 0.619495 -1.257408 32 1 0 -1.535690 -2.012695 1.063690 33 1 0 -0.318975 1.059879 1.182446 34 1 0 -1.749370 0.384434 1.996074 35 1 0 -0.130772 -2.138366 -1.653798 36 1 0 -1.793461 -2.675399 -1.336223 37 1 0 -0.427961 -3.516453 -0.576254 38 1 0 -0.979129 1.217307 -1.286387 39 1 0 -2.687002 0.064188 -2.521126 40 1 0 -5.989051 -1.246839 0.931400 41 1 0 -5.092938 -0.218778 -3.149154 42 1 0 -3.672745 2.036734 2.221829 43 1 0 3.089898 -1.218589 3.241061 44 1 0 -2.894413 4.325744 -1.170375 45 1 0 5.135251 -1.030823 2.238658 46 1 0 3.048565 -0.045076 -1.387211 47 1 0 7.260734 -0.322618 1.220839 48 1 0 5.194268 0.659050 -2.427343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550905 4.266662 6.300971 0.000000 5 N 4.998594 3.456605 6.051020 2.946067 0.000000 6 N 2.562269 5.329824 8.685254 3.058427 4.811618 7 N 5.874088 4.586317 6.346007 2.790431 1.350688 8 N 7.092975 4.625464 5.844536 4.736006 2.188384 9 N 9.346484 12.806272 15.673167 9.414327 11.067445 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594513 2.912426 6.360880 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826811 14 C 3.952456 4.125690 6.394056 2.824503 4.996500 15 C 1.749860 4.155259 7.831393 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249436 9.941111 4.299886 5.628177 19 C 6.549092 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563874 21 C 5.881057 3.497769 5.730314 4.168015 1.341226 22 C 1.713114 6.007158 10.138358 5.043651 5.803896 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616400 11.075404 5.078021 6.588531 25 C 7.018641 5.110492 6.190457 3.988962 2.087109 26 C 4.704941 8.719791 12.390909 6.453338 7.740671 27 C 4.966001 8.017122 10.980121 4.775301 6.641487 28 C 6.079131 9.986807 13.477912 7.367163 8.758047 29 C 6.285008 9.377154 12.187261 5.945289 7.799673 30 C 6.760637 10.285018 13.388223 7.151848 8.786887 31 C 8.185519 11.670897 14.634949 8.375259 10.025246 32 H 2.798282 2.369324 6.085629 3.310276 4.053128 33 H 3.249195 3.881921 7.411715 2.562342 2.075272 34 H 3.285824 2.290110 6.385462 3.356103 2.058564 35 H 4.398226 4.970762 6.939419 2.527164 5.177893 36 H 4.823023 3.939050 5.460976 3.117138 5.120727 37 H 3.893254 4.648717 7.089288 3.851013 5.910969 38 H 5.148877 4.564782 6.344408 0.976553 2.467736 39 H 6.424231 4.494874 4.502040 2.330215 3.841816 40 H 6.966786 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377903 42 H 5.774131 3.070984 5.747813 4.832159 2.128911 43 H 2.450279 6.817136 11.100252 6.077177 6.606746 44 H 7.961954 6.111742 6.626656 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961380 8.002168 46 H 4.890283 7.381032 10.042015 3.835307 5.959626 47 H 6.784024 10.855429 14.481047 8.411783 9.678729 48 H 7.108606 9.844157 12.288027 6.099584 8.094142 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976976 2.255767 0.000000 9 N 7.602105 10.686465 12.799455 0.000000 10 C 3.187324 2.945738 4.381778 10.297821 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560154 2.418867 3.596525 10.362085 1.549720 13 C 4.629036 3.311613 4.122960 11.725935 1.531752 14 C 3.005542 5.364510 6.864066 10.068921 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146863 4.286421 12.850313 2.570504 17 C 5.439020 3.599685 4.424614 12.080382 2.544383 18 C 1.375573 5.977266 7.784091 6.859462 4.378853 19 C 6.829906 5.038112 4.734651 14.139398 3.860908 20 C 6.781399 4.586031 4.859895 13.430812 3.839489 21 C 6.055164 2.199263 1.323437 12.334671 3.505949 22 C 2.314530 6.419679 7.936229 7.769214 4.751676 23 C 7.359308 5.197680 4.985598 14.379800 4.327128 24 C 2.448262 6.698659 8.664228 5.391957 5.478785 25 C 6.425586 1.323645 1.353425 11.809705 4.038820 26 C 3.733888 7.902026 9.787759 4.832195 6.777295 27 C 2.826347 6.475839 8.609878 4.833400 5.519616 28 C 4.869044 8.759629 10.727527 3.509554 7.870321 29 C 4.210436 7.492772 9.660589 3.510671 6.812387 30 C 5.062384 8.579445 10.672115 2.592225 7.888481 31 C 6.457101 9.711851 11.821811 1.163351 9.204197 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984692 2.715735 4.210111 9.390176 2.164436 34 H 4.006450 3.298482 3.917984 11.021347 2.202750 35 H 2.762026 5.289911 7.049377 9.265183 2.817258 36 H 4.038946 5.458573 6.746760 11.018852 2.762237 37 H 3.254821 6.374603 7.828948 10.142626 3.496949 38 H 3.747761 1.949212 4.037704 9.598334 1.929526 39 H 5.196232 3.508270 4.763619 11.353379 2.707017 40 H 7.574466 5.860607 5.259351 14.997470 4.724718 41 H 7.517731 5.178753 5.468259 13.819578 4.711136 42 H 6.390434 3.226984 2.153410 12.946182 3.905678 43 H 3.358199 7.254520 8.675271 7.739524 5.764978 44 H 7.139365 2.102542 2.149113 11.998429 4.873259 45 H 4.092920 8.328601 10.065731 5.636324 7.080238 46 H 2.449513 5.703880 7.891932 5.655193 4.724431 47 H 5.836261 9.723346 11.632870 3.489454 8.857168 48 H 4.844467 7.616541 9.834272 3.491472 7.135310 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391989 5.858030 4.277854 2.217055 19 C 4.446396 4.371227 2.449705 4.860311 5.826875 20 C 4.736303 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990566 5.395922 22 C 3.912919 4.496544 6.151306 4.781149 2.437350 23 C 5.072636 5.065337 2.795507 5.186957 6.519528 24 C 4.923101 5.511360 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004748 6.468802 6.134982 26 C 6.153049 6.667065 8.284596 6.581808 4.721997 27 C 5.197019 5.739593 6.963614 5.365343 4.113423 28 C 7.342567 7.790685 9.377594 7.654230 5.969709 29 C 6.558459 7.010388 8.228368 6.631810 5.498999 30 C 7.519752 7.943247 9.356026 7.678977 6.297372 31 C 8.893008 9.264950 10.649469 8.982352 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863492 4.219226 3.066959 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416605 2.705444 3.781910 3.728801 39 H 3.738428 3.884111 2.130352 3.602696 4.903391 40 H 5.164054 5.049725 3.426894 5.648169 6.477659 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707340 6.236398 5.560429 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797093 7.182649 6.979107 45 H 6.339435 6.859016 8.567874 6.881348 4.849449 46 H 4.541339 5.120938 6.101626 4.615345 3.704769 47 H 8.284753 8.705067 10.370769 8.626195 6.868520 48 H 7.023329 7.435330 8.466937 6.967810 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429737 4.095834 6.828473 4.139498 4.715409 22 C 6.643318 7.240936 1.373287 8.005494 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707175 1.467794 9.227310 9.083151 25 C 4.593754 4.088122 7.273498 5.190214 4.735632 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044969 7.455828 2.477827 9.343351 8.831463 28 C 10.286769 10.054023 3.777593 11.643888 11.437173 29 C 9.360556 8.614039 3.757829 10.638844 9.975592 30 C 10.406313 9.851857 4.267277 11.724798 11.227262 31 C 11.745562 11.060550 5.696124 13.047259 12.423225 32 H 2.754880 3.848758 4.315791 3.986364 4.821224 33 H 4.123028 4.469499 3.599298 5.447252 5.719866 34 H 2.911256 4.165834 4.695150 4.192880 5.161619 35 H 4.560458 3.809873 4.072295 5.582882 4.971218 36 H 3.376478 2.978587 5.339540 4.162217 3.832177 37 H 4.562156 4.610650 4.326331 5.529888 5.567504 38 H 3.982752 2.872307 4.854441 5.031119 4.184334 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593901 7.095293 3.970988 5.093096 43 H 7.561439 8.276813 2.219177 8.915175 9.544867 44 H 5.474726 4.613432 7.991490 5.950037 5.147270 45 H 9.242329 9.483060 2.740982 10.614337 10.832015 46 H 7.264308 6.481469 2.664157 8.516880 7.845681 47 H 11.229207 11.091941 4.655976 12.595952 12.474313 48 H 9.686959 8.682648 4.627605 10.907012 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843991 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229360 7.989386 0.000000 26 C 8.942868 3.031959 11.056214 1.403336 9.161436 27 C 7.959526 3.767475 9.665120 1.403399 7.748941 28 C 9.986181 4.413396 12.144654 2.424900 9.992330 29 C 9.112810 4.950849 10.887346 2.425464 8.709994 30 C 10.065792 5.213669 12.071544 2.799734 9.789870 31 C 11.299254 6.618847 13.330882 4.228607 10.873233 32 H 4.795751 4.234697 4.850841 5.688860 5.923271 33 H 3.249441 3.771213 6.102927 4.611350 3.889071 34 H 2.646912 4.481984 5.145505 5.960027 4.132204 35 H 6.301969 4.868508 5.727065 4.860591 6.450388 36 H 5.962368 5.803518 4.328065 6.373987 6.413523 37 H 6.875244 4.699518 5.950573 5.373751 7.496200 38 H 3.673776 5.579383 5.080085 5.528065 3.133726 39 H 4.563267 7.204546 3.375758 7.307364 4.117126 40 H 4.626097 8.524112 2.163803 9.959934 5.920997 41 H 5.528899 9.387551 2.146254 9.745199 5.216017 42 H 1.080780 6.910110 4.801638 8.229421 3.148696 43 H 7.575065 1.081149 9.802908 2.946119 8.440438 44 H 3.133947 8.478235 5.777508 8.570693 1.081153 45 H 9.127137 2.741353 11.320250 2.164144 9.570474 46 H 7.298180 4.026469 8.742686 2.147550 6.977942 47 H 10.871466 5.079610 13.145596 3.409910 10.937034 48 H 9.411526 5.892237 11.021965 3.410703 8.778469 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716855 4.881114 6.806498 6.118972 6.982062 34 H 7.005530 6.401256 8.222834 7.712948 8.537665 35 H 6.182629 4.658060 7.120293 5.838394 6.975642 36 H 7.659271 6.337914 8.712956 7.571484 8.677681 37 H 6.512116 5.578487 7.609186 6.822896 7.747797 38 H 6.868412 5.147553 7.712171 6.221507 7.433771 39 H 8.701836 6.876631 9.572262 7.940956 9.237194 40 H 11.144826 10.183097 12.369352 11.506574 12.538428 41 H 11.132195 9.361912 12.046650 10.424373 11.727800 42 H 9.263502 8.506268 10.389189 9.717858 10.598483 43 H 2.930092 4.310242 4.261863 5.311682 5.293929 44 H 9.745323 8.179756 10.467788 9.021896 10.139071 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295751 3.306842 0.000000 34 H 9.899841 2.580935 1.778833 0.000000 35 H 8.215300 3.061753 4.278840 4.722917 0.000000 36 H 9.952646 2.503040 4.740264 4.524238 1.775893 37 H 9.054290 2.485512 4.903847 4.855916 1.774415 38 H 8.597619 4.033056 2.560415 3.472967 3.480695 39 H 10.376852 4.299985 4.507261 4.624587 3.483937 40 H 13.887838 4.520670 6.126478 4.665777 6.465099 41 H 12.858148 5.798294 6.571792 6.165767 5.526662 42 H 11.880028 4.722941 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587997 5.247684 5.931134 44 H 11.127752 6.856602 4.778549 5.183768 7.046710 45 H 4.583596 6.844419 5.935924 7.032767 6.641451 46 H 4.599186 5.558222 4.377715 5.886533 3.815903 47 H 2.672599 8.958690 7.704852 9.070991 8.136021 48 H 2.673289 8.038524 6.602051 8.237484 6.064648 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115726 4.659055 2.402310 0.000000 40 H 4.978541 6.192729 6.007488 4.954014 0.000000 41 H 4.495358 6.265500 4.738741 2.502602 4.302423 42 H 6.196422 7.013971 4.498290 5.230511 4.220466 43 H 6.849892 5.676918 6.556551 8.259594 9.368172 44 H 7.089119 8.242356 3.652965 4.475311 6.711776 45 H 7.968153 6.712035 7.407137 9.221835 11.202932 46 H 5.510573 4.979392 4.222096 5.847601 9.407374 47 H 9.698072 8.517403 8.749451 10.635289 13.285133 48 H 7.819044 7.243674 6.302718 7.904244 11.831322 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422340 4.165623 9.274285 0.000000 45 H 11.588951 9.326896 2.285506 10.236690 0.000000 46 H 8.331788 7.907915 4.774908 7.380384 4.298010 47 H 13.104230 11.229848 4.720162 11.421566 2.460729 48 H 10.349792 10.106272 6.331248 8.969468 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574252646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031285615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2813 2472. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000913 -0.000001407 -0.000001088 2 9 0.000000622 -0.000000868 0.000000849 3 9 -0.000000486 0.000000917 0.000001971 4 8 -0.000000412 0.000000639 0.000000455 5 7 0.000000180 -0.000000250 0.000001807 6 7 -0.000000059 -0.000000215 -0.000001134 7 7 -0.000000016 0.000000280 0.000002034 8 7 0.000000225 -0.000000326 0.000003304 9 7 -0.000000611 0.000000667 -0.000002435 10 6 -0.000000029 0.000000080 0.000000402 11 6 0.000000066 -0.000000168 -0.000000514 12 6 0.000000425 -0.000000575 0.000000920 13 6 -0.000000130 0.000000314 0.000000787 14 6 -0.000000355 0.000000487 -0.000001028 15 6 0.000000398 -0.000000451 -0.000000911 16 6 0.000000121 -0.000000143 0.000000830 17 6 -0.000000618 0.000000987 0.000001113 18 6 0.000000265 -0.000000666 -0.000001431 19 6 0.000000010 0.000000014 0.000001341 20 6 -0.000000706 0.000001208 0.000001508 21 6 0.000000515 -0.000000691 0.000002495 22 6 0.000000764 -0.000001340 -0.000001305 23 6 -0.000000421 0.000000717 0.000001576 24 6 0.000000268 -0.000000358 -0.000001596 25 6 0.000000134 0.000000185 0.000002722 26 6 0.000000519 -0.000000756 -0.000002035 27 6 -0.000000306 0.000000341 -0.000001519 28 6 0.000000197 -0.000000463 -0.000002390 29 6 -0.000000320 0.000000593 -0.000001582 30 6 -0.000000170 0.000000192 -0.000002079 31 6 -0.000000472 0.000000449 -0.000002250 32 1 0.000000333 -0.000000539 -0.000000489 33 1 0.000000440 -0.000000622 0.000000689 34 1 0.000000712 -0.000001007 0.000000832 35 1 -0.000000621 0.000000844 -0.000001035 36 1 -0.000000505 0.000000727 -0.000000746 37 1 -0.000000274 0.000000300 -0.000001662 38 1 -0.000000403 0.000000671 0.000000996 39 1 -0.000000874 0.000001361 0.000001005 40 1 0.000000307 -0.000000362 0.000001447 41 1 -0.000001084 0.000001749 0.000001675 42 1 0.000000846 -0.000001057 0.000002300 43 1 0.000001113 -0.000001775 -0.000001676 44 1 -0.000000307 0.000000696 0.000003264 45 1 0.000000741 -0.000001282 -0.000002293 46 1 -0.000000503 0.000000614 -0.000001057 47 1 0.000000404 -0.000000809 -0.000002641 48 1 -0.000000834 0.000001099 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001110 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 0.000000039 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= -4.91D-11 DEPred=-3.97D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00254 0.00363 0.00378 0.00593 Eigenvalues --- 0.00744 0.01020 0.01305 0.01418 0.01515 Eigenvalues --- 0.01813 0.01882 0.01905 0.02044 0.02060 Eigenvalues --- 0.02122 0.02128 0.02142 0.02164 0.02169 Eigenvalues --- 0.02180 0.02196 0.02198 0.02206 0.02222 Eigenvalues --- 0.02243 0.02247 0.02255 0.02269 0.02343 Eigenvalues --- 0.02446 0.02486 0.02513 0.02791 0.04037 Eigenvalues --- 0.04850 0.05117 0.05229 0.05631 0.05657 Eigenvalues --- 0.05688 0.05773 0.06152 0.06656 0.06718 Eigenvalues --- 0.07862 0.08029 0.08456 0.09163 0.12680 Eigenvalues --- 0.14517 0.15351 0.15751 0.15946 0.15993 Eigenvalues --- 0.16000 0.16004 0.16004 0.16005 0.16009 Eigenvalues --- 0.16038 0.16100 0.16215 0.16465 0.17050 Eigenvalues --- 0.17433 0.19563 0.20550 0.21816 0.22165 Eigenvalues --- 0.22624 0.22764 0.23310 0.23911 0.23992 Eigenvalues --- 0.24588 0.24635 0.24914 0.24983 0.25002 Eigenvalues --- 0.25259 0.25458 0.25875 0.26532 0.27562 Eigenvalues --- 0.27944 0.28847 0.29763 0.31336 0.32111 Eigenvalues --- 0.32734 0.33701 0.34205 0.34446 0.34454 Eigenvalues --- 0.34509 0.34616 0.34890 0.35142 0.35343 Eigenvalues --- 0.35356 0.35391 0.35458 0.35516 0.35529 Eigenvalues --- 0.35595 0.35895 0.35914 0.36015 0.36416 Eigenvalues --- 0.36858 0.41119 0.41585 0.42339 0.42768 Eigenvalues --- 0.43103 0.44697 0.44901 0.45286 0.46094 Eigenvalues --- 0.46528 0.46762 0.47275 0.47488 0.47579 Eigenvalues --- 0.49130 0.49202 0.49568 0.50068 0.52237 Eigenvalues --- 0.52686 0.53886 0.55107 0.56406 0.60744 Eigenvalues --- 0.64783 0.66343 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.81452629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65706 0.34294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.800780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645141 2.625602 2 9 0 -3.560381 -0.997018 1.758468 3 9 0 -6.956540 -0.901354 -1.468937 4 8 0 -0.770052 0.266327 -1.211788 5 7 0 -2.127412 1.985370 0.758434 6 7 0 1.553463 -1.072888 0.258504 7 7 0 -1.847154 2.694285 -0.356579 8 7 0 -3.715125 3.485901 0.629583 9 7 0 8.604798 0.948107 -1.738055 10 6 0 -1.495739 -0.219745 -0.106955 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371147 0.792303 1.060036 13 6 0 -2.971508 -0.418699 -0.465823 14 6 0 -0.802830 -2.540064 -0.894120 15 6 0 0.486434 -1.413600 0.912338 16 6 0 -3.933701 -0.792074 0.472933 17 6 0 -3.419120 -0.218006 -1.772634 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274920 -0.960545 0.168016 20 6 0 -4.754763 -0.376496 -2.130779 21 6 0 -3.248270 2.459377 1.322245 22 6 0 2.407036 -1.242434 2.403199 23 6 0 -5.662750 -0.745291 -1.148035 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827847 3.582710 -0.387829 26 6 0 5.135991 -0.650135 1.222199 27 6 0 3.975498 -0.100845 -0.826442 28 6 0 6.337637 -0.258607 0.653762 29 6 0 5.172007 0.291866 -1.406234 30 6 0 6.360796 0.216240 -0.666395 31 6 0 7.597636 0.619480 -1.257415 32 1 0 -1.535688 -2.012694 1.063689 33 1 0 -0.318980 1.059881 1.182454 34 1 0 -1.749374 0.384431 1.996078 35 1 0 -0.130770 -2.138356 -1.653801 36 1 0 -1.793458 -2.675393 -1.336227 37 1 0 -0.427956 -3.516447 -0.576259 38 1 0 -0.979131 1.217315 -1.286380 39 1 0 -2.686999 0.064197 -2.521125 40 1 0 -5.989051 -1.246847 0.931391 41 1 0 -5.092933 -0.218772 -3.149158 42 1 0 -3.672755 2.036724 2.221835 43 1 0 3.089898 -1.218582 3.241061 44 1 0 -2.894423 4.325748 -1.170360 45 1 0 5.135248 -1.030787 2.238670 46 1 0 3.048572 -0.045110 -1.387225 47 1 0 7.260732 -0.322591 1.220847 48 1 0 5.194277 0.659007 -2.427360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550901 4.266661 6.300971 0.000000 5 N 4.998588 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811623 7 N 5.874082 4.586315 6.346005 2.790431 1.350688 8 N 7.092969 4.625461 5.844532 4.736006 2.188384 9 N 9.346484 12.806279 15.673167 9.414330 11.067462 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594508 2.912426 6.360880 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952458 4.125688 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230562 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249440 9.941112 4.299884 5.628181 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563873 21 C 5.881052 3.497766 5.730312 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043648 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616404 11.075405 5.078021 6.588540 25 C 7.018634 5.110490 6.190454 3.988963 2.087109 26 C 4.704941 8.719793 12.390908 6.453335 7.740671 27 C 4.966001 8.017130 10.980122 4.775307 6.641509 28 C 6.079131 9.986811 13.477911 7.367162 8.758050 29 C 6.285009 9.377162 12.187262 5.945295 7.799697 30 C 6.760638 10.285024 13.388223 7.151850 8.786901 31 C 8.185519 11.670903 14.634949 8.375262 10.025262 32 H 2.798283 2.369325 6.085631 3.310276 4.053127 33 H 3.249188 3.881921 7.411715 2.562341 2.075272 34 H 3.285819 2.290110 6.385463 3.356103 2.058563 35 H 4.398229 4.970761 6.939415 2.527164 5.177893 36 H 4.823025 3.939048 5.460974 3.117140 5.120727 37 H 3.893259 4.648716 7.089287 3.851014 5.910969 38 H 5.148871 4.564781 6.344407 0.976553 2.467737 39 H 6.424229 4.494874 4.502040 2.330215 3.841816 40 H 6.966788 2.577772 2.610933 5.841307 5.038789 41 H 8.342800 5.199921 2.600403 4.761934 5.377902 42 H 5.774126 3.070981 5.747811 4.832158 2.128911 43 H 2.450279 6.817139 11.100253 6.077173 6.606744 44 H 7.961948 6.111740 6.626653 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961375 8.002159 46 H 4.890284 7.381042 10.042017 3.835318 5.959658 47 H 6.784024 10.855431 14.481047 8.411779 9.678727 48 H 7.108607 9.844166 12.288028 6.099593 8.094174 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602104 10.686483 12.799477 0.000000 10 C 3.187326 2.945738 4.381777 10.297826 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560159 2.418867 3.596525 10.362097 1.549720 13 C 4.629037 3.311612 4.122958 11.725937 1.531752 14 C 3.005540 5.364510 6.864065 10.068915 2.546298 15 C 1.296971 4.891881 6.460507 8.860591 2.528489 16 C 5.498528 4.146862 4.286418 12.850317 2.570504 17 C 5.439020 3.599684 4.424612 12.080382 2.544383 18 C 1.375573 5.977269 7.784096 6.859462 4.378854 19 C 6.829907 5.038111 4.734647 14.139400 3.860908 20 C 6.781398 4.586030 4.859892 13.430811 3.839489 21 C 6.055170 2.199263 1.323437 12.334691 3.505948 22 C 2.314530 6.419678 7.936228 7.769215 4.751675 23 C 7.359308 5.197678 4.985595 14.379801 4.327128 24 C 2.448262 6.698667 8.664238 5.391957 5.478787 25 C 6.425591 1.323645 1.353426 11.809726 4.038820 26 C 3.733889 7.902024 9.787759 4.832195 6.777294 27 C 2.826345 6.475863 8.609903 4.833400 5.519623 28 C 4.869044 8.759632 10.727532 3.509554 7.870322 29 C 4.210435 7.492797 9.660617 3.510671 6.812393 30 C 5.062384 8.579460 10.672133 2.592225 7.888485 31 C 6.457100 9.711868 11.821831 1.163351 9.204202 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984699 2.715735 4.210112 9.390191 2.164436 34 H 4.006455 3.298482 3.917984 11.021360 2.202750 35 H 2.762024 5.289913 7.049376 9.265177 2.817258 36 H 4.038945 5.458574 6.746758 11.018846 2.762237 37 H 3.254817 6.374603 7.828947 10.142616 3.496949 38 H 3.747763 1.949213 4.037705 9.598342 1.929525 39 H 5.196231 3.508270 4.763618 11.353377 2.707017 40 H 7.574468 5.860606 5.259347 14.997473 4.724718 41 H 7.517730 5.178752 5.468257 13.819575 4.711136 42 H 6.390439 3.226984 2.153410 12.946201 3.905677 43 H 3.358199 7.254517 8.675270 7.739526 5.764976 44 H 7.139371 2.102542 2.149113 11.998451 4.873259 45 H 4.092922 8.328590 10.065721 5.636323 7.080235 46 H 2.449510 5.703915 7.891967 5.655193 4.724442 47 H 5.836263 9.723343 11.632869 3.489454 8.857167 48 H 4.844465 7.616576 9.834310 3.491472 7.135320 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556422 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391992 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736303 4.795440 2.440053 4.672058 6.148683 21 C 4.801591 2.524179 3.399575 5.990564 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186956 6.519528 24 C 4.923101 5.511367 6.978102 5.317747 3.577390 25 C 5.569735 3.464775 4.004747 6.468802 6.134983 26 C 6.153050 6.667065 8.284595 6.581811 4.721998 27 C 5.197018 5.739610 6.963618 5.365333 4.113423 28 C 7.342567 7.790687 9.377595 7.654231 5.969710 29 C 6.558457 7.010405 8.228373 6.631800 5.498998 30 C 7.519752 7.943258 9.356029 7.678972 6.297372 31 C 8.893008 9.264962 10.649472 8.982346 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066961 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738428 3.884111 2.130352 3.602696 4.903390 40 H 5.164054 5.049725 3.426894 5.648167 6.477661 41 H 5.618509 5.708877 3.426470 5.373879 7.003763 42 H 4.965363 2.862824 3.707338 6.236396 5.560429 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339437 6.859009 8.567872 6.881356 4.849451 46 H 4.541336 5.120963 6.101633 4.615328 3.704767 47 H 8.284755 8.705066 10.370768 8.626199 6.868521 48 H 7.023327 7.435353 8.466943 6.967795 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749816 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429734 4.095833 6.828477 4.139496 4.715408 22 C 6.643319 7.240934 1.373287 8.005496 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875237 7.707174 1.467795 9.227312 9.083150 25 C 4.593752 4.088121 7.273502 5.190212 4.735630 26 C 9.101695 9.074452 2.508410 10.468750 10.447217 27 C 8.044974 7.455829 2.477827 9.343355 8.831463 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360561 8.614040 3.757829 10.638848 9.975592 30 C 10.406316 9.851857 4.267277 11.724801 11.227262 31 C 11.745566 11.060550 5.696124 13.047262 12.423224 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123029 4.469498 3.599303 5.447252 5.719866 34 H 2.911256 4.165834 4.695155 4.192880 5.161620 35 H 4.560456 3.809871 4.072294 5.582879 4.971215 36 H 3.376476 2.978586 5.339539 4.162214 3.832175 37 H 4.562155 4.610649 4.326329 5.529886 5.567503 38 H 3.982752 2.872306 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335992 4.593900 7.095297 3.970985 5.093095 43 H 7.561440 8.276811 2.219177 8.915177 9.544867 44 H 5.474724 4.613431 7.991493 5.950034 5.147268 45 H 9.242329 9.483058 2.740983 10.614337 10.832013 46 H 7.264315 6.481472 2.664157 8.516885 7.845682 47 H 11.229208 11.091939 4.655976 12.595952 12.474310 48 H 9.686966 8.682651 4.627605 10.907016 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844000 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229358 7.989395 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161435 27 C 7.959549 3.767476 9.665121 1.403399 7.748966 28 C 9.986186 4.413396 12.144654 2.424900 9.992333 29 C 9.112835 4.950851 10.887347 2.425464 8.710021 30 C 10.065808 5.213670 12.071544 2.799734 9.789887 31 C 11.299272 6.618848 13.330882 4.228607 10.873253 32 H 4.795749 4.234697 4.850843 5.688860 5.923270 33 H 3.249442 3.771211 6.102927 4.611358 3.889071 34 H 2.646911 4.481984 5.145506 5.960034 4.132204 35 H 6.301968 4.868509 5.727062 4.860589 6.450389 36 H 5.962366 5.803519 4.328063 6.373984 6.413523 37 H 6.875243 4.699520 5.950572 5.373746 7.496200 38 H 3.673776 5.579380 5.080084 5.528068 3.133726 39 H 4.563267 7.204543 3.375758 7.307362 4.117126 40 H 4.626094 8.524114 2.163803 9.959937 5.920994 41 H 5.528897 9.387550 2.146254 9.745198 5.216015 42 H 1.080780 6.910111 4.801636 8.229430 3.148696 43 H 7.575065 1.081149 9.802909 2.946120 8.440436 44 H 3.133947 8.478233 5.777506 8.570702 1.081153 45 H 9.127127 2.741351 11.320250 2.164144 9.570462 46 H 7.298212 4.026470 8.742689 2.147550 6.977978 47 H 10.871465 5.079609 13.145595 3.409910 10.937031 48 H 9.411560 5.892239 11.021967 3.410703 8.778508 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811240 6.131960 8.076763 7.510305 8.385451 33 H 5.716855 4.881136 6.806502 6.118994 6.982075 34 H 7.005531 6.401272 8.222838 7.712964 8.537676 35 H 6.182632 4.658048 7.120294 5.838383 6.975637 36 H 7.659274 6.337905 8.712957 7.571475 8.677677 37 H 6.512119 5.578471 7.609186 6.822880 7.747789 38 H 6.868409 5.147566 7.712171 6.221520 7.433778 39 H 8.701834 6.876631 9.572260 7.940956 9.237193 40 H 11.144828 10.183101 12.369355 11.506579 12.538432 41 H 11.132193 9.361910 12.046647 10.424372 11.727798 42 H 9.263503 8.506290 10.389194 9.717882 10.598499 43 H 2.930091 4.310244 4.261863 5.311684 5.293931 44 H 9.745321 8.179781 10.467791 9.021925 10.139088 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295765 3.306842 0.000000 34 H 9.899852 2.580934 1.778833 0.000000 35 H 8.215294 3.061753 4.278842 4.722918 0.000000 36 H 9.952641 2.503040 4.740265 4.524237 1.775893 37 H 9.054281 2.485512 4.903848 4.855915 1.774415 38 H 8.597626 4.033055 2.560415 3.472967 3.480696 39 H 10.376850 4.299986 4.507261 4.624588 3.483935 40 H 13.887841 4.520672 6.126479 4.665778 6.465096 41 H 12.858145 5.798295 6.571792 6.165768 5.526659 42 H 11.880046 4.722938 3.644495 2.545669 6.708018 43 H 6.628308 5.173742 4.587995 5.247684 5.931135 44 H 11.127772 6.856601 4.778549 5.183768 7.046711 45 H 4.583595 6.844422 5.935915 7.032761 6.641459 46 H 4.599186 5.558219 4.377746 5.886556 3.815883 47 H 2.672599 8.958691 7.704851 9.070991 8.136025 48 H 2.673288 8.038521 6.602079 8.237505 6.064632 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659055 2.402309 0.000000 40 H 4.978537 6.192727 6.007487 4.954014 0.000000 41 H 4.495358 6.265499 4.738740 2.502602 4.302423 42 H 6.196418 7.013969 4.498290 5.230511 4.220463 43 H 6.849893 5.676919 6.556547 8.259591 9.368174 44 H 7.089119 8.242356 3.652966 4.475311 6.711772 45 H 7.968161 6.712047 7.407130 9.221832 11.202933 46 H 5.510558 4.979367 4.222118 5.847602 9.407380 47 H 9.698075 8.517407 8.749448 10.635286 13.285134 48 H 7.819030 7.243652 6.302737 7.904245 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430400 7.574253 0.000000 44 H 5.422338 4.165623 9.274283 0.000000 45 H 11.588949 9.326888 2.285501 10.236678 0.000000 46 H 8.331787 7.907944 4.774911 7.380422 4.298010 47 H 13.104227 11.229848 4.720161 11.421563 2.460728 48 H 10.349791 10.106303 6.331252 8.969510 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572987405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030020322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1610 978. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000890 -0.000001493 -0.000001119 2 9 0.000000587 -0.000000842 0.000000704 3 9 -0.000000552 0.000000912 0.000001950 4 8 -0.000000411 0.000000666 0.000000397 5 7 0.000000309 -0.000000364 0.000001731 6 7 0.000000094 -0.000000223 -0.000001058 7 7 0.000000011 0.000000253 0.000002178 8 7 0.000000333 -0.000000114 0.000003171 9 7 -0.000000564 0.000000693 -0.000002457 10 6 -0.000000053 0.000000074 0.000000473 11 6 0.000000078 -0.000000136 -0.000000492 12 6 0.000000380 -0.000000497 0.000000909 13 6 -0.000000176 0.000000290 0.000000821 14 6 -0.000000356 0.000000469 -0.000001019 15 6 0.000000264 -0.000000443 -0.000000866 16 6 0.000000187 -0.000000176 0.000001002 17 6 -0.000000603 0.000000992 0.000001102 18 6 0.000000400 -0.000000677 -0.000001405 19 6 0.000000042 0.000000022 0.000001354 20 6 -0.000000739 0.000001209 0.000001465 21 6 0.000000574 -0.000000718 0.000002414 22 6 0.000000803 -0.000001246 -0.000001459 23 6 -0.000000372 0.000000724 0.000001591 24 6 0.000000151 -0.000000373 -0.000001643 25 6 -0.000000112 0.000000124 0.000002786 26 6 0.000000393 -0.000000779 -0.000002082 27 6 -0.000000302 0.000000314 -0.000001385 28 6 0.000000223 -0.000000537 -0.000002222 29 6 -0.000000539 0.000000599 -0.000001631 30 6 -0.000000227 0.000000185 -0.000002067 31 6 -0.000000322 0.000000490 -0.000002324 32 1 0.000000334 -0.000000536 -0.000000501 33 1 0.000000421 -0.000000623 0.000000685 34 1 0.000000713 -0.000001020 0.000000822 35 1 -0.000000609 0.000000851 -0.000001048 36 1 -0.000000511 0.000000728 -0.000000745 37 1 -0.000000271 0.000000299 -0.000001663 38 1 -0.000000382 0.000000673 0.000000993 39 1 -0.000000859 0.000001359 0.000000991 40 1 0.000000304 -0.000000360 0.000001450 41 1 -0.000001087 0.000001747 0.000001669 42 1 0.000000806 -0.000001082 0.000002373 43 1 0.000001104 -0.000001763 -0.000001684 44 1 -0.000000292 0.000000674 0.000003279 45 1 0.000000763 -0.000001302 -0.000002298 46 1 -0.000000455 0.000000641 -0.000001049 47 1 0.000000443 -0.000000824 -0.000002649 48 1 -0.000000811 0.000001139 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000018 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -2.09D-11 DEPred=-8.80D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00272 0.00359 0.00380 0.00581 Eigenvalues --- 0.00750 0.01015 0.01237 0.01416 0.01515 Eigenvalues --- 0.01815 0.01883 0.01898 0.02044 0.02059 Eigenvalues --- 0.02122 0.02127 0.02140 0.02165 0.02169 Eigenvalues --- 0.02179 0.02195 0.02198 0.02207 0.02222 Eigenvalues --- 0.02243 0.02247 0.02255 0.02268 0.02314 Eigenvalues --- 0.02436 0.02489 0.02511 0.02789 0.04038 Eigenvalues --- 0.04852 0.05123 0.05223 0.05616 0.05656 Eigenvalues --- 0.05688 0.05769 0.06120 0.06643 0.06719 Eigenvalues --- 0.07808 0.08029 0.08450 0.09162 0.12691 Eigenvalues --- 0.14369 0.15272 0.15707 0.15943 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16042 0.16102 0.16224 0.16452 0.17076 Eigenvalues --- 0.17355 0.19616 0.20588 0.21735 0.22171 Eigenvalues --- 0.22631 0.22755 0.23283 0.23906 0.23996 Eigenvalues --- 0.24574 0.24646 0.24901 0.24982 0.24997 Eigenvalues --- 0.25272 0.25445 0.25875 0.26511 0.27543 Eigenvalues --- 0.27944 0.28841 0.29760 0.31363 0.32078 Eigenvalues --- 0.32716 0.33643 0.34212 0.34424 0.34453 Eigenvalues --- 0.34495 0.34620 0.34894 0.35097 0.35343 Eigenvalues --- 0.35358 0.35389 0.35459 0.35520 0.35534 Eigenvalues --- 0.35598 0.35896 0.35917 0.36030 0.36424 Eigenvalues --- 0.36870 0.41088 0.41626 0.42327 0.42773 Eigenvalues --- 0.43208 0.44663 0.44823 0.45291 0.46012 Eigenvalues --- 0.46505 0.46565 0.47141 0.47457 0.47596 Eigenvalues --- 0.48898 0.49213 0.49584 0.50055 0.52240 Eigenvalues --- 0.52692 0.53806 0.55129 0.56453 0.60505 Eigenvalues --- 0.64617 0.66328 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.69946919D-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= 1.64190464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20713 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13932 D30 -0.92907 0.00000 0.00000 0.00000 0.00000 -0.92907 D31 1.22730 -0.00000 0.00000 0.00000 0.00000 1.22730 D32 -3.00568 0.00000 0.00000 0.00000 0.00000 -3.00568 D33 -2.99935 0.00000 0.00000 0.00000 0.00000 -2.99935 D34 -0.84299 -0.00000 0.00000 0.00000 0.00000 -0.84299 D35 1.20722 0.00000 0.00000 0.00000 0.00000 1.20722 D36 1.17626 0.00000 0.00000 0.00000 0.00000 1.17626 D37 -2.95056 -0.00000 0.00000 0.00000 0.00000 -2.95056 D38 -0.90035 0.00000 0.00000 0.00000 0.00000 -0.90035 D39 1.23966 -0.00000 0.00000 -0.00000 -0.00000 1.23966 D40 -0.84124 0.00000 0.00000 -0.00000 -0.00000 -0.84124 D41 -2.95101 -0.00000 0.00000 -0.00000 -0.00000 -2.95101 D42 -2.98657 -0.00000 0.00000 -0.00000 -0.00000 -2.98657 D43 1.21571 0.00000 0.00000 -0.00000 -0.00000 1.21571 D44 -0.89406 -0.00000 0.00000 -0.00000 -0.00000 -0.89406 D45 -0.88364 -0.00000 0.00000 -0.00000 -0.00000 -0.88365 D46 -2.96455 0.00000 0.00000 -0.00000 -0.00000 -2.96455 D47 1.20887 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96346 0.00000 0.00000 0.00001 0.00001 -2.96345 D90 0.18048 0.00000 0.00000 0.00001 0.00001 0.18049 D91 0.19367 0.00000 0.00000 0.00001 0.00001 0.19368 D92 -2.94558 0.00000 0.00000 0.00001 0.00001 -2.94557 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02390 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? 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=-1.353384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645149 2.625602 2 9 0 -3.560380 -0.997015 1.758471 3 9 0 -6.956542 -0.901353 -1.468930 4 8 0 -0.770053 0.266321 -1.211792 5 7 0 -2.127408 1.985371 0.758428 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847148 2.694282 -0.356587 8 7 0 -3.715116 3.485906 0.629575 9 7 0 8.604794 0.948121 -1.738049 10 6 0 -1.495739 -0.219748 -0.106957 11 6 0 -0.874993 -1.587790 0.300830 12 6 0 -1.371144 0.792302 1.060032 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802832 -2.540069 -0.894117 15 6 0 0.486434 -1.413603 0.912338 16 6 0 -3.933700 -0.792073 0.472936 17 6 0 -3.419122 -0.218010 -1.772633 18 6 0 2.652040 -0.969281 1.079841 19 6 0 -5.274921 -0.960543 0.168020 20 6 0 -4.754766 -0.376498 -2.130776 21 6 0 -3.248263 2.459382 1.322239 22 6 0 2.407036 -1.242438 2.403199 23 6 0 -5.662752 -0.745291 -1.148030 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827840 3.582709 -0.387839 26 6 0 5.135991 -0.650148 1.222195 27 6 0 3.975494 -0.100830 -0.826435 28 6 0 6.337637 -0.258617 0.653759 29 6 0 5.172002 0.291885 -1.406227 30 6 0 6.360793 0.216247 -0.666392 31 6 0 7.597633 0.619491 -1.257410 32 1 0 -1.535689 -2.012695 1.063690 33 1 0 -0.318977 1.059879 1.182449 34 1 0 -1.749372 0.384433 1.996075 35 1 0 -0.130772 -2.138363 -1.653799 36 1 0 -1.793461 -2.675397 -1.336224 37 1 0 -0.427959 -3.516451 -0.576256 38 1 0 -0.979129 1.217310 -1.286385 39 1 0 -2.687002 0.064191 -2.521125 40 1 0 -5.989051 -1.246843 0.931397 41 1 0 -5.092937 -0.218776 -3.149155 42 1 0 -3.672749 2.036733 2.221830 43 1 0 3.089898 -1.218586 3.241061 44 1 0 -2.894414 4.325745 -1.170372 45 1 0 5.135250 -1.030813 2.238661 46 1 0 3.048567 -0.045086 -1.387215 47 1 0 7.260733 -0.322611 1.220841 48 1 0 5.194270 0.659038 -2.427348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550905 4.266662 6.300971 0.000000 5 N 4.998594 3.456606 6.051020 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058428 4.811620 7 N 5.874087 4.586318 6.346007 2.790430 1.350688 8 N 7.092975 4.625466 5.844537 4.736006 2.188384 9 N 9.346484 12.806274 15.673167 9.414328 11.067450 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594513 2.912426 6.360879 2.408142 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952456 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985437 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249437 9.941112 4.299886 5.628179 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881058 3.497770 5.730314 4.168015 1.341226 22 C 1.713114 6.007158 10.138358 5.043650 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616401 11.075405 5.078021 6.588534 25 C 7.018640 5.110493 6.190457 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453338 7.740672 27 C 4.966001 8.017124 10.980121 4.775303 6.641493 28 C 6.079131 9.986808 13.477912 7.367163 8.758048 29 C 6.285008 9.377157 12.187261 5.945290 7.799680 30 C 6.760637 10.285020 13.388223 7.151848 8.786891 31 C 8.185519 11.670899 14.634949 8.375260 10.025250 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249194 3.881921 7.411715 2.562342 2.075271 34 H 3.285825 2.290110 6.385462 3.356103 2.058564 35 H 4.398227 4.970761 6.939417 2.527163 5.177893 36 H 4.823023 3.939049 5.460975 3.117138 5.120727 37 H 3.893255 4.648716 7.089288 3.851013 5.910969 38 H 5.148876 4.564782 6.344409 0.976553 2.467736 39 H 6.424231 4.494874 4.502041 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377902 42 H 5.774132 3.070986 5.747813 4.832159 2.128911 43 H 2.450279 6.817137 11.100252 6.077176 6.606745 44 H 7.961953 6.111743 6.626656 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961379 8.002166 46 H 4.890284 7.381035 10.042015 3.835310 5.959635 47 H 6.784024 10.855430 14.481047 8.411782 9.678729 48 H 7.108607 9.844159 12.288027 6.099586 8.094151 6 7 8 9 10 6 N 0.000000 7 N 5.112149 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686469 12.799460 0.000000 10 C 3.187325 2.945738 4.381778 10.297822 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560156 2.418867 3.596525 10.362089 1.549720 13 C 4.629036 3.311613 4.122960 11.725935 1.531752 14 C 3.005541 5.364510 6.864066 10.068919 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146864 4.286422 12.850314 2.570504 17 C 5.439020 3.599685 4.424614 12.080382 2.544383 18 C 1.375573 5.977266 7.784093 6.859462 4.378853 19 C 6.829907 5.038113 4.734652 14.139398 3.860908 20 C 6.781399 4.586031 4.859895 13.430812 3.839489 21 C 6.055166 2.199263 1.323437 12.334676 3.505949 22 C 2.314530 6.419678 7.936228 7.769215 4.751676 23 C 7.359308 5.197681 4.985599 14.379800 4.327128 24 C 2.448262 6.698661 8.664231 5.391958 5.478786 25 C 6.425587 1.323645 1.353426 11.809710 4.038820 26 C 3.733888 7.902025 9.787759 4.832195 6.777295 27 C 2.826346 6.475845 8.609885 4.833400 5.519618 28 C 4.869044 8.759629 10.727528 3.509554 7.870322 29 C 4.210436 7.492778 9.660596 3.510671 6.812389 30 C 5.062384 8.579448 10.672119 2.592225 7.888482 31 C 6.457101 9.711855 11.821816 1.163351 9.204199 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984695 2.715734 4.210111 9.390181 2.164436 34 H 4.006452 3.298482 3.917984 11.021352 2.202750 35 H 2.762025 5.289911 7.049377 9.265182 2.817257 36 H 4.038946 5.458573 6.746760 11.018850 2.762237 37 H 3.254819 6.374603 7.828948 10.142623 3.496949 38 H 3.747761 1.949212 4.037704 9.598336 1.929526 39 H 5.196232 3.508270 4.763618 11.353378 2.707017 40 H 7.574467 5.860608 5.259353 14.997471 4.724718 41 H 7.517731 5.178753 5.468259 13.819577 4.711136 42 H 6.390437 3.226984 2.153410 12.946188 3.905678 43 H 3.358199 7.254518 8.675270 7.739525 5.764977 44 H 7.139367 2.102542 2.149113 11.998434 4.873259 45 H 4.092920 8.328597 10.065728 5.636324 7.080238 46 H 2.449512 5.703889 7.891941 5.655193 4.724434 47 H 5.836262 9.723344 11.632869 3.489454 8.857168 48 H 4.844467 7.616550 9.834282 3.491472 7.135313 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485193 17 C 3.556422 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511363 6.978102 5.317748 3.577390 25 C 5.569734 3.464775 4.004748 6.468801 6.134982 26 C 6.153049 6.667066 8.284596 6.581809 4.721997 27 C 5.197019 5.739598 6.963615 5.365340 4.113423 28 C 7.342567 7.790686 9.377595 7.654230 5.969709 29 C 6.558458 7.010393 8.228370 6.631807 5.498999 30 C 7.519752 7.943251 9.356027 7.678975 6.297372 31 C 8.893008 9.264954 10.649470 8.982350 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863492 4.219226 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705445 3.781910 3.728801 39 H 3.738429 3.884110 2.130352 3.602696 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707340 6.236398 5.560430 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797093 7.182648 6.979106 45 H 6.339435 6.859015 8.567874 6.881350 4.849449 46 H 4.541338 5.120945 6.101628 4.615340 3.704768 47 H 8.284754 8.705067 10.370769 8.626196 6.868520 48 H 7.023328 7.435337 8.466938 6.967806 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429737 4.095834 6.828475 4.139499 4.715409 22 C 6.643318 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707175 1.467794 9.227310 9.083151 25 C 4.593754 4.088121 7.273499 5.190214 4.735631 26 C 9.101694 9.074453 2.508410 10.468749 10.447218 27 C 8.044970 7.455828 2.477827 9.343352 8.831463 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360558 8.614039 3.757829 10.638845 9.975592 30 C 10.406314 9.851857 4.267277 11.724799 11.227262 31 C 11.745564 11.060550 5.696124 13.047260 12.423225 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599300 5.447252 5.719866 34 H 2.911256 4.165833 4.695153 4.192879 5.161619 35 H 4.560457 3.809872 4.072294 5.582880 4.971217 36 H 3.376477 2.978587 5.339539 4.162216 3.832176 37 H 4.562156 4.610650 4.326330 5.529887 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593901 7.095295 3.970989 5.093096 43 H 7.561439 8.276812 2.219177 8.915175 9.544867 44 H 5.474727 4.613431 7.991490 5.950037 5.147269 45 H 9.242329 9.483060 2.740982 10.614337 10.832014 46 H 7.264310 6.481470 2.664157 8.516881 7.845681 47 H 11.229208 11.091941 4.655976 12.595952 12.474312 48 H 9.686961 8.682649 4.627605 10.907013 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843994 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229360 7.989388 0.000000 26 C 8.942869 3.031959 11.056214 1.403336 9.161435 27 C 7.959532 3.767475 9.665120 1.403399 7.748947 28 C 9.986183 4.413396 12.144654 2.424900 9.992331 29 C 9.112817 4.950850 10.887346 2.425464 8.710001 30 C 10.065797 5.213669 12.071544 2.799734 9.789874 31 C 11.299259 6.618848 13.330882 4.228608 10.873238 32 H 4.795751 4.234697 4.850842 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611353 3.889071 34 H 2.646912 4.481985 5.145505 5.960030 4.132204 35 H 6.301969 4.868509 5.727064 4.860590 6.450387 36 H 5.962368 5.803518 4.328064 6.373986 6.413522 37 H 6.875244 4.699519 5.950573 5.373749 7.496200 38 H 3.673776 5.579381 5.080086 5.528066 3.133725 39 H 4.563266 7.204545 3.375758 7.307363 4.117124 40 H 4.626098 8.524112 2.163803 9.959935 5.920998 41 H 5.528898 9.387551 2.146254 9.745199 5.216015 42 H 1.080780 6.910111 4.801638 8.229424 3.148696 43 H 7.575065 1.081149 9.802908 2.946120 8.440437 44 H 3.133947 8.478234 5.777508 8.570695 1.081153 45 H 9.127135 2.741352 11.320250 2.164144 9.570470 46 H 7.298189 4.026469 8.742687 2.147550 6.977951 47 H 10.871466 5.079609 13.145596 3.409910 10.937033 48 H 9.411535 5.892238 11.021965 3.410703 8.778479 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716856 4.881121 6.806500 6.118979 6.982066 34 H 7.005532 6.401261 8.222836 7.712953 8.537669 35 H 6.182630 4.658056 7.120293 5.838391 6.975641 36 H 7.659272 6.337911 8.712956 7.571482 8.677680 37 H 6.512117 5.578482 7.609186 6.822891 7.747794 38 H 6.868410 5.147556 7.712170 6.221510 7.433772 39 H 8.701836 6.876631 9.572262 7.940956 9.237193 40 H 11.144827 10.183098 12.369353 11.506575 12.538429 41 H 11.132194 9.361911 12.046649 10.424373 11.727800 42 H 9.263503 8.506275 10.389191 9.717865 10.598488 43 H 2.930092 4.310242 4.261863 5.311682 5.293930 44 H 9.745322 8.179762 10.467788 9.021903 10.139075 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295756 3.306842 0.000000 34 H 9.899845 2.580935 1.778833 0.000000 35 H 8.215298 3.061753 4.278841 4.722917 0.000000 36 H 9.952645 2.503040 4.740265 4.524237 1.775893 37 H 9.054288 2.485512 4.903848 4.855916 1.774415 38 H 8.597620 4.033056 2.560415 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624587 3.483936 40 H 13.887839 4.520670 6.126478 4.665777 6.465097 41 H 12.858147 5.798294 6.571792 6.165767 5.526661 42 H 11.880033 4.722941 3.644495 2.545670 6.708019 43 H 6.628307 5.173742 4.587996 5.247685 5.931134 44 H 11.127756 6.856602 4.778549 5.183768 7.046709 45 H 4.583596 6.844420 5.935922 7.032766 6.641453 46 H 4.599186 5.558221 4.377724 5.886540 3.815897 47 H 2.672600 8.958690 7.704853 9.070992 8.136022 48 H 2.673289 8.038523 6.602060 8.237490 6.064643 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115726 4.659055 2.402310 0.000000 40 H 4.978539 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265500 4.738741 2.502602 4.302423 42 H 6.196421 7.013971 4.498290 5.230511 4.220467 43 H 6.849892 5.676919 6.556548 8.259593 9.368172 44 H 7.089118 8.242355 3.652964 4.475310 6.711776 45 H 7.968155 6.712038 7.407134 9.221834 11.202932 46 H 5.510569 4.979384 4.222101 5.847601 9.407375 47 H 9.698073 8.517404 8.749449 10.635288 13.285133 48 H 7.819040 7.243667 6.302723 7.904244 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422338 4.165623 9.274283 0.000000 45 H 11.588951 9.326895 2.285505 10.236686 0.000000 46 H 8.331787 7.907923 4.774908 7.380394 4.298010 47 H 13.104229 11.229849 4.720162 11.421564 2.460729 48 H 10.349792 10.106281 6.331249 8.969478 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573044784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030077802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2448 947. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 2 cycles NFock= 2 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 0.000000819 -0.000001230 -0.000001078 2 9 0.000000581 -0.000000841 0.000000666 3 9 -0.000000508 0.000000915 0.000001960 4 8 -0.000000390 0.000000619 0.000000449 5 7 0.000000517 -0.000000359 0.000001691 6 7 0.000000154 -0.000000094 -0.000001049 7 7 -0.000000247 0.000000038 0.000002095 8 7 0.000000155 -0.000000289 0.000002882 9 7 -0.000000476 0.000000717 -0.000002499 10 6 -0.000000021 0.000000104 0.000000419 11 6 0.000000095 -0.000000167 -0.000000486 12 6 0.000000355 -0.000000473 0.000000920 13 6 -0.000000171 0.000000286 0.000000847 14 6 -0.000000362 0.000000451 -0.000001039 15 6 0.000000224 -0.000000667 -0.000000860 16 6 0.000000165 -0.000000178 0.000001062 17 6 -0.000000598 0.000000998 0.000001086 18 6 0.000000431 -0.000000558 -0.000001368 19 6 0.000000090 0.000000019 0.000001370 20 6 -0.000000742 0.000001215 0.000001455 21 6 0.000000602 -0.000000625 0.000002478 22 6 0.000000864 -0.000001433 -0.000001579 23 6 -0.000000437 0.000000713 0.000001575 24 6 0.000000098 -0.000000344 -0.000001659 25 6 0.000000106 0.000000450 0.000003070 26 6 0.000000340 -0.000000770 -0.000002121 27 6 -0.000000235 0.000000297 -0.000001336 28 6 0.000000262 -0.000000489 -0.000002286 29 6 -0.000000513 0.000000572 -0.000001614 30 6 -0.000000152 0.000000206 -0.000002110 31 6 -0.000000588 0.000000403 -0.000002190 32 1 0.000000336 -0.000000522 -0.000000502 33 1 0.000000451 -0.000000645 0.000000691 34 1 0.000000715 -0.000001024 0.000000836 35 1 -0.000000607 0.000000853 -0.000001053 36 1 -0.000000517 0.000000724 -0.000000754 37 1 -0.000000274 0.000000301 -0.000001658 38 1 -0.000000422 0.000000679 0.000001001 39 1 -0.000000856 0.000001372 0.000000978 40 1 0.000000293 -0.000000362 0.000001439 41 1 -0.000001082 0.000001749 0.000001671 42 1 0.000000802 -0.000001110 0.000002411 43 1 0.000001092 -0.000001799 -0.000001679 44 1 -0.000000297 0.000000653 0.000003285 45 1 0.000000773 -0.000001283 -0.000002279 46 1 -0.000000443 0.000000625 -0.000001058 47 1 0.000000420 -0.000000805 -0.000002650 48 1 -0.000000802 0.000001107 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000037 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= -1.09D-11 DEPred=-1.35D-12 R= 8.06D+00 Trust test= 8.06D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00256 0.00361 0.00380 0.00588 Eigenvalues --- 0.00743 0.01019 0.01299 0.01425 0.01515 Eigenvalues --- 0.01812 0.01891 0.01906 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02158 0.02164 0.02168 Eigenvalues --- 0.02179 0.02196 0.02198 0.02207 0.02222 Eigenvalues --- 0.02243 0.02246 0.02256 0.02268 0.02322 Eigenvalues --- 0.02439 0.02489 0.02513 0.02792 0.04041 Eigenvalues --- 0.04852 0.05105 0.05229 0.05625 0.05658 Eigenvalues --- 0.05687 0.05781 0.06155 0.06655 0.06728 Eigenvalues --- 0.07832 0.08032 0.08454 0.09160 0.12702 Eigenvalues --- 0.14454 0.15348 0.15688 0.15946 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16040 0.16101 0.16230 0.16458 0.17069 Eigenvalues --- 0.17415 0.19615 0.20558 0.21807 0.22172 Eigenvalues --- 0.22628 0.22769 0.23276 0.23908 0.24020 Eigenvalues --- 0.24591 0.24642 0.24899 0.24984 0.25003 Eigenvalues --- 0.25270 0.25468 0.25875 0.26513 0.27537 Eigenvalues --- 0.27953 0.28861 0.29771 0.31370 0.32116 Eigenvalues --- 0.32723 0.33724 0.34211 0.34428 0.34455 Eigenvalues --- 0.34482 0.34620 0.34894 0.35096 0.35342 Eigenvalues --- 0.35361 0.35393 0.35460 0.35521 0.35537 Eigenvalues --- 0.35601 0.35896 0.35925 0.36044 0.36404 Eigenvalues --- 0.36882 0.41097 0.41645 0.42319 0.42774 Eigenvalues --- 0.43180 0.44702 0.44906 0.45302 0.46126 Eigenvalues --- 0.46526 0.46642 0.47213 0.47455 0.47642 Eigenvalues --- 0.48995 0.49262 0.49577 0.50058 0.52267 Eigenvalues --- 0.52725 0.53850 0.55167 0.56411 0.60543 Eigenvalues --- 0.64581 0.66376 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.06042687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41900879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90066 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85763 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 -0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12567 0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84976 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76545 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34564 D8 3.00494 0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000059 0.000004 NO Predicted change in Energy=-2.217334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645104 2.625602 2 9 0 -3.560388 -0.997038 1.758456 3 9 0 -6.956527 -0.901361 -1.468969 4 8 0 -0.770049 0.266361 -1.211766 5 7 0 -2.127435 1.985368 0.758470 6 7 0 1.553470 -1.072882 0.258500 7 7 0 -1.847179 2.694299 -0.356533 8 7 0 -3.715171 3.485874 0.629622 9 7 0 8.604820 0.948034 -1.738082 10 6 0 -1.495740 -0.219730 -0.106945 11 6 0 -0.874987 -1.587775 0.300823 12 6 0 -1.371161 0.792303 1.060059 13 6 0 -2.971506 -0.418690 -0.465825 14 6 0 -0.802819 -2.540038 -0.894136 15 6 0 0.486439 -1.413585 0.912334 16 6 0 -3.933702 -0.792082 0.472921 17 6 0 -3.419111 -0.217984 -1.772636 18 6 0 2.652046 -0.969264 1.079838 19 6 0 -5.274918 -0.960559 0.167993 20 6 0 -4.754750 -0.376479 -2.130792 21 6 0 -3.248307 2.459350 1.322275 22 6 0 2.407036 -1.242404 2.403199 23 6 0 -5.662741 -0.745293 -1.148058 24 6 0 3.938462 -0.572860 0.494673 25 6 0 -2.827885 3.582711 -0.387781 26 6 0 5.135988 -0.650066 1.222219 27 6 0 3.975521 -0.100929 -0.826477 28 6 0 6.337637 -0.258557 0.653776 29 6 0 5.172033 0.291763 -1.406276 30 6 0 6.360811 0.216203 -0.666412 31 6 0 7.597655 0.619424 -1.257438 32 1 0 -1.535681 -2.012693 1.063678 33 1 0 -0.318996 1.059889 1.182483 34 1 0 -1.749386 0.384417 1.996097 35 1 0 -0.130761 -2.138318 -1.653813 36 1 0 -1.793447 -2.675367 -1.336244 37 1 0 -0.427939 -3.516422 -0.576285 38 1 0 -0.979139 1.217347 -1.286351 39 1 0 -2.686988 0.064233 -2.521120 40 1 0 -5.989052 -1.246875 0.931359 41 1 0 -5.092915 -0.218745 -3.149171 42 1 0 -3.672793 2.036678 2.221856 43 1 0 3.089894 -1.218549 3.241064 44 1 0 -2.894465 4.325758 -1.170302 45 1 0 5.135236 -1.030648 2.238716 46 1 0 3.048603 -0.045245 -1.387278 47 1 0 7.260723 -0.322488 1.220881 48 1 0 5.194313 0.658837 -2.427425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550880 4.266660 6.300972 0.000000 5 N 4.998559 3.456598 6.051018 2.946067 0.000000 6 N 2.562269 5.329838 8.685253 3.058431 4.811646 7 N 5.874053 4.586309 6.346001 2.790433 1.350688 8 N 7.092942 4.625444 5.844511 4.736003 2.188385 9 N 9.346486 12.806302 15.673168 9.414343 11.067526 10 C 3.817414 2.889066 5.669209 1.408382 2.451620 11 C 2.840909 3.112080 6.370908 2.395153 3.813845 12 C 3.594481 2.912425 6.360881 2.408141 1.444407 13 C 4.996161 2.372487 4.137592 2.423249 2.826808 14 C 3.952470 4.125685 6.394045 2.824507 4.996500 15 C 1.749860 4.155267 7.831393 2.985429 4.290559 16 C 5.230958 1.354241 3.594489 3.737268 3.325412 17 C 6.230553 3.618770 3.615595 2.750763 3.595787 18 C 2.537308 6.249451 9.941112 4.299878 5.628194 19 C 6.549093 2.338913 2.347543 4.868564 4.351298 20 C 7.389884 4.115561 2.358248 4.139529 4.563873 21 C 5.881024 3.497751 5.730299 4.168012 1.341226 22 C 1.713114 6.007167 10.138358 5.043631 5.803884 23 C 7.500752 3.595982 1.342096 4.996593 4.856928 24 C 3.976587 7.616419 11.075405 5.078022 6.588569 25 C 7.018606 5.110479 6.190441 3.988962 2.087109 26 C 4.704941 8.719799 12.390906 6.453324 7.740665 27 C 4.966004 8.017158 10.980126 4.775331 6.641594 28 C 6.079132 9.986820 13.477910 7.367156 8.758060 29 C 6.285011 9.377191 12.187265 5.945319 7.799786 30 C 6.760639 10.285044 13.388224 7.151859 8.786953 31 C 8.185521 11.670925 14.634949 8.375273 10.025321 32 H 2.798286 2.369327 6.085634 3.310276 4.053124 33 H 3.249156 3.881922 7.411715 2.562336 2.075272 34 H 3.285793 2.290114 6.385470 3.356102 2.058564 35 H 4.398238 4.970758 6.939403 2.527168 5.177895 36 H 4.823034 3.939040 5.460963 3.117147 5.120725 37 H 3.893280 4.648714 7.089279 3.851016 5.910968 38 H 5.148849 4.564778 6.344403 0.976553 2.467738 39 H 6.424218 4.494874 4.502040 2.330218 3.841818 40 H 6.966792 2.577773 2.610932 5.841307 5.038787 41 H 8.342794 5.199921 2.600403 4.761936 5.377903 42 H 5.774100 3.070962 5.747798 4.832153 2.128911 43 H 2.450277 6.817144 11.100252 6.077155 6.606730 44 H 7.961919 6.111729 6.626638 4.581873 3.128245 45 H 4.438190 8.708941 12.648098 6.961354 8.002117 46 H 4.890287 7.381078 10.042024 3.835363 5.959782 47 H 6.784024 10.855435 14.481043 8.411767 9.678716 48 H 7.108611 9.844202 12.288034 6.099630 8.094295 6 7 8 9 10 6 N 0.000000 7 N 5.112176 0.000000 8 N 6.977004 2.255767 0.000000 9 N 7.602103 10.686553 12.799564 0.000000 10 C 3.187335 2.945738 4.381771 10.297844 0.000000 11 C 2.482803 4.439982 5.823802 10.022684 1.556649 12 C 3.560180 2.418867 3.596525 10.362144 1.549720 13 C 4.629041 3.311609 4.122943 11.725949 1.531752 14 C 3.005531 5.364512 6.864055 10.068891 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528488 16 C 5.498534 4.146857 4.286399 12.850333 2.570503 17 C 5.439019 3.599683 4.424598 12.080385 2.544383 18 C 1.375573 5.977281 7.784113 6.859462 4.378856 19 C 6.829912 5.038106 4.734626 14.139412 3.860907 20 C 6.781397 4.586027 4.859874 13.430811 3.839489 21 C 6.055191 2.199263 1.323437 12.334767 3.505942 22 C 2.314529 6.419665 7.936222 7.769218 4.751667 23 C 7.359309 5.197675 4.985574 14.379805 4.327128 24 C 2.448262 6.698696 8.664274 5.391958 5.478795 25 C 6.425613 1.323645 1.353426 11.809809 4.038817 26 C 3.733893 7.902016 9.787757 4.832195 6.777291 27 C 2.826340 6.475954 8.610002 4.833400 5.519650 28 C 4.869047 8.759640 10.727549 3.509553 7.870324 29 C 4.210431 7.492895 9.660726 3.510672 6.812421 30 C 5.062383 8.579515 10.672201 2.592225 7.888500 31 C 6.457099 9.711932 11.821911 1.163351 9.204219 32 H 3.327823 4.926439 5.930668 10.929113 2.141651 33 H 2.984726 2.715734 4.210115 9.390245 2.164435 34 H 4.006473 3.298482 3.917984 11.021404 2.202752 35 H 2.762015 5.289917 7.049369 9.265152 2.817258 36 H 4.038938 5.458575 6.746744 11.018823 2.762238 37 H 3.254802 6.374605 7.828937 10.142577 3.496949 38 H 3.747776 1.949216 4.037703 9.598378 1.929525 39 H 5.196230 3.508271 4.763608 11.353377 2.707018 40 H 7.574474 5.860601 5.259325 14.997488 4.724718 41 H 7.517726 5.178750 5.468241 13.819569 4.711136 42 H 6.390459 3.226983 2.153411 12.946275 3.905670 43 H 3.358199 7.254500 8.675261 7.739534 5.764967 44 H 7.139392 2.102542 2.149113 11.998539 4.873256 45 H 4.092931 8.328545 10.065678 5.636322 7.080223 46 H 2.449499 5.704053 7.892106 5.655193 4.724484 47 H 5.836267 9.723329 11.632862 3.489454 8.857163 48 H 4.844459 7.616713 9.834460 3.491473 7.135357 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063783 0.000000 15 C 1.502587 2.887636 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485197 17 C 3.556421 3.638536 1.395847 3.606755 4.887929 18 C 3.664612 4.392004 5.858032 4.277850 2.217055 19 C 4.446396 4.371228 2.449705 4.860302 5.826878 20 C 4.736302 4.795442 2.440053 4.672052 6.148680 21 C 4.801586 2.524179 3.399564 5.990556 5.395925 22 C 3.912919 4.496535 6.151302 4.781154 2.437350 23 C 5.072635 5.065338 2.795507 5.186948 6.519528 24 C 4.923101 5.511391 6.978107 5.317737 3.577391 25 C 5.569732 3.464775 4.004738 6.468798 6.134983 26 C 6.153054 6.667061 8.284593 6.581821 4.722001 27 C 5.197013 5.739676 6.963636 5.365293 4.113420 28 C 7.342570 7.790695 9.377595 7.654234 5.969712 29 C 6.558452 7.010473 8.228390 6.631760 5.498996 30 C 7.519750 7.943297 9.356038 7.678953 6.297372 31 C 8.893006 9.265006 10.649483 8.982324 7.707816 32 H 1.094997 2.809819 2.634733 2.155972 2.114427 33 H 2.845448 1.092538 3.455275 4.184006 2.615297 34 H 2.743732 1.088848 2.863497 4.219226 3.066964 35 H 2.162769 4.182372 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690362 1.093214 3.441813 37 H 2.165375 4.704508 4.009722 1.093110 2.733861 38 H 3.224698 2.416606 2.705440 3.781913 3.728799 39 H 3.738428 3.884113 2.130353 3.602693 4.903386 40 H 5.164054 5.049726 3.426894 5.648160 6.477665 41 H 5.618507 5.708879 3.426470 5.373872 7.003760 42 H 4.965354 2.862822 3.707326 6.236384 5.560429 43 H 4.949911 5.357361 7.149921 5.830903 3.498428 44 H 6.419686 4.447501 4.797083 7.182645 6.979108 45 H 6.339447 6.858978 8.567864 6.881389 4.849458 46 H 4.541326 5.121060 6.101659 4.615261 3.704761 47 H 8.284759 8.705059 10.370764 8.626213 6.868524 48 H 7.023319 7.435443 8.466968 6.967738 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616027 6.749813 0.000000 19 C 1.385723 2.785943 7.979241 0.000000 20 C 2.761552 1.391879 8.094453 2.428196 0.000000 21 C 3.429719 4.095824 6.828494 4.139480 4.715397 22 C 6.643321 7.240927 1.373287 8.005498 8.520451 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875246 7.707173 1.467794 9.227318 9.083148 25 C 4.593740 4.088112 7.273515 5.190198 4.735619 26 C 9.101696 9.074446 2.508411 10.468751 10.447212 27 C 8.044994 7.455837 2.477827 9.343369 8.831467 28 C 10.286776 10.054017 3.777594 11.643892 11.437167 29 C 9.360582 8.614047 3.757830 10.638863 9.975595 30 C 10.406330 9.851859 4.267277 11.724810 11.227260 31 C 11.745581 11.060552 5.696124 13.047273 12.423224 32 H 2.754885 3.848762 4.315792 3.986368 4.821228 33 H 4.123029 4.469497 3.599318 5.447253 5.719865 34 H 2.911262 4.165839 4.695166 4.192887 5.161626 35 H 4.560450 3.809862 4.072290 5.582870 4.971203 36 H 3.376467 2.978582 5.339536 4.162203 3.832168 37 H 4.562152 4.610645 4.326323 5.529881 5.567497 38 H 3.982748 2.872302 4.854443 5.031114 4.184329 39 H 3.354378 1.084380 6.522292 3.870260 2.149936 40 H 2.154407 3.869730 8.646831 1.083833 3.414361 41 H 3.846042 2.167133 8.856196 3.403967 1.084588 42 H 3.335975 4.593890 7.095314 3.970969 5.093084 43 H 7.561441 8.276803 2.219178 8.915178 9.544861 44 H 5.474712 4.613421 7.991506 5.950020 5.147255 45 H 9.242325 9.483049 2.740985 10.614335 10.832006 46 H 7.264343 6.481486 2.664156 8.516905 7.845690 47 H 11.229208 11.091931 4.655977 12.595952 12.474303 48 H 9.686993 8.682663 4.627605 10.907036 10.007184 21 22 23 24 25 21 C 0.000000 22 C 6.845018 0.000000 23 C 4.711876 8.830620 0.000000 24 C 7.844034 2.536932 9.742249 0.000000 25 C 2.088776 7.646940 5.229345 7.989428 0.000000 26 C 8.942867 3.031956 11.056212 1.403336 9.161429 27 C 7.959639 3.767481 9.665129 1.403399 7.749064 28 C 9.986202 4.413395 12.144653 2.424900 9.992346 29 C 9.112932 4.950855 10.887355 2.425464 8.710130 30 C 10.065869 5.213672 12.071548 2.799734 9.789951 31 C 11.299342 6.618851 13.330886 4.228608 10.873328 32 H 4.795740 4.234699 4.850846 5.688860 5.923265 33 H 3.249445 3.771200 6.102927 4.611389 3.889073 34 H 2.646912 4.481978 5.145513 5.960056 4.132204 35 H 6.301963 4.868513 5.727051 4.860579 6.450387 36 H 5.962353 5.803522 4.328053 6.373976 6.413516 37 H 6.875234 4.699528 5.950566 5.373729 7.496196 38 H 3.673775 5.579366 5.080081 5.528082 3.133726 39 H 4.563261 7.204533 3.375758 7.307358 4.117120 40 H 4.626079 8.524120 2.163803 9.959947 5.920981 41 H 5.528888 9.387542 2.146254 9.745192 5.216005 42 H 1.080780 6.910107 4.801623 8.229463 3.148697 43 H 7.575056 1.081149 9.802907 2.946123 8.440422 44 H 3.133947 8.478222 5.777491 8.570735 1.081153 45 H 9.127088 2.741344 11.320246 2.164145 9.570416 46 H 7.298339 4.026476 8.742701 2.147549 6.978121 47 H 10.871459 5.079606 13.145592 3.409910 10.937019 48 H 9.411691 5.892245 11.021978 3.410703 8.778659 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451781 2.452174 1.428874 32 H 6.811244 6.131955 8.076766 7.510300 8.385449 33 H 5.716850 4.881218 6.806511 6.119076 6.982122 34 H 7.005528 6.401331 8.222845 7.713025 8.537713 35 H 6.182644 4.658003 7.120298 5.838338 6.975617 36 H 7.659284 6.337869 8.712960 7.571437 8.677659 37 H 6.512134 5.578409 7.609189 6.822818 7.747757 38 H 6.868400 5.147620 7.712171 6.221575 7.433806 39 H 8.701825 6.876635 9.572252 7.940960 9.237190 40 H 11.144833 10.183118 12.369361 11.506596 12.538444 41 H 11.132185 9.361908 12.046639 10.424368 11.727792 42 H 9.263503 8.506374 10.389210 9.717973 10.598557 43 H 2.930086 4.310254 4.261863 5.311695 5.293937 44 H 9.745314 8.179882 10.467803 9.022038 10.139155 45 H 1.085407 3.406570 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784346 0.000000 33 H 8.295817 3.306840 0.000000 34 H 9.899893 2.580932 1.778832 0.000000 35 H 8.215270 3.061754 4.278847 4.722920 0.000000 36 H 9.952620 2.503039 4.740267 4.524236 1.775893 37 H 9.054245 2.485512 4.903851 4.855915 1.774415 38 H 8.597659 4.033055 2.560415 3.472969 3.480698 39 H 10.376849 4.299989 4.507260 4.624593 3.483927 40 H 13.887855 4.520675 6.126480 4.665785 6.465088 41 H 12.858139 5.798298 6.571791 6.165774 5.526647 42 H 11.880113 4.722926 3.644498 2.545668 6.708009 43 H 6.628315 5.173743 4.587980 5.247674 5.931139 44 H 11.127852 6.856596 4.778550 5.183768 7.046710 45 H 4.583594 6.844432 5.935875 7.032730 6.641493 46 H 4.599186 5.558209 4.377867 5.886640 3.815803 47 H 2.672599 8.958696 7.704842 9.070984 8.136040 48 H 2.673289 8.038513 6.602186 8.237585 6.064567 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977287 4.818359 0.000000 39 H 3.115727 4.659052 2.402306 0.000000 40 H 4.978526 6.192722 6.007484 4.954014 0.000000 41 H 4.495352 6.265493 4.738736 2.502601 4.302423 42 H 6.196401 7.013956 4.498288 5.230504 4.220446 43 H 6.849896 5.676929 6.556531 8.259580 9.368181 44 H 7.089113 8.242353 3.652966 4.475304 6.711758 45 H 7.968192 6.712095 7.407101 9.221821 11.202933 46 H 5.510498 4.979269 4.222206 5.847613 9.407402 47 H 9.698089 8.517427 8.749436 10.635275 13.285137 48 H 7.818976 7.243564 6.302816 7.904254 11.831350 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430392 7.574247 0.000000 44 H 5.422325 4.165623 9.274267 0.000000 45 H 11.588942 9.326850 2.285482 10.236629 0.000000 46 H 8.331787 7.908060 4.774923 7.380569 4.298010 47 H 13.104217 11.229844 4.720157 11.421550 2.460727 48 H 10.349789 10.106425 6.331265 8.969671 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865572 0.0629281 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572439947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029472271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2810 2470. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 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 0.000000950 -0.000001755 -0.000001148 2 9 0.000000557 -0.000000861 0.000000789 3 9 -0.000000819 0.000000876 0.000001880 4 8 -0.000000497 0.000000625 0.000000087 5 7 -0.000000520 -0.000000155 0.000001805 6 7 -0.000000171 -0.000000460 -0.000000960 7 7 0.000000524 0.000000418 0.000001910 8 7 0.000000569 -0.000000107 0.000003394 9 7 -0.000000856 0.000000601 -0.000002321 10 6 -0.000000096 -0.000000101 0.000000781 11 6 0.000000161 -0.000000049 -0.000000635 12 6 0.000000623 -0.000000536 0.000000770 13 6 -0.000000117 0.000000390 0.000000531 14 6 -0.000000412 0.000000429 -0.000000925 15 6 0.000000542 -0.000000078 -0.000000960 16 6 0.000000287 -0.000000194 0.000001102 17 6 -0.000000616 0.000001013 0.000001111 18 6 0.000000118 -0.000000719 -0.000001441 19 6 -0.000000315 0.000000036 0.000001115 20 6 -0.000000894 0.000001126 0.000001557 21 6 0.000000773 -0.000000865 0.000002559 22 6 0.000000738 -0.000001181 -0.000001119 23 6 0.000000197 0.000000824 0.000001706 24 6 0.000000321 -0.000000459 -0.000001649 25 6 -0.000000344 -0.000000165 0.000002787 26 6 0.000000750 -0.000000698 -0.000002081 27 6 -0.000000423 0.000000395 -0.000001587 28 6 0.000000016 -0.000000553 -0.000002399 29 6 -0.000000198 0.000000627 -0.000001448 30 6 -0.000000264 0.000000151 -0.000002009 31 6 -0.000000075 0.000000602 -0.000002478 32 1 0.000000319 -0.000000586 -0.000000432 33 1 0.000000393 -0.000000520 0.000000717 34 1 0.000000584 -0.000001079 0.000000778 35 1 -0.000000602 0.000000884 -0.000001022 36 1 -0.000000519 0.000000716 -0.000000754 37 1 -0.000000266 0.000000300 -0.000001703 38 1 -0.000000290 0.000000762 0.000001034 39 1 -0.000000823 0.000001336 0.000001071 40 1 0.000000391 -0.000000363 0.000001514 41 1 -0.000001082 0.000001746 0.000001698 42 1 0.000000743 -0.000000952 0.000002237 43 1 0.000001191 -0.000001709 -0.000001709 44 1 -0.000000300 0.000000667 0.000003277 45 1 0.000000708 -0.000001360 -0.000002264 46 1 -0.000000513 0.000000665 -0.000001068 47 1 0.000000421 -0.000000843 -0.000002648 48 1 -0.000000865 0.000001161 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000094 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= -2.18D-11 DEPred=-2.22D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00275 0.00355 0.00385 0.00585 Eigenvalues --- 0.00749 0.01014 0.01245 0.01436 0.01516 Eigenvalues --- 0.01818 0.01888 0.01902 0.02045 0.02060 Eigenvalues --- 0.02122 0.02130 0.02154 0.02166 0.02172 Eigenvalues --- 0.02180 0.02197 0.02202 0.02209 0.02222 Eigenvalues --- 0.02243 0.02247 0.02256 0.02269 0.02324 Eigenvalues --- 0.02439 0.02488 0.02512 0.02788 0.04034 Eigenvalues --- 0.04853 0.05116 0.05216 0.05616 0.05656 Eigenvalues --- 0.05688 0.05785 0.06124 0.06643 0.06745 Eigenvalues --- 0.07809 0.08027 0.08450 0.09160 0.12707 Eigenvalues --- 0.14347 0.15270 0.15717 0.15943 0.15991 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16047 0.16101 0.16235 0.16458 0.17099 Eigenvalues --- 0.17382 0.19645 0.20662 0.21715 0.22160 Eigenvalues --- 0.22604 0.22754 0.23272 0.23887 0.23999 Eigenvalues --- 0.24575 0.24647 0.24903 0.24981 0.25000 Eigenvalues --- 0.25271 0.25474 0.25875 0.26505 0.27533 Eigenvalues --- 0.27975 0.28846 0.29771 0.31378 0.32085 Eigenvalues --- 0.32720 0.33685 0.34206 0.34427 0.34454 Eigenvalues --- 0.34475 0.34621 0.34898 0.35111 0.35343 Eigenvalues --- 0.35360 0.35396 0.35461 0.35520 0.35540 Eigenvalues --- 0.35607 0.35896 0.35923 0.36027 0.36434 Eigenvalues --- 0.36873 0.41117 0.41624 0.42332 0.42765 Eigenvalues --- 0.43255 0.44669 0.44873 0.45278 0.46053 Eigenvalues --- 0.46526 0.46600 0.47192 0.47460 0.47595 Eigenvalues --- 0.48950 0.49203 0.49579 0.50048 0.52276 Eigenvalues --- 0.52713 0.53808 0.55137 0.56444 0.60566 Eigenvalues --- 0.64601 0.66348 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.36456947D-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: 0.35928 0.64072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 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2.04918 R32 2.59514 0.00000 -0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65204 0.00000 -0.00000 0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.411393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645136 2.625602 2 9 0 -3.560383 -0.997027 1.758465 3 9 0 -6.956538 -0.901355 -1.468944 4 8 0 -0.770052 0.266333 -1.211784 5 7 0 -2.127417 1.985370 0.758441 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847157 2.694287 -0.356570 8 7 0 -3.715129 3.485900 0.629592 9 7 0 8.604802 0.948094 -1.738061 10 6 0 -1.495739 -0.219743 -0.106953 11 6 0 -0.874991 -1.587786 0.300828 12 6 0 -1.371151 0.792302 1.060041 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802828 -2.540060 -0.894123 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792078 0.472930 17 6 0 -3.419119 -0.218001 -1.772634 18 6 0 2.652042 -0.969276 1.079840 19 6 0 -5.274920 -0.960550 0.168010 20 6 0 -4.754761 -0.376491 -2.130781 21 6 0 -3.248275 2.459374 1.322252 22 6 0 2.407036 -1.242429 2.403199 23 6 0 -5.662749 -0.745292 -1.148040 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827851 3.582712 -0.387819 26 6 0 5.135989 -0.650117 1.222204 27 6 0 3.975503 -0.100865 -0.826450 28 6 0 6.337636 -0.258593 0.653766 29 6 0 5.172012 0.291842 -1.406244 30 6 0 6.360798 0.216233 -0.666399 31 6 0 7.597639 0.619471 -1.257420 32 1 0 -1.535686 -2.012695 1.063686 33 1 0 -0.318984 1.059881 1.182462 34 1 0 -1.749380 0.384427 1.996081 35 1 0 -0.130769 -2.138349 -1.653803 36 1 0 -1.793456 -2.675389 -1.336230 37 1 0 -0.427952 -3.516442 -0.576265 38 1 0 -0.979131 1.217321 -1.286373 39 1 0 -2.686997 0.064207 -2.521123 40 1 0 -5.989052 -1.246856 0.931384 41 1 0 -5.092930 -0.218763 -3.149160 42 1 0 -3.672762 2.036719 2.221840 43 1 0 3.089897 -1.218577 3.241062 44 1 0 -2.894426 4.325752 -1.170348 45 1 0 5.135245 -1.030753 2.238681 46 1 0 3.048579 -0.045143 -1.387237 47 1 0 7.260729 -0.322563 1.220856 48 1 0 5.194284 0.658967 -2.427375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550897 4.266662 6.300971 0.000000 5 N 4.998584 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058429 4.811628 7 N 5.874077 4.586318 6.346006 2.790431 1.350688 8 N 7.092966 4.625466 5.844535 4.736006 2.188384 9 N 9.346485 12.806284 15.673167 9.414332 11.067474 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594504 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952460 4.125685 6.394053 2.824504 4.996500 15 C 1.749860 4.155262 7.831394 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249442 9.941112 4.299883 5.628184 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881049 3.497771 5.730313 4.168015 1.341226 22 C 1.713114 6.007162 10.138359 5.043645 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616407 11.075405 5.078021 6.588545 25 C 7.018630 5.110494 6.190456 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453333 7.740668 27 C 4.966002 8.017136 10.980123 4.775313 6.641527 28 C 6.079131 9.986812 13.477911 7.367160 8.758050 29 C 6.285010 9.377168 12.187263 5.945300 7.799715 30 C 6.760638 10.285028 13.388223 7.151852 8.786911 31 C 8.185520 11.670907 14.634949 8.375264 10.025273 32 H 2.798284 2.369324 6.085632 3.310276 4.053127 33 H 3.249182 3.881921 7.411715 2.562342 2.075271 34 H 3.285818 2.290111 6.385462 3.356103 2.058563 35 H 4.398230 4.970759 6.939413 2.527164 5.177893 36 H 4.823026 3.939044 5.460972 3.117141 5.120727 37 H 3.893262 4.648714 7.089286 3.851014 5.910969 38 H 5.148867 4.564782 6.344408 0.976553 2.467736 39 H 6.424227 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038791 41 H 8.342800 5.199921 2.600403 4.761934 5.377901 42 H 5.774125 3.070986 5.747812 4.832159 2.128911 43 H 2.450278 6.817140 11.100254 6.077170 6.606742 44 H 7.961943 6.111744 6.626656 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961370 8.002147 46 H 4.890285 7.381050 10.042018 3.835329 5.959685 47 H 6.784024 10.855431 14.481046 8.411776 9.678722 48 H 7.108608 9.844174 12.288029 6.099601 8.094200 6 7 8 9 10 6 N 0.000000 7 N 5.112157 0.000000 8 N 6.976986 2.255767 0.000000 9 N 7.602104 10.686494 12.799490 0.000000 10 C 3.187328 2.945738 4.381778 10.297829 0.000000 11 C 2.482803 4.439981 5.823810 10.022686 1.556649 12 C 3.560164 2.418867 3.596525 10.362107 1.549720 13 C 4.629038 3.311613 4.122960 11.725940 1.531752 14 C 3.005538 5.364510 6.864065 10.068910 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146863 4.286422 12.850320 2.570504 17 C 5.439020 3.599684 4.424612 12.080383 2.544383 18 C 1.375573 5.977270 7.784098 6.859462 4.378855 19 C 6.829908 5.038113 4.734651 14.139403 3.860907 20 C 6.781398 4.586029 4.859893 13.430811 3.839489 21 C 6.055174 2.199263 1.323437 12.334703 3.505949 22 C 2.314529 6.419674 7.936226 7.769216 4.751674 23 C 7.359309 5.197679 4.985597 14.379801 4.327128 24 C 2.448262 6.698671 8.664243 5.391958 5.478789 25 C 6.425595 1.323645 1.353426 11.809738 4.038821 26 C 3.733890 7.902019 9.787754 4.832195 6.777293 27 C 2.826344 6.475881 8.609923 4.833400 5.519629 28 C 4.869045 8.759630 10.727530 3.509554 7.870322 29 C 4.210434 7.492816 9.660637 3.510671 6.812399 30 C 5.062384 8.579468 10.672142 2.592225 7.888488 31 C 6.457100 9.711878 11.821843 1.163351 9.204205 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984705 2.715735 4.210111 9.390203 2.164436 34 H 4.006460 3.298482 3.917984 11.021371 2.202750 35 H 2.762022 5.289912 7.049376 9.265172 2.817257 36 H 4.038944 5.458574 6.746759 11.018841 2.762237 37 H 3.254814 6.374603 7.828948 10.142608 3.496949 38 H 3.747765 1.949213 4.037704 9.598348 1.929525 39 H 5.196232 3.508268 4.763617 11.353377 2.707017 40 H 7.574469 5.860608 5.259352 14.997476 4.724718 41 H 7.517730 5.178751 5.468257 13.819574 4.711136 42 H 6.390444 3.226984 2.153410 12.946215 3.905678 43 H 3.358199 7.254513 8.675267 7.739528 5.764975 44 H 7.139373 2.102542 2.149113 11.998462 4.873259 45 H 4.092924 8.328576 10.065706 5.636323 7.080232 46 H 2.449508 5.703945 7.891997 5.655193 4.724452 47 H 5.836264 9.723335 11.632861 3.489454 8.857166 48 H 4.844464 7.616604 9.834340 3.491472 7.135328 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485194 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391996 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826876 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395925 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072636 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511372 6.978104 5.317745 3.577391 25 C 5.569735 3.464775 4.004748 6.468802 6.134982 26 C 6.153051 6.667064 8.284595 6.581814 4.721999 27 C 5.197017 5.739625 6.963622 5.365324 4.113422 28 C 7.342568 7.790689 9.377594 7.654232 5.969710 29 C 6.558456 7.010421 8.228376 6.631791 5.498997 30 C 7.519751 7.943266 9.356031 7.678968 6.297372 31 C 8.893008 9.264971 10.649474 8.982342 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648164 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707339 6.236397 5.560431 43 H 4.949912 5.357372 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797093 7.182649 6.979107 45 H 6.339440 6.859002 8.567870 6.881365 4.849453 46 H 4.541334 5.120986 6.101639 4.615312 3.704766 47 H 8.284756 8.705063 10.370767 8.626203 6.868522 48 H 7.023325 7.435374 8.466948 6.967782 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095832 6.828480 4.139498 4.715408 22 C 6.643320 7.240933 1.373287 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707174 1.467794 9.227313 9.083150 25 C 4.593755 4.088121 7.273503 5.190215 4.735630 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044978 7.455831 2.477827 9.343358 8.831464 28 C 10.286772 10.054021 3.777593 11.643889 11.437171 29 C 9.360566 8.614042 3.757829 10.638851 9.975593 30 C 10.406319 9.851858 4.267277 11.724803 11.227261 31 C 11.745569 11.060550 5.696124 13.047264 12.423224 32 H 2.754882 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599306 5.447252 5.719866 34 H 2.911256 4.165833 4.695160 4.192880 5.161619 35 H 4.560453 3.809869 4.072293 5.582876 4.971213 36 H 3.376473 2.978587 5.339538 4.162211 3.832176 37 H 4.562154 4.610650 4.326327 5.529885 5.567503 38 H 3.982752 2.872306 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335995 4.593900 7.095302 3.970988 5.093095 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474727 4.613431 7.991493 5.950037 5.147268 45 H 9.242328 9.483056 2.740983 10.614336 10.832012 46 H 7.264322 6.481476 2.664157 8.516889 7.845685 47 H 11.229207 11.091937 4.655976 12.595952 12.474309 48 H 9.686971 8.682654 4.627605 10.907020 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.844006 2.536932 9.742247 0.000000 25 C 2.088776 7.646948 5.229360 7.989399 0.000000 26 C 8.942865 3.031958 11.056214 1.403336 9.161428 27 C 7.959567 3.767478 9.665123 1.403399 7.748985 28 C 9.986186 4.413396 12.144654 2.424900 9.992331 29 C 9.112854 4.950852 10.887349 2.425464 8.710041 30 C 10.065818 5.213670 12.071545 2.799734 9.789896 31 C 11.299284 6.618849 13.330883 4.228608 10.873263 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771209 6.102926 4.611365 3.889071 34 H 2.646911 4.481986 5.145505 5.960041 4.132204 35 H 6.301968 4.868510 5.727059 4.860587 6.450388 36 H 5.962366 5.803519 4.328061 6.373983 6.413523 37 H 6.875243 4.699521 5.950571 5.373742 7.496200 38 H 3.673776 5.579377 5.080085 5.528070 3.133726 39 H 4.563265 7.204542 3.375758 7.307362 4.117123 40 H 4.626098 8.524116 2.163803 9.959939 5.920998 41 H 5.528896 9.387549 2.146254 9.745197 5.216014 42 H 1.080780 6.910112 4.801638 8.229437 3.148697 43 H 7.575063 1.081149 9.802909 2.946121 8.440432 44 H 3.133947 8.478229 5.777508 8.570705 1.081153 45 H 9.127115 2.741349 11.320249 2.164144 9.570447 46 H 7.298240 4.026472 8.742692 2.147549 6.978008 47 H 10.871459 5.079608 13.145594 3.409910 10.937022 48 H 9.411587 5.892241 11.021969 3.410703 8.778537 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510304 8.385451 33 H 5.716853 4.881156 6.806503 6.119013 6.982086 34 H 7.005532 6.401287 8.222841 7.712980 8.537686 35 H 6.182636 4.658038 7.120296 5.838373 6.975634 36 H 7.659277 6.337897 8.712958 7.571467 8.677673 37 H 6.512124 5.578457 7.609188 6.822866 7.747782 38 H 6.868405 5.147577 7.712169 6.221531 7.433782 39 H 8.701832 6.876633 9.572258 7.940957 9.237192 40 H 11.144829 10.183105 12.369355 11.506582 12.538434 41 H 11.132191 9.361910 12.046646 10.424371 11.727797 42 H 9.263501 8.506309 10.389195 9.717901 10.598510 43 H 2.930090 4.310247 4.261863 5.311687 5.293932 44 H 9.745314 8.179800 10.467787 9.021945 10.139096 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295777 3.306840 0.000000 34 H 9.899863 2.580934 1.778833 0.000000 35 H 8.215289 3.061753 4.278843 4.722918 0.000000 36 H 9.952637 2.503040 4.740265 4.524236 1.775893 37 H 9.054273 2.485512 4.903849 4.855916 1.774415 38 H 8.597631 4.033055 2.560416 3.472967 3.480696 39 H 10.376850 4.299988 4.507261 4.624587 3.483934 40 H 13.887844 4.520672 6.126479 4.665778 6.465093 41 H 12.858144 5.798297 6.571791 6.165766 5.526658 42 H 11.880058 4.722940 3.644494 2.545669 6.708018 43 H 6.628310 5.173742 4.587992 5.247685 5.931136 44 H 11.127782 6.856602 4.778549 5.183767 7.046710 45 H 4.583595 6.844424 5.935904 7.032755 6.641468 46 H 4.599186 5.558217 4.377775 5.886577 3.815864 47 H 2.672600 8.958692 7.704848 9.070991 8.136030 48 H 2.673289 8.038519 6.602104 8.237524 6.064617 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115730 4.659056 2.402308 0.000000 40 H 4.978533 6.192726 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738740 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230510 4.220467 43 H 6.849893 5.676921 6.556543 8.259589 9.368176 44 H 7.089120 8.242356 3.652965 4.475309 6.711777 45 H 7.968169 6.712059 7.407121 9.221830 11.202932 46 H 5.510544 4.979343 4.222137 5.847605 9.407384 47 H 9.698079 8.517413 8.749442 10.635283 13.285134 48 H 7.819018 7.243631 6.302754 7.904247 11.831332 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430399 7.574253 0.000000 44 H 5.422337 4.165623 9.274278 0.000000 45 H 11.588948 9.326877 2.285496 10.236661 0.000000 46 H 8.331788 7.907971 4.774914 7.380452 4.298010 47 H 13.104225 11.229844 4.720160 11.421552 2.460728 48 H 10.349790 10.106329 6.331255 8.969540 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570655526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027688593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3422 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000895 -0.000001415 -0.000001105 2 9 0.000000597 -0.000000847 0.000000742 3 9 -0.000000527 0.000000914 0.000001956 4 8 -0.000000409 0.000000632 0.000000414 5 7 0.000000179 -0.000000357 0.000001907 6 7 0.000000047 -0.000000199 -0.000001109 7 7 0.000000080 0.000000243 0.000002002 8 7 0.000000312 -0.000000360 0.000003247 9 7 -0.000000569 0.000000677 -0.000002459 10 6 -0.000000042 0.000000062 0.000000443 11 6 0.000000060 -0.000000139 -0.000000518 12 6 0.000000424 -0.000000580 0.000000916 13 6 -0.000000194 0.000000297 0.000000833 14 6 -0.000000356 0.000000484 -0.000001042 15 6 0.000000298 -0.000000484 -0.000000856 16 6 0.000000155 -0.000000156 0.000000909 17 6 -0.000000580 0.000000992 0.000001133 18 6 0.000000368 -0.000000654 -0.000001419 19 6 0.000000074 0.000000019 0.000001376 20 6 -0.000000709 0.000001217 0.000001454 21 6 0.000000512 -0.000000594 0.000002406 22 6 0.000000785 -0.000001312 -0.000001384 23 6 -0.000000438 0.000000704 0.000001620 24 6 0.000000223 -0.000000354 -0.000001631 25 6 -0.000000074 0.000000266 0.000002824 26 6 0.000000383 -0.000000774 -0.000002065 27 6 -0.000000295 0.000000311 -0.000001409 28 6 0.000000219 -0.000000506 -0.000002263 29 6 -0.000000459 0.000000590 -0.000001620 30 6 -0.000000210 0.000000203 -0.000002109 31 6 -0.000000398 0.000000474 -0.000002281 32 1 0.000000338 -0.000000538 -0.000000493 33 1 0.000000436 -0.000000611 0.000000686 34 1 0.000000718 -0.000001003 0.000000806 35 1 -0.000000621 0.000000842 -0.000001033 36 1 -0.000000502 0.000000727 -0.000000740 37 1 -0.000000270 0.000000296 -0.000001658 38 1 -0.000000383 0.000000686 0.000001002 39 1 -0.000000863 0.000001360 0.000000991 40 1 0.000000305 -0.000000360 0.000001439 41 1 -0.000001096 0.000001749 0.000001655 42 1 0.000000855 -0.000001054 0.000002294 43 1 0.000001106 -0.000001771 -0.000001689 44 1 -0.000000288 0.000000678 0.000003258 45 1 0.000000761 -0.000001293 -0.000002301 46 1 -0.000000474 0.000000633 -0.000001054 47 1 0.000000444 -0.000000818 -0.000002644 48 1 -0.000000815 0.000001123 -0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001110 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 0.000000020 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= 3.09D-11 DEPred=-4.41D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00131 0.00256 0.00360 0.00380 0.00590 Eigenvalues --- 0.00742 0.01017 0.01305 0.01437 0.01516 Eigenvalues --- 0.01814 0.01891 0.01914 0.02045 0.02061 Eigenvalues --- 0.02122 0.02129 0.02157 0.02166 0.02170 Eigenvalues --- 0.02180 0.02197 0.02200 0.02208 0.02222 Eigenvalues --- 0.02243 0.02247 0.02256 0.02268 0.02319 Eigenvalues --- 0.02438 0.02490 0.02513 0.02791 0.04040 Eigenvalues --- 0.04854 0.05128 0.05227 0.05623 0.05656 Eigenvalues --- 0.05688 0.05782 0.06149 0.06656 0.06746 Eigenvalues --- 0.07844 0.08037 0.08454 0.09160 0.12723 Eigenvalues --- 0.14434 0.15356 0.15735 0.15948 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16046 0.16099 0.16244 0.16462 0.17105 Eigenvalues --- 0.17424 0.19631 0.20609 0.21826 0.22176 Eigenvalues --- 0.22649 0.22772 0.23289 0.23907 0.24021 Eigenvalues --- 0.24596 0.24638 0.24907 0.24979 0.24999 Eigenvalues --- 0.25270 0.25475 0.25876 0.26539 0.27512 Eigenvalues --- 0.27982 0.28868 0.29785 0.31387 0.32132 Eigenvalues --- 0.32732 0.33740 0.34214 0.34442 0.34455 Eigenvalues --- 0.34485 0.34620 0.34897 0.35161 0.35342 Eigenvalues --- 0.35359 0.35396 0.35461 0.35522 0.35543 Eigenvalues --- 0.35608 0.35895 0.35922 0.36057 0.36438 Eigenvalues --- 0.36861 0.41165 0.41663 0.42326 0.42788 Eigenvalues --- 0.43246 0.44705 0.44900 0.45308 0.46144 Eigenvalues --- 0.46526 0.46696 0.47238 0.47463 0.47637 Eigenvalues --- 0.49046 0.49307 0.49593 0.50107 0.52277 Eigenvalues --- 0.52736 0.53835 0.55164 0.56453 0.60606 Eigenvalues --- 0.64529 0.66396 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.59123203D-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: 0.82577 0.17423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 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-0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 0.00000 -0.00000 0.02389 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 -0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.949796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645131 2.625602 2 9 0 -3.560384 -0.997030 1.758463 3 9 0 -6.956536 -0.901357 -1.468949 4 8 0 -0.770052 0.266339 -1.211780 5 7 0 -2.127422 1.985369 0.758446 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847162 2.694290 -0.356563 8 7 0 -3.715138 3.485896 0.629598 9 7 0 8.604806 0.948081 -1.738066 10 6 0 -1.495740 -0.219740 -0.106952 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371154 0.792302 1.060044 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802826 -2.540055 -0.894125 15 6 0 0.486436 -1.413595 0.912337 16 6 0 -3.933701 -0.792080 0.472928 17 6 0 -3.419118 -0.217997 -1.772634 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960553 0.168007 20 6 0 -4.754759 -0.376488 -2.130783 21 6 0 -3.248282 2.459370 1.322256 22 6 0 2.407036 -1.242423 2.403199 23 6 0 -5.662748 -0.745292 -1.148044 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827859 3.582712 -0.387812 26 6 0 5.135989 -0.650108 1.222207 27 6 0 3.975507 -0.100878 -0.826455 28 6 0 6.337636 -0.258587 0.653767 29 6 0 5.172016 0.291827 -1.406250 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619460 -1.257424 32 1 0 -1.535685 -2.012694 1.063685 33 1 0 -0.318988 1.059883 1.182467 34 1 0 -1.749382 0.384425 1.996084 35 1 0 -0.130767 -2.138342 -1.653805 36 1 0 -1.793454 -2.675384 -1.336232 37 1 0 -0.427949 -3.516438 -0.576269 38 1 0 -0.979132 1.217327 -1.286368 39 1 0 -2.686996 0.064213 -2.521122 40 1 0 -5.989051 -1.246862 0.931378 41 1 0 -5.092927 -0.218759 -3.149162 42 1 0 -3.672769 2.036711 2.221843 43 1 0 3.089897 -1.218570 3.241062 44 1 0 -2.894435 4.325753 -1.170339 45 1 0 5.135243 -1.030733 2.238688 46 1 0 3.048584 -0.045163 -1.387245 47 1 0 7.260728 -0.322550 1.220861 48 1 0 5.194290 0.658942 -2.427385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550895 4.266661 6.300971 0.000000 5 N 4.998581 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058430 4.811632 7 N 5.874074 4.586317 6.346005 2.790431 1.350688 8 N 7.092963 4.625463 5.844531 4.736006 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067486 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370909 2.395154 3.813846 12 C 3.594501 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826810 14 C 3.952461 4.125685 6.394052 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230560 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249444 9.941113 4.299883 5.628187 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881046 3.497769 5.730310 4.168015 1.341226 22 C 1.713114 6.007163 10.138360 5.043642 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075406 5.078022 6.588551 25 C 7.018627 5.110492 6.190453 3.988962 2.087109 26 C 4.704941 8.719795 12.390908 6.453332 7.740669 27 C 4.966003 8.017140 10.980124 4.775317 6.641542 28 C 6.079131 9.986814 13.477911 7.367160 8.758054 29 C 6.285010 9.377173 12.187264 5.945304 7.799730 30 C 6.760639 10.285031 13.388224 7.151854 8.786921 31 C 8.185520 11.670912 14.634950 8.375267 10.025284 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249179 3.881922 7.411715 2.562341 2.075271 34 H 3.285815 2.290111 6.385463 3.356103 2.058563 35 H 4.398232 4.970758 6.939411 2.527165 5.177893 36 H 4.823027 3.939042 5.460971 3.117142 5.120726 37 H 3.893265 4.648713 7.089286 3.851014 5.910969 38 H 5.148864 4.564782 6.344408 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330216 3.841814 40 H 6.966790 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761935 5.377900 42 H 5.774122 3.070983 5.747810 4.832158 2.128911 43 H 2.450278 6.817141 11.100254 6.077167 6.606740 44 H 7.961940 6.111742 6.626652 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961368 8.002143 46 H 4.890286 7.381056 10.042020 3.835336 5.959705 47 H 6.784024 10.855432 14.481046 8.411775 9.678723 48 H 7.108609 9.844180 12.288031 6.099607 8.094220 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686507 12.799506 0.000000 10 C 3.187330 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823809 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362116 1.549720 13 C 4.629039 3.311612 4.122957 11.725942 1.531752 14 C 3.005536 5.364511 6.864064 10.068906 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498530 4.146863 4.286419 12.850323 2.570504 17 C 5.439020 3.599683 4.424610 12.080384 2.544383 18 C 1.375573 5.977273 7.784102 6.859462 4.378855 19 C 6.829909 5.038112 4.734648 14.139405 3.860907 20 C 6.781399 4.586029 4.859890 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334718 3.505948 22 C 2.314529 6.419673 7.936226 7.769217 4.751673 23 C 7.359309 5.197679 4.985594 14.379803 4.327128 24 C 2.448262 6.698677 8.664250 5.391958 5.478791 25 C 6.425599 1.323645 1.353426 11.809754 4.038820 26 C 3.733891 7.902019 9.787756 4.832195 6.777294 27 C 2.826343 6.475896 8.609939 4.833400 5.519633 28 C 4.869046 8.759633 10.727535 3.509554 7.870323 29 C 4.210434 7.492832 9.660656 3.510672 6.812404 30 C 5.062384 8.579479 10.672155 2.592225 7.888491 31 C 6.457100 9.711890 11.821858 1.163351 9.204208 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984711 2.715734 4.210111 9.390213 2.164436 34 H 4.006464 3.298482 3.917984 11.021379 2.202750 35 H 2.762021 5.289913 7.049375 9.265168 2.817257 36 H 4.038942 5.458575 6.746757 11.018837 2.762237 37 H 3.254811 6.374604 7.828946 10.142601 3.496949 38 H 3.747767 1.949214 4.037705 9.598354 1.929525 39 H 5.196232 3.508268 4.763615 11.353378 2.707017 40 H 7.574470 5.860607 5.259349 14.997479 4.724718 41 H 7.517730 5.178751 5.468254 13.819573 4.711136 42 H 6.390448 3.226984 2.153410 12.946228 3.905677 43 H 3.358199 7.254511 8.675266 7.739529 5.764973 44 H 7.139378 2.102542 2.149113 11.998480 4.873259 45 H 4.092925 8.328571 10.065702 5.636323 7.080231 46 H 2.449506 5.703967 7.892019 5.655193 4.724458 47 H 5.836264 9.723335 11.632862 3.489454 8.857166 48 H 4.844463 7.616626 9.834364 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485195 17 C 3.556423 3.638534 1.395847 3.606759 4.887931 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795440 2.440053 4.672057 6.148683 21 C 4.801592 2.524179 3.399574 5.990563 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186953 6.519529 24 C 4.923101 5.511377 6.978105 5.317743 3.577391 25 C 5.569734 3.464775 4.004746 6.468801 6.134983 26 C 6.153052 6.667065 8.284595 6.581815 4.721999 27 C 5.197016 5.739637 6.963625 5.365317 4.113422 28 C 7.342569 7.790691 9.377595 7.654232 5.969711 29 C 6.558455 7.010432 8.228380 6.631785 5.498997 30 C 7.519751 7.943274 9.356033 7.678965 6.297372 31 C 8.893007 9.264979 10.649477 8.982338 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066964 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648163 6.477662 41 H 5.618510 5.708876 3.426470 5.373879 7.003763 42 H 4.965363 2.862824 3.707337 6.236395 5.560432 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419688 4.447501 4.797091 7.182648 6.979107 45 H 6.339441 6.858998 8.567870 6.881369 4.849454 46 H 4.541332 5.121001 6.101643 4.615302 3.704765 47 H 8.284757 8.705064 10.370767 8.626204 6.868522 48 H 7.023324 7.435388 8.466952 6.967773 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429735 4.095831 6.828484 4.139496 4.715405 22 C 6.643320 7.240933 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227315 9.083150 25 C 4.593752 4.088118 7.273506 5.190212 4.735627 26 C 9.101695 9.074451 2.508411 10.468751 10.447216 27 C 8.044982 7.455833 2.477827 9.343361 8.831465 28 C 10.286773 10.054020 3.777593 11.643890 11.437171 29 C 9.360569 8.614044 3.757830 10.638854 9.975594 30 C 10.406322 9.851858 4.267277 11.724805 11.227262 31 C 11.745572 11.060551 5.696124 13.047266 12.423225 32 H 2.754882 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599310 5.447252 5.719866 34 H 2.911257 4.165833 4.695162 4.192880 5.161619 35 H 4.560452 3.809868 4.072293 5.582875 4.971211 36 H 3.376471 2.978587 5.339538 4.162209 3.832175 37 H 4.562153 4.610650 4.326326 5.529884 5.567503 38 H 3.982752 2.872305 4.854441 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335993 4.593898 7.095305 3.970985 5.093093 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474725 4.613428 7.991497 5.950034 5.147265 45 H 9.242328 9.483055 2.740983 10.614337 10.832011 46 H 7.264326 6.481478 2.664157 8.516893 7.845686 47 H 11.229208 11.091937 4.655977 12.595952 12.474308 48 H 9.686976 8.682656 4.627605 10.907024 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711888 8.830621 0.000000 24 C 7.844013 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229356 7.989406 0.000000 26 C 8.942867 3.031957 11.056214 1.403336 9.161430 27 C 7.959583 3.767478 9.665125 1.403399 7.749001 28 C 9.986190 4.413396 12.144654 2.424900 9.992335 29 C 9.112871 4.950853 10.887350 2.425464 8.710060 30 C 10.065830 5.213671 12.071546 2.799734 9.789908 31 C 11.299297 6.618849 13.330884 4.228608 10.873278 32 H 4.795749 4.234698 4.850845 5.688860 5.923270 33 H 3.249441 3.771208 6.102926 4.611372 3.889071 34 H 2.646911 4.481986 5.145506 5.960046 4.132204 35 H 6.301967 4.868511 5.727058 4.860585 6.450387 36 H 5.962364 5.803520 4.328060 6.373981 6.413522 37 H 6.875242 4.699523 5.950571 5.373739 7.496200 38 H 3.673776 5.579374 5.080085 5.528072 3.133726 39 H 4.563264 7.204540 3.375758 7.307361 4.117122 40 H 4.626095 8.524117 2.163803 9.959941 5.920995 41 H 5.528894 9.387548 2.146254 9.745197 5.216011 42 H 1.080780 6.910111 4.801635 8.229443 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440430 44 H 3.133947 8.478228 5.777504 8.570712 1.081153 45 H 9.127111 2.741348 11.320249 2.164144 9.570442 46 H 7.298260 4.026473 8.742694 2.147549 6.978031 47 H 10.871461 5.079608 13.145594 3.409910 10.937023 48 H 9.411609 5.892242 11.021971 3.410703 8.778563 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385450 33 H 5.716854 4.881170 6.806506 6.119027 6.982095 34 H 7.005533 6.401297 8.222843 7.712990 8.537693 35 H 6.182638 4.658031 7.120296 5.838366 6.975630 36 H 7.659278 6.337891 8.712958 7.571461 8.677670 37 H 6.512125 5.578447 7.609187 6.822856 7.747776 38 H 6.868404 5.147585 7.712169 6.221540 7.433787 39 H 8.701831 6.876634 9.572257 7.940958 9.237192 40 H 11.144830 10.183108 12.369357 11.506585 12.538436 41 H 11.132191 9.361910 12.046645 10.424371 11.727796 42 H 9.263503 8.506323 10.389199 9.717917 10.598521 43 H 2.930089 4.310248 4.261863 5.311689 5.293934 44 H 9.745315 8.179817 10.467792 9.021965 10.139110 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306841 0.000000 34 H 9.899871 2.580933 1.778833 0.000000 35 H 8.215285 3.061753 4.278844 4.722918 0.000000 36 H 9.952634 2.503039 4.740266 4.524236 1.775893 37 H 9.054267 2.485513 4.903849 4.855916 1.774415 38 H 8.597637 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624587 3.483933 40 H 13.887846 4.520672 6.126479 4.665778 6.465091 41 H 12.858144 5.798298 6.571791 6.165767 5.526656 42 H 11.880071 4.722938 3.644495 2.545669 6.708017 43 H 6.628311 5.173742 4.587990 5.247684 5.931137 44 H 11.127798 6.856601 4.778549 5.183767 7.046710 45 H 4.583595 6.844426 5.935900 7.032752 6.641473 46 H 4.599186 5.558215 4.377795 5.886590 3.815852 47 H 2.672600 8.958693 7.704848 9.070991 8.136032 48 H 2.673289 8.038518 6.602122 8.237538 6.064607 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659056 2.402308 0.000000 40 H 4.978531 6.192725 6.007488 4.954014 0.000000 41 H 4.495358 6.265500 4.738740 2.502602 4.302423 42 H 6.196416 7.013968 4.498290 5.230508 4.220464 43 H 6.849894 5.676923 6.556540 8.259588 9.368177 44 H 7.089119 8.242356 3.652966 4.475307 6.711774 45 H 7.968173 6.712065 7.407117 9.221829 11.202933 46 H 5.510535 4.979328 4.222151 5.847608 9.407388 47 H 9.698081 8.517415 8.749441 10.635283 13.285135 48 H 7.819010 7.243617 6.302766 7.904249 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430398 7.574253 0.000000 44 H 5.422334 4.165623 9.274276 0.000000 45 H 11.588948 9.326874 2.285493 10.236656 0.000000 46 H 8.331788 7.907990 4.774916 7.380476 4.298010 47 H 13.104224 11.229846 4.720159 11.421554 2.460728 48 H 10.349791 10.106350 6.331257 8.969567 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569607412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026640415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3422 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000840 -0.000001288 -0.000001079 2 9 0.000000596 -0.000000848 0.000000752 3 9 -0.000000530 0.000000915 0.000001957 4 8 -0.000000411 0.000000629 0.000000391 5 7 0.000000306 -0.000000358 0.000001861 6 7 0.000000068 -0.000000131 -0.000001046 7 7 -0.000000117 0.000000114 0.000001941 8 7 0.000000196 -0.000000346 0.000003044 9 7 -0.000000597 0.000000686 -0.000002442 10 6 -0.000000017 0.000000063 0.000000473 11 6 0.000000075 -0.000000141 -0.000000511 12 6 0.000000410 -0.000000540 0.000000896 13 6 -0.000000152 0.000000305 0.000000816 14 6 -0.000000360 0.000000460 -0.000001033 15 6 0.000000334 -0.000000599 -0.000000899 16 6 0.000000147 -0.000000169 0.000000980 17 6 -0.000000628 0.000000996 0.000001077 18 6 0.000000328 -0.000000596 -0.000001404 19 6 0.000000029 0.000000025 0.000001345 20 6 -0.000000742 0.000001203 0.000001483 21 6 0.000000604 -0.000000586 0.000002435 22 6 0.000000839 -0.000001422 -0.000001461 23 6 -0.000000370 0.000000725 0.000001581 24 6 0.000000187 -0.000000354 -0.000001625 25 6 0.000000076 0.000000395 0.000003003 26 6 0.000000412 -0.000000788 -0.000002090 27 6 -0.000000311 0.000000330 -0.000001404 28 6 0.000000213 -0.000000541 -0.000002222 29 6 -0.000000518 0.000000601 -0.000001634 30 6 -0.000000259 0.000000176 -0.000002046 31 6 -0.000000276 0.000000502 -0.000002347 32 1 0.000000331 -0.000000532 -0.000000490 33 1 0.000000442 -0.000000621 0.000000688 34 1 0.000000704 -0.000001028 0.000000830 35 1 -0.000000611 0.000000850 -0.000001043 36 1 -0.000000514 0.000000723 -0.000000747 37 1 -0.000000272 0.000000300 -0.000001659 38 1 -0.000000392 0.000000686 0.000001009 39 1 -0.000000851 0.000001358 0.000000994 40 1 0.000000309 -0.000000359 0.000001452 41 1 -0.000001085 0.000001744 0.000001673 42 1 0.000000820 -0.000001073 0.000002362 43 1 0.000001114 -0.000001780 -0.000001691 44 1 -0.000000298 0.000000658 0.000003274 45 1 0.000000759 -0.000001312 -0.000002301 46 1 -0.000000463 0.000000647 -0.000001046 47 1 0.000000444 -0.000000826 -0.000002659 48 1 -0.000000811 0.000001149 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000023 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= 1.27D-11 DEPred=-1.95D-12 R=-6.53D+00 Trust test=-6.53D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00154 0.00269 0.00353 0.00378 0.00582 Eigenvalues --- 0.00745 0.01015 0.01260 0.01424 0.01515 Eigenvalues --- 0.01815 0.01893 0.01903 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02165 0.02170 Eigenvalues --- 0.02180 0.02197 0.02200 0.02209 0.02222 Eigenvalues --- 0.02243 0.02246 0.02256 0.02268 0.02330 Eigenvalues --- 0.02441 0.02490 0.02513 0.02790 0.04040 Eigenvalues --- 0.04854 0.05116 0.05227 0.05613 0.05654 Eigenvalues --- 0.05688 0.05776 0.06136 0.06646 0.06751 Eigenvalues --- 0.07807 0.08033 0.08450 0.09159 0.12716 Eigenvalues --- 0.14299 0.15288 0.15704 0.15944 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16048 0.16099 0.16250 0.16458 0.17110 Eigenvalues --- 0.17381 0.19638 0.20629 0.21754 0.22169 Eigenvalues --- 0.22627 0.22757 0.23259 0.23894 0.24000 Eigenvalues --- 0.24567 0.24649 0.24904 0.24978 0.25000 Eigenvalues --- 0.25277 0.25486 0.25875 0.26522 0.27513 Eigenvalues --- 0.27986 0.28860 0.29781 0.31396 0.32106 Eigenvalues --- 0.32727 0.33713 0.34211 0.34419 0.34453 Eigenvalues --- 0.34474 0.34622 0.34897 0.35113 0.35342 Eigenvalues --- 0.35359 0.35396 0.35463 0.35521 0.35546 Eigenvalues --- 0.35617 0.35896 0.35923 0.36031 0.36445 Eigenvalues --- 0.36894 0.41165 0.41665 0.42325 0.42772 Eigenvalues --- 0.43194 0.44695 0.44908 0.45289 0.46083 Eigenvalues --- 0.46523 0.46585 0.47178 0.47458 0.47599 Eigenvalues --- 0.48940 0.49250 0.49580 0.50072 0.52262 Eigenvalues --- 0.52746 0.53809 0.55129 0.56479 0.60564 Eigenvalues --- 0.64447 0.66391 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.57978412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53910161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76543 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-8.062895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645144 2.625603 2 9 0 -3.560380 -0.997016 1.758471 3 9 0 -6.956543 -0.901352 -1.468929 4 8 0 -0.770053 0.266319 -1.211793 5 7 0 -2.127407 1.985370 0.758426 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847146 2.694281 -0.356589 8 7 0 -3.715115 3.485905 0.629571 9 7 0 8.604794 0.948122 -1.738049 10 6 0 -1.495739 -0.219749 -0.106957 11 6 0 -0.874993 -1.587791 0.300831 12 6 0 -1.371144 0.792302 1.060031 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802833 -2.540071 -0.894116 15 6 0 0.486434 -1.413603 0.912339 16 6 0 -3.933701 -0.792073 0.472936 17 6 0 -3.419123 -0.218011 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960543 0.168021 20 6 0 -4.754766 -0.376499 -2.130776 21 6 0 -3.248263 2.459382 1.322236 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662753 -0.745291 -1.148030 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827836 3.582710 -0.387841 26 6 0 5.135991 -0.650153 1.222193 27 6 0 3.975493 -0.100823 -0.826433 28 6 0 6.337637 -0.258622 0.653758 29 6 0 5.172001 0.291892 -1.406225 30 6 0 6.360793 0.216248 -0.666392 31 6 0 7.597633 0.619492 -1.257410 32 1 0 -1.535689 -2.012695 1.063691 33 1 0 -0.318977 1.059879 1.182449 34 1 0 -1.749373 0.384433 1.996074 35 1 0 -0.130772 -2.138365 -1.653798 36 1 0 -1.793461 -2.675400 -1.336222 37 1 0 -0.427959 -3.516453 -0.576253 38 1 0 -0.979127 1.217308 -1.286385 39 1 0 -2.687002 0.064191 -2.521125 40 1 0 -5.989051 -1.246843 0.931398 41 1 0 -5.092938 -0.218776 -3.149154 42 1 0 -3.672750 2.036732 2.221826 43 1 0 3.089898 -1.218584 3.241061 44 1 0 -2.894410 4.325747 -1.170373 45 1 0 5.135251 -1.030824 2.238657 46 1 0 3.048565 -0.045074 -1.387211 47 1 0 7.260734 -0.322620 1.220838 48 1 0 5.194268 0.659050 -2.427344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550903 4.266662 6.300970 0.000000 5 N 4.998590 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058427 4.811618 7 N 5.874084 4.586319 6.346008 2.790431 1.350688 8 N 7.092972 4.625467 5.844535 4.736005 2.188384 9 N 9.346484 12.806274 15.673168 9.414327 11.067448 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594510 2.912427 6.360879 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952457 4.125688 6.394057 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985436 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249437 9.941112 4.299885 5.628177 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881055 3.497771 5.730312 4.168015 1.341226 22 C 1.713114 6.007158 10.138359 5.043650 5.803895 23 C 7.500753 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616401 11.075405 5.078021 6.588533 25 C 7.018636 5.110496 6.190460 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453338 7.740673 27 C 4.966001 8.017123 10.980121 4.775301 6.641488 28 C 6.079131 9.986809 13.477912 7.367164 8.758049 29 C 6.285008 9.377156 12.187261 5.945289 7.799675 30 C 6.760637 10.285019 13.388223 7.151848 8.786890 31 C 8.185519 11.670899 14.634949 8.375260 10.025249 32 H 2.798282 2.369324 6.085631 3.310276 4.053128 33 H 3.249190 3.881921 7.411715 2.562343 2.075271 34 H 3.285822 2.290110 6.385461 3.356103 2.058564 35 H 4.398228 4.970761 6.939418 2.527163 5.177892 36 H 4.823024 3.939048 5.460977 3.117139 5.120727 37 H 3.893257 4.648716 7.089290 3.851013 5.910969 38 H 5.148872 4.564783 6.344411 0.976553 2.467735 39 H 6.424230 4.494874 4.502041 2.330214 3.841814 40 H 6.966787 2.577772 2.610933 5.841306 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377900 42 H 5.774130 3.070986 5.747809 4.832158 2.128911 43 H 2.450279 6.817137 11.100253 6.077176 6.606745 44 H 7.961949 6.111746 6.626660 4.581873 3.128245 45 H 4.438191 8.708945 12.648101 6.961380 8.002170 46 H 4.890283 7.381033 10.042015 3.835307 5.959627 47 H 6.784024 10.855430 14.481048 8.411783 9.678732 48 H 7.108606 9.844158 12.288027 6.099584 8.094145 6 7 8 9 10 6 N 0.000000 7 N 5.112147 0.000000 8 N 6.976976 2.255768 0.000000 9 N 7.602105 10.686466 12.799458 0.000000 10 C 3.187324 2.945738 4.381778 10.297822 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560155 2.418866 3.596525 10.362088 1.549720 13 C 4.629036 3.311614 4.122960 11.725935 1.531752 14 C 3.005542 5.364510 6.864066 10.068920 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498526 4.146865 4.286422 12.850314 2.570504 17 C 5.439020 3.599685 4.424612 12.080382 2.544383 18 C 1.375573 5.977264 7.784091 6.859462 4.378853 19 C 6.829906 5.038114 4.734652 14.139399 3.860908 20 C 6.781399 4.586031 4.859892 13.430812 3.839489 21 C 6.055165 2.199263 1.323437 12.334675 3.505948 22 C 2.314530 6.419677 7.936228 7.769215 4.751676 23 C 7.359308 5.197681 4.985597 14.379800 4.327128 24 C 2.448262 6.698658 8.664229 5.391958 5.478785 25 C 6.425585 1.323645 1.353426 11.809706 4.038821 26 C 3.733888 7.902025 9.787761 4.832195 6.777295 27 C 2.826347 6.475838 8.609879 4.833400 5.519616 28 C 4.869044 8.759629 10.727529 3.509554 7.870322 29 C 4.210437 7.492772 9.660590 3.510671 6.812387 30 C 5.062384 8.579445 10.672117 2.592225 7.888482 31 C 6.457101 9.711852 11.821813 1.163351 9.204199 32 H 3.327824 4.926442 5.930680 10.929116 2.141651 33 H 2.984694 2.715734 4.210111 9.390180 2.164436 34 H 4.006451 3.298482 3.917985 11.021352 2.202750 35 H 2.762026 5.289911 7.049376 9.265183 2.817257 36 H 4.038946 5.458575 6.746760 11.018851 2.762237 37 H 3.254820 6.374603 7.828948 10.142624 3.496949 38 H 3.747759 1.949212 4.037704 9.598333 1.929526 39 H 5.196232 3.508269 4.763615 11.353378 2.707017 40 H 7.574467 5.860610 5.259353 14.997471 4.724718 41 H 7.517731 5.178753 5.468256 13.819577 4.711136 42 H 6.390436 3.226984 2.153410 12.946188 3.905677 43 H 3.358199 7.254516 8.675270 7.739524 5.764977 44 H 7.139364 2.102542 2.149113 11.998428 4.873260 45 H 4.092919 8.328600 10.065733 5.636324 7.080239 46 H 2.449514 5.703879 7.891932 5.655193 4.724432 47 H 5.836261 9.723346 11.632873 3.489455 8.857169 48 H 4.844467 7.616541 9.834274 3.491472 7.135311 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485193 17 C 3.556423 3.638534 1.395847 3.606762 4.887932 18 C 3.664611 4.391990 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860310 5.826875 20 C 4.736304 4.795439 2.440053 4.672061 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511362 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004751 6.468803 6.134981 26 C 6.153049 6.667067 8.284596 6.581807 4.721997 27 C 5.197020 5.739595 6.963614 5.365343 4.113424 28 C 7.342567 7.790687 9.377595 7.654229 5.969709 29 C 6.558459 7.010390 8.228369 6.631810 5.498999 30 C 7.519752 7.943250 9.356027 7.678976 6.297372 31 C 8.893009 9.264953 10.649470 8.982352 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863491 4.219225 3.066960 35 H 2.162769 4.182367 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738429 3.884109 2.130352 3.602698 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618510 5.708876 3.426470 5.373883 7.003765 42 H 4.965364 2.862825 3.707338 6.236397 5.560430 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797096 7.182650 6.979106 45 H 6.339434 6.859018 8.567874 6.881347 4.849448 46 H 4.541340 5.120939 6.101626 4.615345 3.704769 47 H 8.284753 8.705070 10.370770 8.626194 6.868520 48 H 7.023330 7.435333 8.466937 6.967810 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429737 4.095831 6.828473 4.139498 4.715406 22 C 6.643318 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875235 7.707174 1.467794 9.227310 9.083151 25 C 4.593757 4.088123 7.273496 5.190218 4.735633 26 C 9.101694 9.074454 2.508410 10.468750 10.447219 27 C 8.044969 7.455828 2.477827 9.343351 8.831463 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360557 8.614039 3.757829 10.638845 9.975592 30 C 10.406314 9.851857 4.267277 11.724799 11.227262 31 C 11.745564 11.060550 5.696124 13.047260 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599299 5.447252 5.719866 34 H 2.911255 4.165832 4.695152 4.192878 5.161618 35 H 4.560456 3.809873 4.072295 5.582880 4.971218 36 H 3.376477 2.978589 5.339540 4.162216 3.832179 37 H 4.562156 4.610652 4.326330 5.529888 5.567506 38 H 3.982754 2.872309 4.854437 5.031121 4.184336 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335993 4.593897 7.095295 3.970985 5.093091 43 H 7.561439 8.276813 2.219176 8.915176 9.544868 44 H 5.474730 4.613434 7.991487 5.950041 5.147272 45 H 9.242330 9.483060 2.740982 10.614338 10.832015 46 H 7.264309 6.481469 2.664158 8.516880 7.845681 47 H 11.229208 11.091941 4.655976 12.595953 12.474313 48 H 9.686960 8.682648 4.627605 10.907012 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.843993 2.536931 9.742246 0.000000 25 C 2.088776 7.646950 5.229363 7.989385 0.000000 26 C 8.942871 3.031959 11.056215 1.403336 9.161435 27 C 7.959527 3.767475 9.665120 1.403399 7.748940 28 C 9.986185 4.413396 12.144655 2.424900 9.992330 29 C 9.112812 4.950849 10.887346 2.425464 8.709993 30 C 10.065795 5.213669 12.071544 2.799734 9.789870 31 C 11.299257 6.618847 13.330882 4.228608 10.873234 32 H 4.795751 4.234697 4.850843 5.688860 5.923272 33 H 3.249441 3.771211 6.102926 4.611352 3.889070 34 H 2.646912 4.481985 5.145504 5.960030 4.132204 35 H 6.301968 4.868509 5.727064 4.860591 6.450388 36 H 5.962368 5.803518 4.328066 6.373986 6.413525 37 H 6.875244 4.699519 5.950574 5.373749 7.496201 38 H 3.673775 5.579379 5.080087 5.528063 3.133726 39 H 4.563264 7.204545 3.375758 7.307363 4.117125 40 H 4.626097 8.524112 2.163803 9.959935 5.921001 41 H 5.528895 9.387551 2.146254 9.745199 5.216017 42 H 1.080780 6.910112 4.801634 8.229424 3.148696 43 H 7.575065 1.081149 9.802909 2.946119 8.440435 44 H 3.133947 8.478232 5.777512 8.570692 1.081153 45 H 9.127140 2.741353 11.320250 2.164144 9.570473 46 H 7.298181 4.026469 8.742686 2.147550 6.977940 47 H 10.871469 5.079610 13.145596 3.409910 10.937034 48 H 9.411528 5.892237 11.021965 3.410703 8.778469 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716858 4.881117 6.806501 6.118976 6.982066 34 H 7.005534 6.401258 8.222838 7.712951 8.537669 35 H 6.182629 4.658060 7.120292 5.838394 6.975642 36 H 7.659270 6.337914 8.712955 7.571485 8.677681 37 H 6.512114 5.578486 7.609184 6.822895 7.747795 38 H 6.868409 5.147551 7.712169 6.221505 7.433770 39 H 8.701836 6.876631 9.572262 7.940956 9.237193 40 H 11.144827 10.183097 12.369353 11.506575 12.538429 41 H 11.132195 9.361911 12.046649 10.424373 11.727800 42 H 9.263506 8.506271 10.389194 9.717862 10.598488 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745321 8.179754 10.467787 9.021895 10.139070 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295755 3.306842 0.000000 34 H 9.899845 2.580934 1.778833 0.000000 35 H 8.215299 3.061753 4.278841 4.722917 0.000000 36 H 9.952646 2.503040 4.740265 4.524237 1.775893 37 H 9.054289 2.485512 4.903848 4.855916 1.774415 38 H 8.597618 4.033056 2.560414 3.472967 3.480695 39 H 10.376851 4.299987 4.507261 4.624586 3.483937 40 H 13.887839 4.520671 6.126478 4.665776 6.465097 41 H 12.858148 5.798296 6.571792 6.165765 5.526663 42 H 11.880033 4.722941 3.644495 2.545670 6.708018 43 H 6.628306 5.173742 4.587996 5.247685 5.931135 44 H 11.127751 6.856603 4.778548 5.183768 7.046711 45 H 4.583596 6.844418 5.935926 7.032770 6.641450 46 H 4.599187 5.558222 4.377717 5.886536 3.815903 47 H 2.672600 8.958689 7.704855 9.070995 8.136020 48 H 2.673289 8.038524 6.602055 8.237487 6.064648 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659057 2.402311 0.000000 40 H 4.978539 6.192729 6.007490 4.954014 0.000000 41 H 4.495361 6.265503 4.738743 2.502602 4.302423 42 H 6.196420 7.013971 4.498289 5.230507 4.220464 43 H 6.849892 5.676919 6.556546 8.259593 9.368173 44 H 7.089122 8.242357 3.652966 4.475311 6.711781 45 H 7.968152 6.712033 7.407134 9.221835 11.202932 46 H 5.510574 4.979391 4.222094 5.847600 9.407374 47 H 9.698071 8.517400 8.749449 10.635289 13.285134 48 H 7.819044 7.243673 6.302717 7.904243 11.831322 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430401 7.574255 0.000000 44 H 5.422341 4.165623 9.274281 0.000000 45 H 11.588951 9.326901 2.285506 10.236688 0.000000 46 H 8.331787 7.907917 4.774907 7.380382 4.298010 47 H 13.104229 11.229854 4.720162 11.421565 2.460729 48 H 10.349792 10.106275 6.331248 8.969467 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574106084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031139036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000959 -0.000001604 -0.000001123 2 9 0.000000619 -0.000000862 0.000000777 3 9 -0.000000433 0.000000921 0.000001987 4 8 -0.000000363 0.000000626 0.000000528 5 7 0.000000384 -0.000000443 0.000001758 6 7 0.000000067 -0.000000271 -0.000001145 7 7 0.000000072 0.000000462 0.000002220 8 7 0.000000518 -0.000000115 0.000003311 9 7 -0.000000510 0.000000706 -0.000002479 10 6 -0.000000008 0.000000099 0.000000316 11 6 0.000000028 -0.000000134 -0.000000474 12 6 0.000000375 -0.000000545 0.000000932 13 6 -0.000000143 0.000000302 0.000000864 14 6 -0.000000338 0.000000477 -0.000001036 15 6 0.000000277 -0.000000320 -0.000000839 16 6 0.000000085 -0.000000168 0.000000905 17 6 -0.000000631 0.000000978 0.000001079 18 6 0.000000289 -0.000000757 -0.000001419 19 6 0.000000121 0.000000016 0.000001403 20 6 -0.000000709 0.000001217 0.000001492 21 6 0.000000321 -0.000000613 0.000002351 22 6 0.000000760 -0.000001153 -0.000001391 23 6 -0.000000516 0.000000710 0.000001518 24 6 0.000000165 -0.000000382 -0.000001608 25 6 -0.000000273 0.000000007 0.000002627 26 6 0.000000589 -0.000000733 -0.000002046 27 6 -0.000000216 0.000000357 -0.000001569 28 6 0.000000277 -0.000000397 -0.000002547 29 6 -0.000000231 0.000000591 -0.000001518 30 6 -0.000000116 0.000000199 -0.000002082 31 6 -0.000000827 0.000000324 -0.000002083 32 1 0.000000334 -0.000000542 -0.000000512 33 1 0.000000457 -0.000000635 0.000000689 34 1 0.000000717 -0.000000998 0.000000848 35 1 -0.000000610 0.000000846 -0.000001052 36 1 -0.000000513 0.000000732 -0.000000743 37 1 -0.000000276 0.000000301 -0.000001651 38 1 -0.000000456 0.000000663 0.000000975 39 1 -0.000000869 0.000001373 0.000000980 40 1 0.000000281 -0.000000362 0.000001430 41 1 -0.000001079 0.000001748 0.000001675 42 1 0.000000854 -0.000001112 0.000002355 43 1 0.000001086 -0.000001771 -0.000001647 44 1 -0.000000269 0.000000655 0.000003302 45 1 0.000000745 -0.000001268 -0.000002266 46 1 -0.000000501 0.000000603 -0.000001047 47 1 0.000000346 -0.000000805 -0.000002656 48 1 -0.000000840 0.000001078 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000060 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= 8.64D-12 DEPred=-8.06D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00124 0.00248 0.00360 0.00397 0.00592 Eigenvalues --- 0.00740 0.01020 0.01304 0.01424 0.01515 Eigenvalues --- 0.01813 0.01891 0.01907 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02153 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02203 0.02208 0.02222 Eigenvalues --- 0.02244 0.02251 0.02256 0.02271 0.02385 Eigenvalues --- 0.02453 0.02492 0.02515 0.02792 0.04042 Eigenvalues --- 0.04854 0.05128 0.05227 0.05622 0.05657 Eigenvalues --- 0.05687 0.05783 0.06178 0.06661 0.06765 Eigenvalues --- 0.07855 0.08044 0.08456 0.09160 0.12709 Eigenvalues --- 0.14392 0.15353 0.15652 0.15948 0.15992 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16009 Eigenvalues --- 0.16048 0.16098 0.16257 0.16462 0.17115 Eigenvalues --- 0.17424 0.19654 0.20583 0.21833 0.22181 Eigenvalues --- 0.22647 0.22778 0.23262 0.23898 0.24015 Eigenvalues --- 0.24603 0.24644 0.24911 0.24976 0.25000 Eigenvalues --- 0.25271 0.25493 0.25877 0.26553 0.27502 Eigenvalues --- 0.28004 0.28868 0.29793 0.31400 0.32139 Eigenvalues --- 0.32742 0.33773 0.34206 0.34416 0.34454 Eigenvalues --- 0.34469 0.34623 0.34898 0.35089 0.35342 Eigenvalues --- 0.35360 0.35412 0.35465 0.35522 0.35547 Eigenvalues --- 0.35620 0.35897 0.35928 0.36042 0.36436 Eigenvalues --- 0.36898 0.41061 0.41622 0.42333 0.42785 Eigenvalues --- 0.43371 0.44720 0.44938 0.45308 0.46169 Eigenvalues --- 0.46537 0.46666 0.47329 0.47465 0.47615 Eigenvalues --- 0.48997 0.49322 0.49595 0.50055 0.52253 Eigenvalues --- 0.52720 0.53844 0.55165 0.56477 0.60640 Eigenvalues --- 0.64436 0.66461 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.23431744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28542 0.71458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.363661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645136 2.625602 2 9 0 -3.560382 -0.997026 1.758465 3 9 0 -6.956539 -0.901354 -1.468941 4 8 0 -0.770052 0.266332 -1.211785 5 7 0 -2.127416 1.985369 0.758440 6 7 0 1.553464 -1.072888 0.258503 7 7 0 -1.847156 2.694286 -0.356572 8 7 0 -3.715129 3.485899 0.629590 9 7 0 8.604801 0.948096 -1.738059 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874991 -1.587787 0.300828 12 6 0 -1.371150 0.792301 1.060040 13 6 0 -2.971508 -0.418699 -0.465824 14 6 0 -0.802828 -2.540061 -0.894123 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792077 0.472931 17 6 0 -3.419120 -0.218002 -1.772634 18 6 0 2.652042 -0.969276 1.079840 19 6 0 -5.274920 -0.960549 0.168012 20 6 0 -4.754762 -0.376491 -2.130781 21 6 0 -3.248274 2.459374 1.322250 22 6 0 2.407036 -1.242429 2.403199 23 6 0 -5.662750 -0.745291 -1.148039 24 6 0 3.938455 -0.572861 0.494677 25 6 0 -2.827850 3.582711 -0.387821 26 6 0 5.135989 -0.650120 1.222204 27 6 0 3.975502 -0.100862 -0.826449 28 6 0 6.337636 -0.258595 0.653765 29 6 0 5.172011 0.291846 -1.406242 30 6 0 6.360798 0.216235 -0.666398 31 6 0 7.597639 0.619472 -1.257419 32 1 0 -1.535686 -2.012695 1.063686 33 1 0 -0.318983 1.059881 1.182460 34 1 0 -1.749379 0.384427 1.996081 35 1 0 -0.130769 -2.138350 -1.653803 36 1 0 -1.793456 -2.675389 -1.336230 37 1 0 -0.427953 -3.516443 -0.576265 38 1 0 -0.979131 1.217320 -1.286374 39 1 0 -2.686998 0.064206 -2.521123 40 1 0 -5.989051 -1.246855 0.931385 41 1 0 -5.092931 -0.218763 -3.149159 42 1 0 -3.672761 2.036719 2.221838 43 1 0 3.089897 -1.218577 3.241062 44 1 0 -2.894425 4.325751 -1.170350 45 1 0 5.135245 -1.030758 2.238680 46 1 0 3.048578 -0.045138 -1.387236 47 1 0 7.260729 -0.322567 1.220855 48 1 0 5.194283 0.658973 -2.427373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550898 4.266662 6.300971 0.000000 5 N 4.998584 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058429 4.811627 7 N 5.874077 4.586318 6.346005 2.790431 1.350688 8 N 7.092965 4.625465 5.844533 4.736006 2.188384 9 N 9.346485 12.806283 15.673168 9.414332 11.067472 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594504 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952460 4.125686 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985434 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249441 9.941112 4.299884 5.628183 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881048 3.497770 5.730311 4.168015 1.341226 22 C 1.713114 6.007161 10.138359 5.043645 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616406 11.075405 5.078022 6.588544 25 C 7.018630 5.110493 6.190455 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453333 7.740668 27 C 4.966002 8.017135 10.980123 4.775312 6.641524 28 C 6.079131 9.986812 13.477911 7.367161 8.758050 29 C 6.285010 9.377167 12.187263 5.945299 7.799712 30 C 6.760638 10.285027 13.388224 7.151852 8.786909 31 C 8.185520 11.670907 14.634949 8.375264 10.025271 32 H 2.798283 2.369324 6.085632 3.310276 4.053127 33 H 3.249182 3.881921 7.411715 2.562342 2.075271 34 H 3.285817 2.290111 6.385462 3.356103 2.058563 35 H 4.398230 4.970759 6.939414 2.527164 5.177893 36 H 4.823026 3.939044 5.460973 3.117141 5.120727 37 H 3.893262 4.648714 7.089287 3.851014 5.910969 38 H 5.148867 4.564782 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600402 4.761934 5.377900 42 H 5.774124 3.070985 5.747810 4.832158 2.128911 43 H 2.450278 6.817139 11.100253 6.077171 6.606742 44 H 7.961943 6.111743 6.626654 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961371 8.002148 46 H 4.890285 7.381049 10.042019 3.835327 5.959681 47 H 6.784024 10.855430 14.481046 8.411777 9.678722 48 H 7.108608 9.844173 12.288030 6.099600 8.094196 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602104 10.686492 12.799488 0.000000 10 C 3.187328 2.945738 4.381778 10.297829 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560163 2.418867 3.596525 10.362106 1.549720 13 C 4.629038 3.311613 4.122959 11.725940 1.531752 14 C 3.005538 5.364510 6.864065 10.068911 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146863 4.286420 12.850320 2.570504 17 C 5.439020 3.599684 4.424611 12.080383 2.544383 18 C 1.375573 5.977270 7.784097 6.859462 4.378854 19 C 6.829908 5.038112 4.734649 14.139403 3.860908 20 C 6.781399 4.586029 4.859891 13.430812 3.839489 21 C 6.055173 2.199263 1.323437 12.334701 3.505948 22 C 2.314530 6.419674 7.936226 7.769216 4.751674 23 C 7.359309 5.197679 4.985595 14.379802 4.327128 24 C 2.448262 6.698670 8.664242 5.391958 5.478789 25 C 6.425594 1.323645 1.353426 11.809736 4.038820 26 C 3.733890 7.902019 9.787755 4.832195 6.777294 27 C 2.826344 6.475878 8.609920 4.833400 5.519628 28 C 4.869045 8.759630 10.727530 3.509554 7.870322 29 C 4.210434 7.492813 9.660634 3.510671 6.812399 30 C 5.062384 8.579466 10.672141 2.592225 7.888487 31 C 6.457101 9.711876 11.821841 1.163351 9.204205 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984704 2.715735 4.210111 9.390200 2.164436 34 H 4.006459 3.298482 3.917984 11.021369 2.202750 35 H 2.762022 5.289912 7.049376 9.265173 2.817257 36 H 4.038944 5.458574 6.746759 11.018842 2.762237 37 H 3.254814 6.374603 7.828947 10.142610 3.496949 38 H 3.747764 1.949213 4.037705 9.598346 1.929526 39 H 5.196232 3.508268 4.763616 11.353378 2.707017 40 H 7.574469 5.860607 5.259350 14.997476 4.724718 41 H 7.517730 5.178751 5.468255 13.819575 4.711136 42 H 6.390443 3.226984 2.153410 12.946213 3.905678 43 H 3.358199 7.254513 8.675267 7.739528 5.764975 44 H 7.139373 2.102542 2.149113 11.998461 4.873259 45 H 4.092924 8.328578 10.065708 5.636323 7.080233 46 H 2.449508 5.703940 7.891992 5.655193 4.724450 47 H 5.836264 9.723336 11.632862 3.489454 8.857166 48 H 4.844464 7.616599 9.834335 3.491472 7.135327 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391995 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496542 6.151306 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511371 6.978103 5.317745 3.577391 25 C 5.569735 3.464775 4.004748 6.468802 6.134982 26 C 6.153051 6.667064 8.284595 6.581814 4.721999 27 C 5.197017 5.739623 6.963622 5.365325 4.113422 28 C 7.342568 7.790688 9.377595 7.654232 5.969710 29 C 6.558456 7.010418 8.228376 6.631793 5.498998 30 C 7.519751 7.943265 9.356031 7.678969 6.297372 31 C 8.893008 9.264969 10.649474 8.982343 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066962 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648165 6.477661 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560431 43 H 4.949912 5.357371 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797093 7.182649 6.979107 45 H 6.339439 6.859002 8.567871 6.881364 4.849452 46 H 4.541334 5.120982 6.101638 4.615314 3.704766 47 H 8.284756 8.705063 10.370767 8.626202 6.868522 48 H 7.023325 7.435370 8.466948 6.967784 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095831 6.828480 4.139497 4.715406 22 C 6.643319 7.240934 1.373288 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707174 1.467795 9.227313 9.083150 25 C 4.593754 4.088120 7.273502 5.190214 4.735629 26 C 9.101695 9.074451 2.508411 10.468750 10.447217 27 C 8.044977 7.455832 2.477827 9.343358 8.831465 28 C 10.286771 10.054021 3.777593 11.643889 11.437171 29 C 9.360565 8.614042 3.757830 10.638851 9.975593 30 C 10.406319 9.851858 4.267277 11.724802 11.227262 31 C 11.745569 11.060551 5.696124 13.047264 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911256 4.165833 4.695158 4.192880 5.161619 35 H 4.560454 3.809870 4.072294 5.582877 4.971214 36 H 3.376474 2.978588 5.339539 4.162212 3.832176 37 H 4.562154 4.610651 4.326328 5.529886 5.567504 38 H 3.982753 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593899 7.095301 3.970986 5.093093 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474727 4.613430 7.991493 5.950036 5.147267 45 H 9.242328 9.483057 2.740983 10.614336 10.832012 46 H 7.264321 6.481476 2.664157 8.516889 7.845685 47 H 11.229207 11.091938 4.655977 12.595952 12.474310 48 H 9.686971 8.682654 4.627605 10.907020 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844005 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229359 7.989398 0.000000 26 C 8.942865 3.031958 11.056214 1.403336 9.161429 27 C 7.959564 3.767477 9.665123 1.403399 7.748982 28 C 9.986186 4.413396 12.144654 2.424900 9.992331 29 C 9.112851 4.950852 10.887349 2.425464 8.710038 30 C 10.065817 5.213670 12.071545 2.799734 9.789894 31 C 11.299282 6.618849 13.330883 4.228608 10.873262 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771209 6.102926 4.611364 3.889071 34 H 2.646912 4.481985 5.145505 5.960039 4.132204 35 H 6.301968 4.868510 5.727061 4.860587 6.450388 36 H 5.962366 5.803519 4.328063 6.373983 6.413523 37 H 6.875243 4.699521 5.950572 5.373743 7.496200 38 H 3.673776 5.579376 5.080085 5.528069 3.133726 39 H 4.563265 7.204542 3.375758 7.307362 4.117123 40 H 4.626096 8.524115 2.163803 9.959938 5.920997 41 H 5.528895 9.387549 2.146254 9.745198 5.216013 42 H 1.080780 6.910111 4.801636 8.229435 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440432 44 H 3.133947 8.478229 5.777507 8.570704 1.081153 45 H 9.127117 2.741350 11.320249 2.164144 9.570449 46 H 7.298236 4.026472 8.742692 2.147550 6.978004 47 H 10.871460 5.079608 13.145595 3.409910 10.937023 48 H 9.411583 5.892241 11.021970 3.410703 8.778533 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131959 8.076763 7.510304 8.385451 33 H 5.716853 4.881152 6.806502 6.119010 6.982084 34 H 7.005531 6.401284 8.222840 7.712977 8.537684 35 H 6.182636 4.658040 7.120296 5.838375 6.975634 36 H 7.659277 6.337898 8.712958 7.571468 8.677674 37 H 6.512123 5.578459 7.609188 6.822868 7.747783 38 H 6.868405 5.147574 7.712168 6.221529 7.433780 39 H 8.701833 6.876633 9.572259 7.940958 9.237193 40 H 11.144828 10.183104 12.369355 11.506582 12.538434 41 H 11.132192 9.361911 12.046646 10.424372 11.727798 42 H 9.263501 8.506306 10.389194 9.717898 10.598508 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745315 8.179797 10.467788 9.021942 10.139095 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295775 3.306841 0.000000 34 H 9.899861 2.580934 1.778833 0.000000 35 H 8.215290 3.061753 4.278843 4.722918 0.000000 36 H 9.952638 2.503040 4.740265 4.524236 1.775893 37 H 9.054275 2.485512 4.903849 4.855916 1.774415 38 H 8.597630 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483935 40 H 13.887843 4.520672 6.126478 4.665778 6.465094 41 H 12.858145 5.798297 6.571791 6.165766 5.526659 42 H 11.880056 4.722939 3.644495 2.545669 6.708018 43 H 6.628310 5.173742 4.587992 5.247684 5.931136 44 H 11.127781 6.856602 4.778548 5.183768 7.046710 45 H 4.583595 6.844424 5.935906 7.032755 6.641467 46 H 4.599186 5.558217 4.377771 5.886573 3.815867 47 H 2.672600 8.958692 7.704848 9.070990 8.136029 48 H 2.673289 8.038519 6.602100 8.237521 6.064619 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115730 4.659057 2.402309 0.000000 40 H 4.978535 6.192726 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738740 2.502602 4.302423 42 H 6.196418 7.013970 4.498290 5.230509 4.220465 43 H 6.849894 5.676921 6.556543 8.259590 9.368175 44 H 7.089120 8.242356 3.652966 4.475308 6.711776 45 H 7.968168 6.712057 7.407121 9.221831 11.202932 46 H 5.510546 4.979347 4.222133 5.847606 9.407384 47 H 9.698079 8.517412 8.749442 10.635284 13.285134 48 H 7.819020 7.243634 6.302751 7.904248 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430399 7.574253 0.000000 44 H 5.422336 4.165623 9.274278 0.000000 45 H 11.588949 9.326878 2.285497 10.236663 0.000000 46 H 8.331788 7.907967 4.774914 7.380447 4.298010 47 H 13.104226 11.229844 4.720160 11.421554 2.460728 48 H 10.349791 10.106325 6.331254 8.969536 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571361135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028394137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2330 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1463 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000882 -0.000001438 -0.000001120 2 9 0.000000591 -0.000000843 0.000000708 3 9 -0.000000517 0.000000915 0.000001960 4 8 -0.000000405 0.000000652 0.000000430 5 7 0.000000391 -0.000000350 0.000001688 6 7 0.000000126 -0.000000193 -0.000001055 7 7 -0.000000100 0.000000238 0.000002177 8 7 0.000000294 -0.000000132 0.000003107 9 7 -0.000000532 0.000000706 -0.000002473 10 6 -0.000000027 0.000000089 0.000000434 11 6 0.000000093 -0.000000148 -0.000000480 12 6 0.000000374 -0.000000499 0.000000918 13 6 -0.000000154 0.000000289 0.000000843 14 6 -0.000000359 0.000000467 -0.000001014 15 6 0.000000222 -0.000000486 -0.000000852 16 6 0.000000157 -0.000000179 0.000001012 17 6 -0.000000611 0.000000991 0.000001078 18 6 0.000000434 -0.000000645 -0.000001377 19 6 0.000000049 0.000000024 0.000001342 20 6 -0.000000751 0.000001206 0.000001471 21 6 0.000000553 -0.000000702 0.000002443 22 6 0.000000816 -0.000001277 -0.000001518 23 6 -0.000000399 0.000000720 0.000001590 24 6 0.000000137 -0.000000369 -0.000001654 25 6 -0.000000013 0.000000160 0.000002817 26 6 0.000000356 -0.000000779 -0.000002114 27 6 -0.000000272 0.000000306 -0.000001338 28 6 0.000000238 -0.000000530 -0.000002250 29 6 -0.000000549 0.000000605 -0.000001632 30 6 -0.000000215 0.000000184 -0.000002062 31 6 -0.000000396 0.000000464 -0.000002285 32 1 0.000000333 -0.000000533 -0.000000502 33 1 0.000000433 -0.000000630 0.000000687 34 1 0.000000711 -0.000001015 0.000000830 35 1 -0.000000606 0.000000854 -0.000001054 36 1 -0.000000520 0.000000724 -0.000000754 37 1 -0.000000271 0.000000294 -0.000001662 38 1 -0.000000404 0.000000668 0.000000994 39 1 -0.000000857 0.000001363 0.000000983 40 1 0.000000302 -0.000000358 0.000001445 41 1 -0.000001079 0.000001746 0.000001674 42 1 0.000000804 -0.000001100 0.000002394 43 1 0.000001094 -0.000001776 -0.000001683 44 1 -0.000000300 0.000000668 0.000003287 45 1 0.000000770 -0.000001308 -0.000002294 46 1 -0.000000454 0.000000647 -0.000001051 47 1 0.000000438 -0.000000827 -0.000002657 48 1 -0.000000804 0.000001141 -0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001111 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 0.000000020 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= 1.50D-11 DEPred=-2.36D-11 R=-6.35D-01 Trust test=-6.35D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00156 0.00266 0.00356 0.00379 0.00580 Eigenvalues --- 0.00744 0.01009 0.01228 0.01424 0.01516 Eigenvalues --- 0.01815 0.01894 0.01901 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02155 0.02165 0.02170 Eigenvalues --- 0.02180 0.02197 0.02202 0.02209 0.02222 Eigenvalues --- 0.02244 0.02249 0.02256 0.02269 0.02348 Eigenvalues --- 0.02436 0.02496 0.02512 0.02789 0.04040 Eigenvalues --- 0.04855 0.05125 0.05217 0.05604 0.05655 Eigenvalues --- 0.05688 0.05775 0.06122 0.06643 0.06774 Eigenvalues --- 0.07801 0.08033 0.08449 0.09158 0.12713 Eigenvalues --- 0.14235 0.15210 0.15690 0.15945 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16049 0.16100 0.16256 0.16457 0.17129 Eigenvalues --- 0.17356 0.19668 0.20630 0.21672 0.22160 Eigenvalues --- 0.22612 0.22741 0.23251 0.23893 0.23983 Eigenvalues --- 0.24565 0.24653 0.24910 0.24977 0.24999 Eigenvalues --- 0.25275 0.25489 0.25875 0.26530 0.27486 Eigenvalues --- 0.28007 0.28854 0.29785 0.31406 0.32081 Eigenvalues --- 0.32734 0.33666 0.34206 0.34410 0.34452 Eigenvalues --- 0.34463 0.34624 0.34900 0.35107 0.35342 Eigenvalues --- 0.35361 0.35395 0.35462 0.35522 0.35550 Eigenvalues --- 0.35632 0.35897 0.35929 0.36035 0.36427 Eigenvalues --- 0.36893 0.41144 0.41696 0.42325 0.42760 Eigenvalues --- 0.43378 0.44646 0.44930 0.45276 0.45986 Eigenvalues --- 0.46485 0.46548 0.47156 0.47456 0.47606 Eigenvalues --- 0.48866 0.49240 0.49566 0.50076 0.52270 Eigenvalues --- 0.52723 0.53794 0.55131 0.56517 0.60533 Eigenvalues --- 0.64309 0.66414 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.55188351D-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= 1.56320196D-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 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 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0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000021 0.000004 NO Predicted change in Energy=-3.590830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645145 2.625603 2 9 0 -3.560380 -0.997018 1.758471 3 9 0 -6.956542 -0.901354 -1.468930 4 8 0 -0.770053 0.266320 -1.211791 5 7 0 -2.127408 1.985371 0.758427 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847146 2.694282 -0.356588 8 7 0 -3.715115 3.485907 0.629571 9 7 0 8.604794 0.948121 -1.738050 10 6 0 -1.495739 -0.219748 -0.106956 11 6 0 -0.874993 -1.587790 0.300831 12 6 0 -1.371145 0.792302 1.060032 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802832 -2.540070 -0.894115 15 6 0 0.486434 -1.413602 0.912339 16 6 0 -3.933701 -0.792074 0.472936 17 6 0 -3.419123 -0.218010 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960545 0.168020 20 6 0 -4.754766 -0.376499 -2.130776 21 6 0 -3.248264 2.459383 1.322236 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745292 -1.148031 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827837 3.582710 -0.387841 26 6 0 5.135992 -0.650153 1.222193 27 6 0 3.975493 -0.100825 -0.826434 28 6 0 6.337637 -0.258622 0.653757 29 6 0 5.172001 0.291890 -1.406225 30 6 0 6.360793 0.216247 -0.666392 31 6 0 7.597633 0.619491 -1.257411 32 1 0 -1.535689 -2.012695 1.063692 33 1 0 -0.318978 1.059879 1.182451 34 1 0 -1.749375 0.384434 1.996075 35 1 0 -0.130772 -2.138363 -1.653798 36 1 0 -1.793461 -2.675398 -1.336222 37 1 0 -0.427958 -3.516452 -0.576253 38 1 0 -0.979128 1.217309 -1.286383 39 1 0 -2.687002 0.064192 -2.521125 40 1 0 -5.989051 -1.246845 0.931396 41 1 0 -5.092937 -0.218775 -3.149155 42 1 0 -3.672752 2.036733 2.221826 43 1 0 3.089898 -1.218583 3.241061 44 1 0 -2.894410 4.325747 -1.170373 45 1 0 5.135252 -1.030823 2.238658 46 1 0 3.048565 -0.045077 -1.387212 47 1 0 7.260735 -0.322620 1.220837 48 1 0 5.194268 0.659047 -2.427345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998593 3.456608 6.051020 2.946066 0.000000 6 N 2.562269 5.329825 8.685254 3.058428 4.811620 7 N 5.874085 4.586320 6.346009 2.790430 1.350688 8 N 7.092975 4.625469 5.844538 4.736005 2.188384 9 N 9.346484 12.806275 15.673167 9.414328 11.067450 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594513 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125687 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249438 9.941112 4.299885 5.628179 19 C 6.549094 2.338913 2.347543 4.868563 4.351303 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881058 3.497774 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043650 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616402 11.075405 5.078021 6.588534 25 C 7.018639 5.110497 6.190460 3.988961 2.087109 26 C 4.704941 8.719793 12.390909 6.453338 7.740675 27 C 4.966001 8.017124 10.980121 4.775302 6.641491 28 C 6.079131 9.986810 13.477912 7.367164 8.758051 29 C 6.285008 9.377157 12.187261 5.945290 7.799678 30 C 6.760637 10.285020 13.388223 7.151848 8.786892 31 C 8.185519 11.670900 14.634949 8.375260 10.025251 32 H 2.798282 2.369323 6.085631 3.310276 4.053128 33 H 3.249192 3.881921 7.411715 2.562343 2.075271 34 H 3.285826 2.290110 6.385460 3.356103 2.058564 35 H 4.398227 4.970760 6.939417 2.527163 5.177892 36 H 4.823023 3.939047 5.460975 3.117139 5.120727 37 H 3.893256 4.648715 7.089289 3.851013 5.910969 38 H 5.148873 4.564783 6.344410 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841813 40 H 6.966788 2.577772 2.610933 5.841306 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377901 42 H 5.774134 3.070988 5.747810 4.832158 2.128912 43 H 2.450279 6.817138 11.100253 6.077176 6.606745 44 H 7.961951 6.111748 6.626661 4.581872 3.128245 45 H 4.438191 8.708946 12.648101 6.961380 8.002171 46 H 4.890283 7.381034 10.042015 3.835308 5.959629 47 H 6.784024 10.855431 14.481048 8.411783 9.678733 48 H 7.108606 9.844159 12.288027 6.099585 8.094147 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686467 12.799459 0.000000 10 C 3.187325 2.945738 4.381778 10.297823 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560157 2.418866 3.596525 10.362090 1.549720 13 C 4.629036 3.311615 4.122961 11.725935 1.531752 14 C 3.005541 5.364510 6.864066 10.068919 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498527 4.146866 4.286425 12.850315 2.570504 17 C 5.439020 3.599686 4.424613 12.080382 2.544383 18 C 1.375573 5.977265 7.784093 6.859462 4.378854 19 C 6.829907 5.038116 4.734655 14.139399 3.860908 20 C 6.781399 4.586032 4.859894 13.430811 3.839489 21 C 6.055167 2.199263 1.323437 12.334677 3.505949 22 C 2.314530 6.419677 7.936229 7.769215 4.751676 23 C 7.359308 5.197682 4.985600 14.379800 4.327128 24 C 2.448262 6.698659 8.664231 5.391957 5.478786 25 C 6.425586 1.323645 1.353426 11.809707 4.038821 26 C 3.733888 7.902026 9.787762 4.832195 6.777296 27 C 2.826347 6.475840 8.609881 4.833400 5.519617 28 C 4.869044 8.759630 10.727530 3.509554 7.870323 29 C 4.210436 7.492774 9.660592 3.510671 6.812388 30 C 5.062384 8.579447 10.672119 2.592225 7.888482 31 C 6.457101 9.711853 11.821815 1.163351 9.204199 32 H 3.327824 4.926442 5.930681 10.929116 2.141651 33 H 2.984696 2.715734 4.210111 9.390182 2.164436 34 H 4.006454 3.298482 3.917985 11.021354 2.202750 35 H 2.762025 5.289911 7.049376 9.265182 2.817257 36 H 4.038946 5.458574 6.746761 11.018850 2.762237 37 H 3.254819 6.374603 7.828949 10.142623 3.496949 38 H 3.747760 1.949211 4.037703 9.598334 1.929526 39 H 5.196232 3.508269 4.763616 11.353378 2.707017 40 H 7.574467 5.860611 5.259356 14.997471 4.724718 41 H 7.517731 5.178754 5.468257 13.819576 4.711136 42 H 6.390438 3.226984 2.153410 12.946190 3.905678 43 H 3.358199 7.254516 8.675270 7.739524 5.764977 44 H 7.139365 2.102542 2.149113 11.998429 4.873259 45 H 4.092919 8.328601 10.065734 5.636324 7.080239 46 H 2.449513 5.703881 7.891934 5.655193 4.724433 47 H 5.836261 9.723346 11.632874 3.489454 8.857169 48 H 4.844467 7.616543 9.834276 3.491472 7.135312 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485193 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391992 5.858030 4.277853 2.217055 19 C 4.446396 4.371226 2.449705 4.860309 5.826876 20 C 4.736304 4.795439 2.440053 4.672060 6.148683 21 C 4.801593 2.524179 3.399576 5.990565 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511364 6.978102 5.317748 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134981 26 C 6.153049 6.667069 8.284596 6.581807 4.721997 27 C 5.197019 5.739597 6.963615 5.365342 4.113423 28 C 7.342567 7.790689 9.377595 7.654229 5.969709 29 C 6.558459 7.010393 8.228369 6.631809 5.498999 30 C 7.519752 7.943252 9.356027 7.678975 6.297372 31 C 8.893008 9.264955 10.649470 8.982351 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863491 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738429 3.884109 2.130352 3.602698 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707339 6.236398 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797096 7.182649 6.979106 45 H 6.339434 6.859020 8.567875 6.881347 4.849448 46 H 4.541339 5.120942 6.101627 4.615343 3.704769 47 H 8.284753 8.705071 10.370770 8.626194 6.868520 48 H 7.023329 7.435335 8.466937 6.967808 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095832 6.828475 4.139499 4.715407 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875235 7.707174 1.467794 9.227311 9.083151 25 C 4.593758 4.088122 7.273498 5.190218 4.735632 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044970 7.455828 2.477827 9.343352 8.831462 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360557 8.614038 3.757829 10.638845 9.975591 30 C 10.406314 9.851857 4.267277 11.724799 11.227262 31 C 11.745564 11.060550 5.696124 13.047260 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911255 4.165832 4.695155 4.192878 5.161617 35 H 4.560456 3.809872 4.072294 5.582879 4.971217 36 H 3.376476 2.978588 5.339539 4.162215 3.832177 37 H 4.562155 4.610651 4.326329 5.529887 5.567505 38 H 3.982754 2.872308 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335995 4.593898 7.095297 3.970987 5.093092 43 H 7.561440 8.276813 2.219176 8.915176 9.544868 44 H 5.474731 4.613433 7.991488 5.950042 5.147272 45 H 9.242331 9.483060 2.740982 10.614338 10.832015 46 H 7.264309 6.481469 2.664157 8.516880 7.845680 47 H 11.229209 11.091941 4.655976 12.595953 12.474312 48 H 9.686960 8.682648 4.627605 10.907012 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843995 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229363 7.989387 0.000000 26 C 8.942872 3.031959 11.056215 1.403335 9.161436 27 C 7.959530 3.767475 9.665120 1.403399 7.748942 28 C 9.986186 4.413396 12.144655 2.424900 9.992331 29 C 9.112815 4.950849 10.887345 2.425463 8.709995 30 C 10.065797 5.213669 12.071544 2.799734 9.789872 31 C 11.299259 6.618847 13.330882 4.228607 10.873235 32 H 4.795752 4.234697 4.850843 5.688860 5.923272 33 H 3.249441 3.771212 6.102926 4.611354 3.889070 34 H 2.646912 4.481987 5.145503 5.960033 4.132204 35 H 6.301968 4.868509 5.727063 4.860591 6.450387 36 H 5.962368 5.803518 4.328064 6.373986 6.413524 37 H 6.875244 4.699519 5.950573 5.373748 7.496200 38 H 3.673775 5.579380 5.080087 5.528064 3.133724 39 H 4.563264 7.204545 3.375758 7.307363 4.117123 40 H 4.626099 8.524113 2.163803 9.959935 5.921002 41 H 5.528895 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910114 4.801636 8.229426 3.148696 43 H 7.575066 1.081149 9.802909 2.946119 8.440435 44 H 3.133947 8.478232 5.777513 8.570693 1.081153 45 H 9.127141 2.741353 11.320251 2.164144 9.570474 46 H 7.298183 4.026468 8.742686 2.147550 6.977943 47 H 10.871471 5.079610 13.145596 3.409910 10.937035 48 H 9.411531 5.892237 11.021965 3.410703 8.778471 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716860 4.881120 6.806504 6.118979 6.982068 34 H 7.005536 6.401261 8.222840 7.712954 8.537672 35 H 6.182629 4.658059 7.120292 5.838393 6.975641 36 H 7.659270 6.337913 8.712955 7.571483 8.677680 37 H 6.512114 5.578484 7.609183 6.822893 7.747794 38 H 6.868410 5.147553 7.712170 6.221507 7.433771 39 H 8.701836 6.876630 9.572261 7.940955 9.237193 40 H 11.144828 10.183097 12.369354 11.506575 12.538429 41 H 11.132194 9.361911 12.046649 10.424372 11.727799 42 H 9.263508 8.506274 10.389196 9.717865 10.598490 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745322 8.179755 10.467788 9.021896 10.139071 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295758 3.306841 0.000000 34 H 9.899847 2.580935 1.778833 0.000000 35 H 8.215298 3.061753 4.278841 4.722918 0.000000 36 H 9.952645 2.503040 4.740265 4.524237 1.775893 37 H 9.054287 2.485512 4.903848 4.855916 1.774415 38 H 8.597619 4.033056 2.560415 3.472967 3.480695 39 H 10.376851 4.299987 4.507261 4.624586 3.483937 40 H 13.887839 4.520670 6.126478 4.665776 6.465096 41 H 12.858147 5.798296 6.571792 6.165765 5.526662 42 H 11.880036 4.722942 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587996 5.247687 5.931135 44 H 11.127752 6.856603 4.778548 5.183768 7.046709 45 H 4.583596 6.844419 5.935927 7.032772 6.641450 46 H 4.599186 5.558222 4.377721 5.886539 3.815901 47 H 2.672600 8.958689 7.704857 9.070997 8.136020 48 H 2.673289 8.038523 6.602058 8.237490 6.064646 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659057 2.402311 0.000000 40 H 4.978537 6.192727 6.007490 4.954014 0.000000 41 H 4.495360 6.265502 4.738743 2.502602 4.302423 42 H 6.196420 7.013972 4.498289 5.230507 4.220467 43 H 6.849892 5.676919 6.556546 8.259593 9.368173 44 H 7.089120 8.242356 3.652964 4.475310 6.711782 45 H 7.968152 6.712033 7.407135 9.221835 11.202933 46 H 5.510572 4.979389 4.222096 5.847600 9.407375 47 H 9.698071 8.517400 8.749450 10.635288 13.285134 48 H 7.819043 7.243670 6.302719 7.904243 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430401 7.574257 0.000000 44 H 5.422341 4.165623 9.274281 0.000000 45 H 11.588951 9.326903 2.285506 10.236689 0.000000 46 H 8.331787 7.907919 4.774907 7.380384 4.298009 47 H 13.104229 11.229856 4.720162 11.421566 2.460729 48 H 10.349791 10.106278 6.331248 8.969469 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572677164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029710215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2132 1021. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3446 2652. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000881 -0.000001329 -0.000001061 2 9 0.000000610 -0.000000858 0.000000774 3 9 -0.000000453 0.000000920 0.000001981 4 8 -0.000000346 0.000000573 0.000000512 5 7 0.000000354 -0.000000436 0.000001981 6 7 0.000000032 -0.000000144 -0.000001117 7 7 -0.000000008 0.000000229 0.000001871 8 7 0.000000399 -0.000000492 0.000003116 9 7 -0.000000633 0.000000666 -0.000002420 10 6 -0.000000011 0.000000061 0.000000323 11 6 0.000000025 -0.000000132 -0.000000510 12 6 0.000000415 -0.000000618 0.000000918 13 6 -0.000000160 0.000000320 0.000000853 14 6 -0.000000349 0.000000470 -0.000001055 15 6 0.000000388 -0.000000546 -0.000000887 16 6 0.000000086 -0.000000164 0.000000920 17 6 -0.000000616 0.000000982 0.000001091 18 6 0.000000199 -0.000000657 -0.000001448 19 6 0.000000123 0.000000018 0.000001406 20 6 -0.000000708 0.000001220 0.000001482 21 6 0.000000335 -0.000000410 0.000002384 22 6 0.000000821 -0.000001387 -0.000001391 23 6 -0.000000501 0.000000710 0.000001538 24 6 0.000000190 -0.000000354 -0.000001582 25 6 -0.000000144 0.000000434 0.000002995 26 6 0.000000534 -0.000000760 -0.000002040 27 6 -0.000000263 0.000000354 -0.000001547 28 6 0.000000235 -0.000000480 -0.000002317 29 6 -0.000000426 0.000000587 -0.000001629 30 6 -0.000000271 0.000000160 -0.000002017 31 6 -0.000000328 0.000000486 -0.000002323 32 1 0.000000333 -0.000000532 -0.000000496 33 1 0.000000484 -0.000000622 0.000000690 34 1 0.000000711 -0.000001000 0.000000845 35 1 -0.000000615 0.000000844 -0.000001042 36 1 -0.000000507 0.000000727 -0.000000744 37 1 -0.000000275 0.000000304 -0.000001651 38 1 -0.000000458 0.000000702 0.000000988 39 1 -0.000000865 0.000001371 0.000000980 40 1 0.000000285 -0.000000361 0.000001432 41 1 -0.000001083 0.000001750 0.000001665 42 1 0.000000892 -0.000001085 0.000002310 43 1 0.000001100 -0.000001792 -0.000001649 44 1 -0.000000264 0.000000633 0.000003284 45 1 0.000000752 -0.000001274 -0.000002278 46 1 -0.000000488 0.000000612 -0.000001052 47 1 0.000000406 -0.000000803 -0.000002651 48 1 -0.000000815 0.000001106 -0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001111 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 0.000000044 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= -2.05D-11 DEPred=-3.59D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00133 0.00250 0.00359 0.00387 0.00587 Eigenvalues --- 0.00737 0.01020 0.01301 0.01434 0.01516 Eigenvalues --- 0.01814 0.01895 0.01912 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02161 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02202 0.02209 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02269 0.02360 Eigenvalues --- 0.02445 0.02491 0.02513 0.02792 0.04040 Eigenvalues --- 0.04854 0.05113 0.05225 0.05620 0.05656 Eigenvalues --- 0.05687 0.05783 0.06171 0.06658 0.06772 Eigenvalues --- 0.07845 0.08038 0.08454 0.09159 0.12703 Eigenvalues --- 0.14343 0.15327 0.15617 0.15949 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16049 0.16097 0.16261 0.16460 0.17119 Eigenvalues --- 0.17443 0.19667 0.20592 0.21814 0.22173 Eigenvalues --- 0.22638 0.22770 0.23238 0.23887 0.24014 Eigenvalues --- 0.24575 0.24651 0.24914 0.24979 0.25004 Eigenvalues --- 0.25267 0.25500 0.25875 0.26561 0.27475 Eigenvalues --- 0.28028 0.28859 0.29800 0.31407 0.32135 Eigenvalues --- 0.32745 0.33765 0.34206 0.34410 0.34454 Eigenvalues --- 0.34465 0.34626 0.34900 0.35111 0.35342 Eigenvalues --- 0.35360 0.35407 0.35464 0.35522 0.35551 Eigenvalues --- 0.35627 0.35896 0.35930 0.36040 0.36449 Eigenvalues --- 0.36880 0.41259 0.41687 0.42333 0.42781 Eigenvalues --- 0.43157 0.44716 0.44941 0.45312 0.46127 Eigenvalues --- 0.46527 0.46655 0.47232 0.47459 0.47607 Eigenvalues --- 0.48951 0.49309 0.49604 0.50030 0.52290 Eigenvalues --- 0.52733 0.53838 0.55173 0.56495 0.60618 Eigenvalues --- 0.64348 0.66472 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.57907948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25424 0.74576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 -0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.05112 0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 0.00000 -0.00000 0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 -0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 0.00000 -0.00000 2.07401 A47 2.20713 -0.00000 0.00000 -0.00000 0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A55 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 -0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 0.00000 2.08204 A65 2.07604 -0.00000 -0.00000 0.00000 -0.00000 2.07604 A66 2.00420 0.00000 -0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 -0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 -0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A76 2.10199 -0.00000 -0.00000 0.00000 -0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 -0.00000 0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 0.00000 2.09121 A81 2.09516 0.00000 -0.00000 0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D1 0.00520 0.00000 -0.00000 0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00452 D4 3.12567 0.00000 0.00000 -0.00000 0.00000 3.12568 D5 -2.84975 0.00000 -0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76543 -0.00000 -0.00000 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3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 -0.00000 0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D123 -3.14076 0.00000 -0.00000 0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 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=-1.308669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645139 2.625602 2 9 0 -3.560382 -0.997024 1.758467 3 9 0 -6.956539 -0.901354 -1.468939 4 8 0 -0.770052 0.266329 -1.211786 5 7 0 -2.127414 1.985370 0.758436 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847154 2.694285 -0.356576 8 7 0 -3.715126 3.485901 0.629585 9 7 0 8.604800 0.948102 -1.738057 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874992 -1.587787 0.300829 12 6 0 -1.371149 0.792302 1.060038 13 6 0 -2.971508 -0.418699 -0.465823 14 6 0 -0.802829 -2.540062 -0.894121 15 6 0 0.486435 -1.413599 0.912338 16 6 0 -3.933701 -0.792077 0.472932 17 6 0 -3.419120 -0.218004 -1.772634 18 6 0 2.652042 -0.969277 1.079840 19 6 0 -5.274920 -0.960548 0.168014 20 6 0 -4.754763 -0.376493 -2.130779 21 6 0 -3.248272 2.459376 1.322247 22 6 0 2.407036 -1.242431 2.403199 23 6 0 -5.662750 -0.745291 -1.148037 24 6 0 3.938455 -0.572861 0.494678 25 6 0 -2.827848 3.582711 -0.387826 26 6 0 5.135990 -0.650129 1.222201 27 6 0 3.975500 -0.100853 -0.826445 28 6 0 6.337636 -0.258602 0.653763 29 6 0 5.172009 0.291857 -1.406238 30 6 0 6.360797 0.216237 -0.666397 31 6 0 7.597638 0.619477 -1.257417 32 1 0 -1.535687 -2.012695 1.063688 33 1 0 -0.318982 1.059881 1.182458 34 1 0 -1.749378 0.384429 1.996079 35 1 0 -0.130769 -2.138353 -1.653802 36 1 0 -1.793457 -2.675391 -1.336228 37 1 0 -0.427954 -3.516445 -0.576262 38 1 0 -0.979130 1.217317 -1.286376 39 1 0 -2.686999 0.064202 -2.521124 40 1 0 -5.989051 -1.246852 0.931388 41 1 0 -5.092933 -0.218767 -3.149158 42 1 0 -3.672759 2.036722 2.221835 43 1 0 3.089897 -1.218578 3.241062 44 1 0 -2.894423 4.325749 -1.170356 45 1 0 5.135247 -1.030775 2.238674 46 1 0 3.048575 -0.045122 -1.387229 47 1 0 7.260731 -0.322581 1.220850 48 1 0 5.194279 0.658992 -2.427365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550899 4.266662 6.300971 0.000000 5 N 4.998586 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058429 4.811625 7 N 5.874080 4.586318 6.346006 2.790431 1.350688 8 N 7.092968 4.625465 5.844533 4.736005 2.188384 9 N 9.346485 12.806281 15.673168 9.414331 11.067467 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594506 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952459 4.125686 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249440 9.941112 4.299884 5.628182 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881051 3.497771 5.730311 4.168015 1.341226 22 C 1.713114 6.007161 10.138359 5.043646 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616405 11.075405 5.078021 6.588542 25 C 7.018632 5.110494 6.190455 3.988962 2.087109 26 C 4.704941 8.719794 12.390909 6.453335 7.740670 27 C 4.966002 8.017132 10.980122 4.775309 6.641516 28 C 6.079131 9.986811 13.477912 7.367162 8.758051 29 C 6.285009 9.377165 12.187262 5.945297 7.799704 30 C 6.760638 10.285025 13.388223 7.151851 8.786905 31 C 8.185520 11.670905 14.634949 8.375263 10.025266 32 H 2.798283 2.369324 6.085632 3.310276 4.053127 33 H 3.249185 3.881921 7.411715 2.562342 2.075271 34 H 3.285819 2.290110 6.385462 3.356103 2.058563 35 H 4.398229 4.970759 6.939415 2.527164 5.177893 36 H 4.823025 3.939045 5.460974 3.117140 5.120727 37 H 3.893260 4.648714 7.089287 3.851014 5.910969 38 H 5.148869 4.564782 6.344409 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761935 5.377900 42 H 5.774127 3.070986 5.747810 4.832158 2.128911 43 H 2.450279 6.817139 11.100253 6.077172 6.606743 44 H 7.961945 6.111744 6.626655 4.581872 3.128245 45 H 4.438191 8.708943 12.648100 6.961373 8.002155 46 H 4.890285 7.381045 10.042018 3.835322 5.959668 47 H 6.784024 10.855431 14.481047 8.411779 9.678726 48 H 7.108608 9.844169 12.288029 6.099596 8.094184 6 7 8 9 10 6 N 0.000000 7 N 5.112154 0.000000 8 N 6.976984 2.255768 0.000000 9 N 7.602104 10.686486 12.799482 0.000000 10 C 3.187327 2.945738 4.381778 10.297827 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362102 1.549720 13 C 4.629038 3.311613 4.122959 11.725939 1.531752 14 C 3.005539 5.364510 6.864065 10.068913 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498528 4.146864 4.286421 12.850319 2.570504 17 C 5.439020 3.599684 4.424611 12.080383 2.544383 18 C 1.375573 5.977269 7.784097 6.859462 4.378854 19 C 6.829908 5.038113 4.734650 14.139402 3.860908 20 C 6.781399 4.586030 4.859891 13.430812 3.839489 21 C 6.055172 2.199263 1.323437 12.334696 3.505948 22 C 2.314530 6.419675 7.936227 7.769216 4.751674 23 C 7.359309 5.197680 4.985596 14.379801 4.327128 24 C 2.448262 6.698668 8.664240 5.391958 5.478788 25 C 6.425592 1.323645 1.353426 11.809730 4.038820 26 C 3.733889 7.902022 9.787757 4.832195 6.777294 27 C 2.826345 6.475869 8.609910 4.833400 5.519625 28 C 4.869045 8.759631 10.727531 3.509554 7.870322 29 C 4.210435 7.492803 9.660624 3.510672 6.812396 30 C 5.062384 8.579462 10.672136 2.592225 7.888486 31 C 6.457101 9.711871 11.821835 1.163351 9.204203 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984702 2.715734 4.210111 9.390196 2.164436 34 H 4.006458 3.298482 3.917984 11.021365 2.202750 35 H 2.762023 5.289912 7.049376 9.265175 2.817257 36 H 4.038944 5.458574 6.746759 11.018844 2.762237 37 H 3.254815 6.374603 7.828947 10.142613 3.496949 38 H 3.747763 1.949213 4.037704 9.598344 1.929526 39 H 5.196232 3.508268 4.763615 11.353378 2.707017 40 H 7.574468 5.860608 5.259351 14.997475 4.724718 41 H 7.517731 5.178751 5.468255 13.819575 4.711136 42 H 6.390442 3.226984 2.153410 12.946208 3.905678 43 H 3.358199 7.254514 8.675268 7.739527 5.764975 44 H 7.139371 2.102542 2.149113 11.998454 4.873259 45 H 4.092923 8.328584 10.065716 5.636323 7.080234 46 H 2.449509 5.703925 7.891978 5.655193 4.724446 47 H 5.836263 9.723339 11.632866 3.489454 8.857167 48 H 4.844465 7.616586 9.834321 3.491472 7.135323 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664611 4.391994 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186956 6.519529 24 C 4.923101 5.511370 6.978103 5.317746 3.577391 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153051 6.667065 8.284595 6.581812 4.721998 27 C 5.197017 5.739617 6.963620 5.365329 4.113422 28 C 7.342568 7.790689 9.377595 7.654231 5.969710 29 C 6.558457 7.010412 8.228374 6.631796 5.498998 30 C 7.519752 7.943262 9.356030 7.678970 6.297372 31 C 8.893008 9.264966 10.649473 8.982345 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863491 4.219225 3.066962 35 H 2.162769 4.182368 3.526797 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648166 6.477661 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560431 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797093 7.182649 6.979106 45 H 6.339438 6.859007 8.567872 6.881359 4.849451 46 H 4.541335 5.120972 6.101635 4.615322 3.704767 47 H 8.284755 8.705066 10.370768 8.626200 6.868521 48 H 7.023326 7.435362 8.466945 6.967790 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095831 6.828479 4.139497 4.715406 22 C 6.643319 7.240934 1.373287 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875237 7.707175 1.467794 9.227312 9.083150 25 C 4.593754 4.088120 7.273502 5.190214 4.735629 26 C 9.101695 9.074452 2.508410 10.468750 10.447217 27 C 8.044976 7.455831 2.477827 9.343356 8.831464 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360563 8.614041 3.757829 10.638849 9.975593 30 C 10.406318 9.851858 4.267277 11.724802 11.227262 31 C 11.745568 11.060551 5.696124 13.047263 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821227 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911256 4.165833 4.695158 4.192879 5.161618 35 H 4.560455 3.809871 4.072294 5.582878 4.971215 36 H 3.376474 2.978588 5.339539 4.162213 3.832176 37 H 4.562154 4.610650 4.326328 5.529886 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593898 7.095300 3.970986 5.093093 43 H 7.561440 8.276811 2.219177 8.915177 9.544867 44 H 5.474727 4.613430 7.991492 5.950037 5.147267 45 H 9.242328 9.483058 2.740983 10.614337 10.832013 46 H 7.264318 6.481474 2.664157 8.516886 7.845684 47 H 11.229208 11.091939 4.655976 12.595952 12.474310 48 H 9.686968 8.682652 4.627605 10.907018 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844003 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229359 7.989396 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161432 27 C 7.959556 3.767477 9.665122 1.403399 7.748972 28 C 9.986187 4.413396 12.144654 2.424900 9.992332 29 C 9.112843 4.950851 10.887348 2.425464 8.710028 30 C 10.065812 5.213670 12.071545 2.799734 9.789889 31 C 11.299277 6.618848 13.330883 4.228608 10.873256 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771210 6.102926 4.611362 3.889071 34 H 2.646912 4.481986 5.145505 5.960038 4.132204 35 H 6.301968 4.868510 5.727061 4.860588 6.450387 36 H 5.962366 5.803519 4.328063 6.373984 6.413523 37 H 6.875243 4.699521 5.950572 5.373744 7.496200 38 H 3.673776 5.579377 5.080085 5.528068 3.133725 39 H 4.563264 7.204543 3.375758 7.307362 4.117123 40 H 4.626097 8.524114 2.163803 9.959938 5.920998 41 H 5.528895 9.387550 2.146254 9.745198 5.216013 42 H 1.080780 6.910112 4.801635 8.229434 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440433 44 H 3.133947 8.478230 5.777507 8.570702 1.081153 45 H 9.127124 2.741350 11.320250 2.164144 9.570456 46 H 7.298223 4.026471 8.742690 2.147550 6.977989 47 H 10.871463 5.079609 13.145595 3.409910 10.937027 48 H 9.411570 5.892240 11.021968 3.410703 8.778518 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716855 4.881144 6.806503 6.119002 6.982080 34 H 7.005533 6.401279 8.222840 7.712971 8.537681 35 H 6.182634 4.658044 7.120294 5.838379 6.975636 36 H 7.659275 6.337902 8.712957 7.571472 8.677675 37 H 6.512121 5.578465 7.609186 6.822874 7.747786 38 H 6.868407 5.147569 7.712169 6.221523 7.433779 39 H 8.701833 6.876632 9.572259 7.940957 9.237193 40 H 11.144828 10.183102 12.369355 11.506580 12.538433 41 H 11.132193 9.361911 12.046647 10.424372 11.727798 42 H 9.263504 8.506298 10.389195 9.717890 10.598504 43 H 2.930090 4.310245 4.261863 5.311685 5.293931 44 H 9.745318 8.179787 10.467789 9.021931 10.139090 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295771 3.306841 0.000000 34 H 9.899858 2.580934 1.778833 0.000000 35 H 8.215292 3.061753 4.278843 4.722918 0.000000 36 H 9.952639 2.503040 4.740265 4.524236 1.775893 37 H 9.054278 2.485512 4.903849 4.855916 1.774415 38 H 8.597628 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507261 4.624587 3.483936 40 H 13.887842 4.520671 6.126478 4.665777 6.465094 41 H 12.858146 5.798297 6.571791 6.165766 5.526660 42 H 11.880051 4.722940 3.644495 2.545670 6.708018 43 H 6.628309 5.173742 4.587993 5.247685 5.931135 44 H 11.127775 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844423 5.935912 7.032760 6.641463 46 H 4.599187 5.558218 4.377758 5.886564 3.815875 47 H 2.672600 8.958691 7.704851 9.070992 8.136027 48 H 2.673289 8.038520 6.602090 8.237513 6.064626 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659057 2.402309 0.000000 40 H 4.978535 6.192726 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738741 2.502602 4.302423 42 H 6.196418 7.013970 4.498290 5.230508 4.220465 43 H 6.849893 5.676921 6.556544 8.259590 9.368175 44 H 7.089119 8.242356 3.652965 4.475308 6.711777 45 H 7.968164 6.712051 7.407125 9.221832 11.202932 46 H 5.510553 4.979358 4.222124 5.847604 9.407381 47 H 9.698077 8.517409 8.749445 10.635286 13.285134 48 H 7.819025 7.243644 6.302743 7.904246 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430400 7.574254 0.000000 44 H 5.422336 4.165623 9.274279 0.000000 45 H 11.588949 9.326885 2.285499 10.236671 0.000000 46 H 8.331788 7.907955 4.774912 7.380432 4.298010 47 H 13.104227 11.229848 4.720161 11.421558 2.460728 48 H 10.349791 10.106314 6.331253 8.969520 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571723561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028756554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2509 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000884 -0.000001386 -0.000001084 2 9 0.000000598 -0.000000847 0.000000754 3 9 -0.000000528 0.000000914 0.000001959 4 8 -0.000000412 0.000000641 0.000000447 5 7 0.000000278 -0.000000292 0.000001771 6 7 0.000000042 -0.000000180 -0.000001083 7 7 -0.000000101 0.000000185 0.000002098 8 7 0.000000230 -0.000000264 0.000003178 9 7 -0.000000586 0.000000683 -0.000002448 10 6 -0.000000052 0.000000078 0.000000421 11 6 0.000000067 -0.000000146 -0.000000516 12 6 0.000000387 -0.000000525 0.000000926 13 6 -0.000000175 0.000000295 0.000000810 14 6 -0.000000357 0.000000479 -0.000001031 15 6 0.000000330 -0.000000510 -0.000000896 16 6 0.000000181 -0.000000155 0.000000921 17 6 -0.000000584 0.000000983 0.000001137 18 6 0.000000323 -0.000000641 -0.000001406 19 6 0.000000041 0.000000019 0.000001359 20 6 -0.000000714 0.000001213 0.000001467 21 6 0.000000589 -0.000000694 0.000002461 22 6 0.000000813 -0.000001347 -0.000001422 23 6 -0.000000410 0.000000717 0.000001596 24 6 0.000000193 -0.000000363 -0.000001620 25 6 0.000000091 0.000000249 0.000002807 26 6 0.000000450 -0.000000775 -0.000002084 27 6 -0.000000274 0.000000337 -0.000001434 28 6 0.000000227 -0.000000492 -0.000002349 29 6 -0.000000417 0.000000607 -0.000001598 30 6 -0.000000211 0.000000187 -0.000002055 31 6 -0.000000437 0.000000455 -0.000002267 32 1 0.000000333 -0.000000535 -0.000000489 33 1 0.000000440 -0.000000628 0.000000689 34 1 0.000000719 -0.000001007 0.000000820 35 1 -0.000000618 0.000000846 -0.000001037 36 1 -0.000000509 0.000000724 -0.000000748 37 1 -0.000000270 0.000000291 -0.000001660 38 1 -0.000000399 0.000000671 0.000000991 39 1 -0.000000871 0.000001358 0.000000988 40 1 0.000000298 -0.000000358 0.000001446 41 1 -0.000001086 0.000001746 0.000001666 42 1 0.000000831 -0.000001071 0.000002340 43 1 0.000001102 -0.000001780 -0.000001677 44 1 -0.000000308 0.000000683 0.000003270 45 1 0.000000759 -0.000001318 -0.000002295 46 1 -0.000000485 0.000000650 -0.000001049 47 1 0.000000418 -0.000000838 -0.000002660 48 1 -0.000000821 0.000001143 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000021 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= -5.00D-12 DEPred=-1.31D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00167 0.00270 0.00352 0.00380 0.00581 Eigenvalues --- 0.00742 0.01014 0.01228 0.01424 0.01516 Eigenvalues --- 0.01814 0.01894 0.01903 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02202 0.02210 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02269 0.02357 Eigenvalues --- 0.02445 0.02493 0.02512 0.02789 0.04037 Eigenvalues --- 0.04854 0.05106 0.05217 0.05600 0.05653 Eigenvalues --- 0.05688 0.05772 0.06128 0.06642 0.06786 Eigenvalues --- 0.07794 0.08028 0.08448 0.09158 0.12699 Eigenvalues --- 0.14198 0.15224 0.15639 0.15945 0.15991 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16049 0.16098 0.16259 0.16458 0.17131 Eigenvalues --- 0.17352 0.19655 0.20647 0.21699 0.22165 Eigenvalues --- 0.22616 0.22748 0.23226 0.23881 0.23979 Eigenvalues --- 0.24542 0.24660 0.24914 0.24973 0.24999 Eigenvalues --- 0.25271 0.25502 0.25873 0.26529 0.27466 Eigenvalues --- 0.28029 0.28837 0.29795 0.31403 0.32095 Eigenvalues --- 0.32736 0.33673 0.34207 0.34384 0.34452 Eigenvalues --- 0.34457 0.34627 0.34900 0.35085 0.35342 Eigenvalues --- 0.35359 0.35400 0.35462 0.35520 0.35553 Eigenvalues --- 0.35638 0.35896 0.35930 0.36039 0.36434 Eigenvalues --- 0.36905 0.41136 0.41676 0.42328 0.42770 Eigenvalues --- 0.43261 0.44677 0.44919 0.45292 0.46072 Eigenvalues --- 0.46510 0.46551 0.47171 0.47458 0.47599 Eigenvalues --- 0.48897 0.49267 0.49569 0.50077 0.52281 Eigenvalues --- 0.52732 0.53822 0.55109 0.56542 0.60566 Eigenvalues --- 0.64224 0.66425 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.90187611D-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= 1.66715880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.181714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645148 2.625604 2 9 0 -3.560379 -0.997009 1.758474 3 9 0 -6.956544 -0.901354 -1.468924 4 8 0 -0.770054 0.266314 -1.211795 5 7 0 -2.127404 1.985372 0.758420 6 7 0 1.553461 -1.072890 0.258506 7 7 0 -1.847142 2.694280 -0.356597 8 7 0 -3.715110 3.485908 0.629561 9 7 0 8.604791 0.948134 -1.738045 10 6 0 -1.495738 -0.219750 -0.106958 11 6 0 -0.874994 -1.587792 0.300833 12 6 0 -1.371142 0.792304 1.060027 13 6 0 -2.971509 -0.418703 -0.465822 14 6 0 -0.802834 -2.540075 -0.894111 15 6 0 0.486433 -1.413604 0.912341 16 6 0 -3.933700 -0.792071 0.472939 17 6 0 -3.419124 -0.218016 -1.772632 18 6 0 2.652039 -0.969282 1.079842 19 6 0 -5.274921 -0.960540 0.168025 20 6 0 -4.754767 -0.376504 -2.130774 21 6 0 -3.248259 2.459386 1.322228 22 6 0 2.407036 -1.242441 2.403200 23 6 0 -5.662753 -0.745293 -1.148026 24 6 0 3.938452 -0.572861 0.494680 25 6 0 -2.827833 3.582709 -0.387852 26 6 0 5.135994 -0.650173 1.222187 27 6 0 3.975488 -0.100801 -0.826424 28 6 0 6.337639 -0.258639 0.653752 29 6 0 5.171996 0.291917 -1.406215 30 6 0 6.360790 0.216253 -0.666389 31 6 0 7.597630 0.619501 -1.257407 32 1 0 -1.535690 -2.012694 1.063695 33 1 0 -0.318974 1.059879 1.182444 34 1 0 -1.749370 0.384438 1.996072 35 1 0 -0.130773 -2.138371 -1.653794 36 1 0 -1.793463 -2.675403 -1.336217 37 1 0 -0.427962 -3.516457 -0.576246 38 1 0 -0.979126 1.217303 -1.286390 39 1 0 -2.687003 0.064182 -2.521126 40 1 0 -5.989051 -1.246837 0.931403 41 1 0 -5.092939 -0.218785 -3.149153 42 1 0 -3.672747 2.036739 2.221820 43 1 0 3.089899 -1.218587 3.241061 44 1 0 -2.894405 4.325743 -1.170386 45 1 0 5.135256 -1.030863 2.238644 46 1 0 3.048557 -0.045038 -1.387197 47 1 0 7.260739 -0.322653 1.220826 48 1 0 5.194260 0.659092 -2.427328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998597 3.456606 6.051020 2.946067 0.000000 6 N 2.562269 5.329824 8.685253 3.058427 4.811616 7 N 5.874090 4.586319 6.346010 2.790430 1.350688 8 N 7.092978 4.625466 5.844536 4.736004 2.188384 9 N 9.346483 12.806271 15.673167 9.414325 11.067438 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594516 2.912426 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125689 6.394056 2.824502 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249436 9.941111 4.299886 5.628177 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881061 3.497770 5.730312 4.168014 1.341226 22 C 1.713114 6.007158 10.138359 5.043653 5.803897 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616399 11.075404 5.078021 6.588529 25 C 7.018643 5.110495 6.190460 3.988961 2.087109 26 C 4.704941 8.719793 12.390909 6.453341 7.740680 27 C 4.966000 8.017118 10.980119 4.775296 6.641471 28 C 6.079131 9.986809 13.477913 7.367166 8.758053 29 C 6.285007 9.377151 12.187260 5.945284 7.799658 30 C 6.760636 10.285017 13.388222 7.151847 8.786882 31 C 8.185518 11.670895 14.634948 8.375258 10.025240 32 H 2.798282 2.369324 6.085630 3.310277 4.053128 33 H 3.249197 3.881921 7.411715 2.562343 2.075271 34 H 3.285827 2.290110 6.385462 3.356103 2.058564 35 H 4.398226 4.970762 6.939419 2.527163 5.177892 36 H 4.823022 3.939050 5.460977 3.117137 5.120727 37 H 3.893253 4.648717 7.089289 3.851013 5.910969 38 H 5.148877 4.564783 6.344411 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841815 40 H 6.966787 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377902 42 H 5.774136 3.070984 5.747809 4.832158 2.128911 43 H 2.450280 6.817137 11.100253 6.077178 6.606748 44 H 7.961956 6.111745 6.626661 4.581872 3.128245 45 H 4.438191 8.708948 12.648101 6.961385 8.002185 46 H 4.890282 7.381025 10.042012 3.835296 5.959598 47 H 6.784025 10.855432 14.481049 8.411787 9.678741 48 H 7.108605 9.844151 12.288025 6.099576 8.094119 6 7 8 9 10 6 N 0.000000 7 N 5.112145 0.000000 8 N 6.976974 2.255768 0.000000 9 N 7.602105 10.686455 12.799446 0.000000 10 C 3.187323 2.945739 4.381778 10.297819 0.000000 11 C 2.482803 4.439981 5.823810 10.022687 1.556649 12 C 3.560153 2.418866 3.596525 10.362081 1.549720 13 C 4.629035 3.311615 4.122960 11.725933 1.531752 14 C 3.005542 5.364510 6.864065 10.068924 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498525 4.146866 4.286422 12.850312 2.570504 17 C 5.439019 3.599687 4.424613 12.080381 2.544383 18 C 1.375573 5.977263 7.784091 6.859462 4.378853 19 C 6.829906 5.038115 4.734652 14.139397 3.860908 20 C 6.781398 4.586033 4.859894 13.430811 3.839489 21 C 6.055163 2.199263 1.323437 12.334664 3.505948 22 C 2.314530 6.419679 7.936230 7.769213 4.751677 23 C 7.359307 5.197683 4.985598 14.379799 4.327128 24 C 2.448262 6.698655 8.664226 5.391957 5.478784 25 C 6.425583 1.323645 1.353426 11.809694 4.038821 26 C 3.733887 7.902032 9.787769 4.832195 6.777297 27 C 2.826349 6.475820 8.609859 4.833400 5.519611 28 C 4.869043 8.759633 10.727534 3.509554 7.870323 29 C 4.210438 7.492753 9.660570 3.510671 6.812382 30 C 5.062384 8.579437 10.672108 2.592225 7.888479 31 C 6.457101 9.711843 11.821803 1.163351 9.204196 32 H 3.327824 4.926442 5.930680 10.929117 2.141651 33 H 2.984691 2.715734 4.210111 9.390171 2.164436 34 H 4.006449 3.298482 3.917985 11.021344 2.202750 35 H 2.762026 5.289911 7.049376 9.265187 2.817257 36 H 4.038947 5.458574 6.746760 11.018854 2.762236 37 H 3.254822 6.374603 7.828948 10.142631 3.496949 38 H 3.747757 1.949212 4.037703 9.598328 1.929526 39 H 5.196232 3.508271 4.763617 11.353378 2.707016 40 H 7.574466 5.860610 5.259353 14.997468 4.724718 41 H 7.517731 5.178755 5.468257 13.819577 4.711136 42 H 6.390434 3.226984 2.153410 12.946177 3.905677 43 H 3.358199 7.254519 8.675273 7.739522 5.764978 44 H 7.139362 2.102542 2.149113 11.998416 4.873259 45 H 4.092917 8.328617 10.065752 5.636324 7.080243 46 H 2.449517 5.703847 7.891900 5.655193 4.724422 47 H 5.836260 9.723356 11.632884 3.489454 8.857172 48 H 4.844469 7.616512 9.834243 3.491472 7.135303 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837534 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446396 4.371227 2.449705 4.860311 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395923 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511359 6.978101 5.317750 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134981 26 C 6.153048 6.667072 8.284597 6.581802 4.721996 27 C 5.197021 5.739581 6.963610 5.365352 4.113424 28 C 7.342566 7.790689 9.377596 7.654226 5.969709 29 C 6.558460 7.010377 8.228365 6.631819 5.499000 30 C 7.519752 7.943244 9.356025 7.678979 6.297372 31 C 8.893009 9.264946 10.649468 8.982355 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219226 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781910 3.728800 39 H 3.738428 3.884110 2.130352 3.602696 4.903391 40 H 5.164054 5.049725 3.426894 5.648169 6.477659 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707337 6.236397 5.560429 43 H 4.949912 5.357376 7.149928 5.830897 3.498429 44 H 6.419689 4.447501 4.797096 7.182649 6.979106 45 H 6.339431 6.859030 8.567877 6.881336 4.849446 46 H 4.541343 5.120917 6.101620 4.615361 3.704771 47 H 8.284752 8.705076 10.370772 8.626188 6.868519 48 H 7.023332 7.435314 8.466932 6.967823 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095832 6.828473 4.139498 4.715407 22 C 6.643319 7.240936 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707174 1.467794 9.227309 9.083150 25 C 4.593757 4.088123 7.273496 5.190217 4.735633 26 C 9.101695 9.074455 2.508410 10.468750 10.447220 27 C 8.044965 7.455825 2.477827 9.343348 8.831461 28 C 10.286771 10.054024 3.777593 11.643889 11.437174 29 C 9.360553 8.614036 3.757829 10.638841 9.975590 30 C 10.406312 9.851857 4.267277 11.724797 11.227262 31 C 11.745561 11.060549 5.696124 13.047258 12.423225 32 H 2.754880 3.848758 4.315791 3.986364 4.821224 33 H 4.123028 4.469499 3.599298 5.447252 5.719866 34 H 2.911255 4.165833 4.695151 4.192879 5.161618 35 H 4.560458 3.809873 4.072294 5.582882 4.971218 36 H 3.376478 2.978587 5.339540 4.162217 3.832177 37 H 4.562156 4.610650 4.326331 5.529888 5.567504 38 H 3.982754 2.872309 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335993 4.593898 7.095294 3.970985 5.093092 43 H 7.561440 8.276814 2.219176 8.915176 9.544868 44 H 5.474730 4.613434 7.991487 5.950041 5.147273 45 H 9.242333 9.483062 2.740981 10.614339 10.832016 46 H 7.264302 6.481464 2.664157 8.516875 7.845678 47 H 11.229210 11.091943 4.655976 12.595954 12.474314 48 H 9.686954 8.682645 4.627605 10.907007 10.007175 21 22 23 24 25 21 C 0.000000 22 C 6.845026 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843989 2.536931 9.742246 0.000000 25 C 2.088776 7.646953 5.229363 7.989382 0.000000 26 C 8.942878 3.031960 11.056215 1.403336 9.161443 27 C 7.959510 3.767473 9.665118 1.403399 7.748920 28 C 9.986188 4.413397 12.144655 2.424900 9.992335 29 C 9.112794 4.950848 10.887344 2.425463 8.709973 30 C 10.065787 5.213668 12.071543 2.799733 9.789862 31 C 11.299248 6.618846 13.330881 4.228607 10.873224 32 H 4.795751 4.234697 4.850842 5.688860 5.923272 33 H 3.249441 3.771214 6.102927 4.611348 3.889070 34 H 2.646912 4.481986 5.145504 5.960027 4.132204 35 H 6.301968 4.868508 5.727065 4.860592 6.450387 36 H 5.962367 5.803518 4.328066 6.373987 6.413523 37 H 6.875244 4.699517 5.950573 5.373752 7.496200 38 H 3.673775 5.579382 5.080088 5.528062 3.133725 39 H 4.563264 7.204546 3.375758 7.307363 4.117126 40 H 4.626097 8.524112 2.163803 9.959934 5.921001 41 H 5.528896 9.387552 2.146254 9.745199 5.216018 42 H 1.080780 6.910114 4.801634 8.229421 3.148696 43 H 7.575068 1.081149 9.802909 2.946118 8.440438 44 H 3.133947 8.478235 5.777513 8.570688 1.081153 45 H 9.127157 2.741355 11.320252 2.164144 9.570492 46 H 7.298152 4.026466 8.742682 2.147550 6.977908 47 H 10.871479 5.079611 13.145598 3.409910 10.937046 48 H 9.411501 5.892236 11.021962 3.410703 8.778437 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811237 6.131963 8.076761 7.510308 8.385452 33 H 5.716864 4.881100 6.806504 6.118960 6.982058 34 H 7.005537 6.401246 8.222839 7.712939 8.537663 35 H 6.182624 4.658070 7.120289 5.838403 6.975645 36 H 7.659266 6.337922 8.712952 7.571492 8.677683 37 H 6.512108 5.578500 7.609180 6.822909 7.747800 38 H 6.868414 5.147540 7.712172 6.221495 7.433766 39 H 8.701837 6.876628 9.572263 7.940954 9.237193 40 H 11.144828 10.183094 12.369353 11.506571 12.538427 41 H 11.132195 9.361910 12.046650 10.424372 11.727800 42 H 9.263513 8.506255 10.389197 9.717845 10.598480 43 H 2.930094 4.310238 4.261864 5.311678 5.293927 44 H 9.745330 8.179733 10.467792 9.021873 10.139061 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295747 3.306842 0.000000 34 H 9.899838 2.580935 1.778833 0.000000 35 H 8.215302 3.061753 4.278840 4.722917 0.000000 36 H 9.952649 2.503040 4.740264 4.524238 1.775893 37 H 9.054294 2.485512 4.903847 4.855916 1.774415 38 H 8.597613 4.033056 2.560414 3.472967 3.480695 39 H 10.376851 4.299985 4.507261 4.624586 3.483937 40 H 13.887836 4.520670 6.126478 4.665777 6.465098 41 H 12.858148 5.798294 6.571792 6.165766 5.526663 42 H 11.880024 4.722941 3.644496 2.545670 6.708018 43 H 6.628304 5.173742 4.587999 5.247687 5.931133 44 H 11.127740 6.856603 4.778548 5.183768 7.046710 45 H 4.583596 6.844415 5.935941 7.032780 6.641439 46 H 4.599186 5.558225 4.377689 5.886516 3.815922 47 H 2.672599 8.958688 7.704863 9.071000 8.136014 48 H 2.673288 8.038526 6.602032 8.237469 6.064663 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115726 4.659055 2.402312 0.000000 40 H 4.978540 6.192729 6.007490 4.954014 0.000000 41 H 4.495359 6.265501 4.738743 2.502602 4.302423 42 H 6.196420 7.013971 4.498289 5.230508 4.220464 43 H 6.849892 5.676917 6.556549 8.259594 9.368172 44 H 7.089120 8.242356 3.652965 4.475312 6.711780 45 H 7.968142 6.712017 7.407144 9.221837 11.202934 46 H 5.510588 4.979415 4.222073 5.847596 9.407369 47 H 9.698065 8.517392 8.749456 10.635291 13.285135 48 H 7.819057 7.243693 6.302700 7.904240 11.831318 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430402 7.574258 0.000000 44 H 5.422343 4.165623 9.274285 0.000000 45 H 11.588952 9.326917 2.285512 10.236707 0.000000 46 H 8.331785 7.907890 4.774903 7.380348 4.298009 47 H 13.104231 11.229863 4.720164 11.421578 2.460730 48 H 10.349790 10.106250 6.331244 8.969433 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574706451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031739372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3360 2488. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000896 -0.000001422 -0.000001105 2 9 0.000000619 -0.000000861 0.000000761 3 9 -0.000000423 0.000000926 0.000001984 4 8 -0.000000311 0.000000576 0.000000501 5 7 0.000000424 -0.000000533 0.000001920 6 7 0.000000133 -0.000000162 -0.000001069 7 7 0.000000051 0.000000344 0.000001919 8 7 0.000000523 -0.000000368 0.000003104 9 7 -0.000000601 0.000000677 -0.000002437 10 6 0.000000006 0.000000071 0.000000338 11 6 0.000000050 -0.000000114 -0.000000515 12 6 0.000000444 -0.000000645 0.000000903 13 6 -0.000000109 0.000000334 0.000000909 14 6 -0.000000346 0.000000458 -0.000001028 15 6 0.000000262 -0.000000500 -0.000000837 16 6 0.000000030 -0.000000191 0.000001004 17 6 -0.000000653 0.000000993 0.000000998 18 6 0.000000379 -0.000000663 -0.000001415 19 6 0.000000093 0.000000026 0.000001343 20 6 -0.000000769 0.000001206 0.000001487 21 6 0.000000248 -0.000000341 0.000002324 22 6 0.000000816 -0.000001285 -0.000001513 23 6 -0.000000480 0.000000706 0.000001567 24 6 0.000000148 -0.000000371 -0.000001618 25 6 -0.000000307 0.000000293 0.000002985 26 6 0.000000344 -0.000000763 -0.000002097 27 6 -0.000000276 0.000000289 -0.000001367 28 6 0.000000216 -0.000000545 -0.000002143 29 6 -0.000000628 0.000000576 -0.000001702 30 6 -0.000000303 0.000000153 -0.000002025 31 6 -0.000000148 0.000000545 -0.000002403 32 1 0.000000317 -0.000000531 -0.000000487 33 1 0.000000487 -0.000000622 0.000000688 34 1 0.000000689 -0.000001009 0.000000860 35 1 -0.000000608 0.000000853 -0.000001052 36 1 -0.000000523 0.000000723 -0.000000755 37 1 -0.000000275 0.000000301 -0.000001659 38 1 -0.000000483 0.000000714 0.000000995 39 1 -0.000000848 0.000001384 0.000000966 40 1 0.000000302 -0.000000359 0.000001429 41 1 -0.000001069 0.000001753 0.000001676 42 1 0.000000868 -0.000001127 0.000002361 43 1 0.000001080 -0.000001783 -0.000001662 44 1 -0.000000256 0.000000618 0.000003309 45 1 0.000000775 -0.000001250 -0.000002277 46 1 -0.000000449 0.000000608 -0.000001064 47 1 0.000000454 -0.000000786 -0.000002637 48 1 -0.000000787 0.000001108 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000059 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 1.32D-11 DEPred=-7.18D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00247 0.00359 0.00390 0.00589 Eigenvalues --- 0.00737 0.01020 0.01307 0.01439 0.01516 Eigenvalues --- 0.01813 0.01893 0.01912 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02155 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02202 0.02209 0.02222 Eigenvalues --- 0.02244 0.02250 0.02256 0.02270 0.02374 Eigenvalues --- 0.02458 0.02490 0.02514 0.02793 0.04040 Eigenvalues --- 0.04855 0.05098 0.05224 0.05621 0.05656 Eigenvalues --- 0.05688 0.05787 0.06181 0.06660 0.06787 Eigenvalues --- 0.07858 0.08035 0.08455 0.09159 0.12687 Eigenvalues --- 0.14323 0.15326 0.15572 0.15951 0.15995 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16012 Eigenvalues --- 0.16046 0.16095 0.16261 0.16458 0.17117 Eigenvalues --- 0.17452 0.19664 0.20585 0.21828 0.22173 Eigenvalues --- 0.22650 0.22771 0.23226 0.23895 0.24024 Eigenvalues --- 0.24566 0.24651 0.24914 0.24977 0.25005 Eigenvalues --- 0.25259 0.25506 0.25874 0.26570 0.27460 Eigenvalues --- 0.28046 0.28855 0.29810 0.31406 0.32140 Eigenvalues --- 0.32748 0.33753 0.34206 0.34421 0.34458 Eigenvalues --- 0.34462 0.34627 0.34899 0.35139 0.35342 Eigenvalues --- 0.35360 0.35403 0.35465 0.35524 0.35555 Eigenvalues --- 0.35637 0.35897 0.35934 0.36063 0.36444 Eigenvalues --- 0.36900 0.41285 0.41811 0.42329 0.42784 Eigenvalues --- 0.43042 0.44734 0.44954 0.45319 0.46138 Eigenvalues --- 0.46527 0.46633 0.47234 0.47452 0.47647 Eigenvalues --- 0.48929 0.49363 0.49592 0.49982 0.52284 Eigenvalues --- 0.52715 0.53848 0.55147 0.56520 0.60621 Eigenvalues --- 0.64194 0.66498 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.29392999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26502 0.73498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 -0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 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0.00000 0.00000 1.92720 A55 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 0.00000 -0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 -0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 0.00000 2.08204 A65 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A66 2.00420 0.00000 0.00000 -0.00000 0.00000 2.00420 A67 2.12234 -0.00000 -0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 0.00000 2.10801 A73 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D43 1.21571 -0.00000 0.00000 0.00000 0.00000 1.21571 D44 -0.89406 0.00000 0.00000 0.00000 0.00000 -0.89406 D45 -0.88365 0.00000 0.00000 0.00000 0.00000 -0.88364 D46 -2.96455 -0.00000 0.00000 0.00000 0.00000 -2.96455 D47 1.20887 0.00000 0.00000 0.00000 0.00000 1.20887 D48 -3.05210 -0.00000 -0.00000 0.00000 -0.00000 -3.05210 D49 0.07975 -0.00000 -0.00000 0.00000 -0.00000 0.07975 D50 1.16110 -0.00000 -0.00000 0.00000 -0.00000 1.16110 D51 -1.99023 -0.00000 -0.00000 0.00000 -0.00000 -1.99023 D52 -0.95028 0.00000 -0.00000 0.00000 -0.00000 -0.95029 D53 2.18157 0.00000 -0.00000 0.00000 -0.00000 2.18157 D54 1.11608 -0.00000 -0.00000 0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 -0.00000 0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 -0.00000 0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 -0.00000 0.00000 -0.00000 -1.05167 D58 3.13340 0.00000 -0.00000 0.00000 -0.00000 3.13340 D59 1.04022 0.00000 -0.00000 0.00000 -0.00000 1.04022 D60 -3.12111 -0.00000 -0.00000 0.00000 -0.00000 -3.12111 D61 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0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13605 -0.00000 -0.00000 0.00000 -0.00000 -3.13605 D81 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D82 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D83 3.13563 0.00000 -0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 -0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 -0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 -0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 -0.00000 0.00000 3.12984 D88 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D89 -2.96343 -0.00000 -0.00003 -0.00000 -0.00003 -2.96345 D90 0.18051 -0.00000 -0.00003 -0.00000 -0.00003 0.18048 D91 0.19371 -0.00000 -0.00003 -0.00000 -0.00003 0.19368 D92 -2.94554 -0.00000 -0.00003 -0.00000 -0.00003 -2.94557 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 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=-2.471551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645142 2.625603 2 9 0 -3.560381 -0.997019 1.758469 3 9 0 -6.956541 -0.901354 -1.468934 4 8 0 -0.770053 0.266325 -1.211789 5 7 0 -2.127411 1.985371 0.758432 6 7 0 1.553463 -1.072889 0.258504 7 7 0 -1.847151 2.694284 -0.356582 8 7 0 -3.715122 3.485902 0.629579 9 7 0 8.604797 0.948111 -1.738053 10 6 0 -1.495739 -0.219746 -0.106955 11 6 0 -0.874992 -1.587789 0.300830 12 6 0 -1.371147 0.792302 1.060035 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802831 -2.540066 -0.894118 15 6 0 0.486434 -1.413600 0.912338 16 6 0 -3.933701 -0.792074 0.472934 17 6 0 -3.419121 -0.218007 -1.772633 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274920 -0.960545 0.168017 20 6 0 -4.754764 -0.376496 -2.130778 21 6 0 -3.248268 2.459379 1.322242 22 6 0 2.407036 -1.242434 2.403199 23 6 0 -5.662751 -0.745291 -1.148034 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827844 3.582710 -0.387833 26 6 0 5.135991 -0.650141 1.222197 27 6 0 3.975497 -0.100839 -0.826439 28 6 0 6.337637 -0.258612 0.653760 29 6 0 5.172005 0.291874 -1.406232 30 6 0 6.360795 0.216242 -0.666394 31 6 0 7.597636 0.619483 -1.257414 32 1 0 -1.535688 -2.012695 1.063689 33 1 0 -0.318979 1.059880 1.182454 34 1 0 -1.749375 0.384431 1.996077 35 1 0 -0.130770 -2.138358 -1.653800 36 1 0 -1.793459 -2.675394 -1.336225 37 1 0 -0.427957 -3.516448 -0.576258 38 1 0 -0.979129 1.217313 -1.286381 39 1 0 -2.687000 0.064196 -2.521125 40 1 0 -5.989051 -1.246847 0.931392 41 1 0 -5.092934 -0.218772 -3.149157 42 1 0 -3.672755 2.036727 2.221832 43 1 0 3.089898 -1.218581 3.241062 44 1 0 -2.894419 4.325747 -1.170364 45 1 0 5.135249 -1.030799 2.238666 46 1 0 3.048570 -0.045100 -1.387221 47 1 0 7.260733 -0.322601 1.220844 48 1 0 5.194274 0.659019 -2.427355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998589 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811623 7 N 5.874083 4.586317 6.346006 2.790431 1.350688 8 N 7.092971 4.625464 5.844533 4.736006 2.188384 9 N 9.346484 12.806278 15.673168 9.414329 11.067459 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594509 2.912426 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826810 14 C 3.952458 4.125687 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249439 9.941112 4.299885 5.628181 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881053 3.497769 5.730312 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043648 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616403 11.075405 5.078021 6.588538 25 C 7.018635 5.110493 6.190456 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453336 7.740672 27 C 4.966001 8.017128 10.980121 4.775306 6.641504 28 C 6.079131 9.986810 13.477912 7.367163 8.758051 29 C 6.285009 9.377160 12.187262 5.945293 7.799691 30 C 6.760637 10.285023 13.388223 7.151849 8.786899 31 C 8.185519 11.670902 14.634949 8.375262 10.025259 32 H 2.798283 2.369324 6.085631 3.310276 4.053128 33 H 3.249189 3.881921 7.411715 2.562342 2.075271 34 H 3.285821 2.290110 6.385462 3.356103 2.058564 35 H 4.398228 4.970761 6.939416 2.527164 5.177893 36 H 4.823024 3.939047 5.460975 3.117139 5.120727 37 H 3.893258 4.648715 7.089288 3.851013 5.910969 38 H 5.148871 4.564782 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841815 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774128 3.070984 5.747810 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077174 6.606744 44 H 7.961948 6.111743 6.626655 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961376 8.002163 46 H 4.890284 7.381040 10.042016 3.835315 5.959649 47 H 6.784024 10.855431 14.481047 8.411781 9.678729 48 H 7.108607 9.844164 12.288028 6.099590 8.094166 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602105 10.686478 12.799472 0.000000 10 C 3.187326 2.945738 4.381778 10.297825 0.000000 11 C 2.482803 4.439980 5.823809 10.022686 1.556649 12 C 3.560159 2.418867 3.596525 10.362096 1.549720 13 C 4.629037 3.311613 4.122959 11.725937 1.531752 14 C 3.005540 5.364510 6.864065 10.068916 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146863 4.286420 12.850317 2.570504 17 C 5.439020 3.599685 4.424612 12.080383 2.544383 18 C 1.375573 5.977268 7.784095 6.859462 4.378854 19 C 6.829907 5.038113 4.734650 14.139400 3.860908 20 C 6.781398 4.586030 4.859892 13.430812 3.839489 21 C 6.055169 2.199263 1.323437 12.334687 3.505948 22 C 2.314530 6.419677 7.936228 7.769215 4.751675 23 C 7.359308 5.197680 4.985596 14.379801 4.327128 24 C 2.448262 6.698665 8.664236 5.391958 5.478787 25 C 6.425590 1.323645 1.353426 11.809721 4.038820 26 C 3.733889 7.902025 9.787760 4.832195 6.777295 27 C 2.826346 6.475856 8.609897 4.833400 5.519621 28 C 4.869044 8.759632 10.727532 3.509554 7.870322 29 C 4.210436 7.492790 9.660609 3.510671 6.812392 30 C 5.062384 8.579456 10.672129 2.592225 7.888484 31 C 6.457101 9.711864 11.821827 1.163351 9.204201 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984699 2.715734 4.210111 9.390189 2.164436 34 H 4.006455 3.298482 3.917984 11.021359 2.202750 35 H 2.762024 5.289912 7.049376 9.265179 2.817257 36 H 4.038945 5.458574 6.746759 11.018847 2.762237 37 H 3.254818 6.374603 7.828947 10.142618 3.496949 38 H 3.747762 1.949213 4.037704 9.598340 1.929526 39 H 5.196232 3.508269 4.763616 11.353378 2.707017 40 H 7.574468 5.860608 5.259350 14.997473 4.724718 41 H 7.517730 5.178752 5.468256 13.819576 4.711136 42 H 6.390439 3.226984 2.153410 12.946199 3.905677 43 H 3.358199 7.254516 8.675269 7.739526 5.764976 44 H 7.139369 2.102542 2.149113 11.998445 4.873259 45 H 4.092921 8.328593 10.065725 5.636323 7.080237 46 H 2.449511 5.703904 7.891957 5.655193 4.724439 47 H 5.836262 9.723344 11.632871 3.489454 8.857168 48 H 4.844466 7.616566 9.834300 3.491472 7.135318 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556423 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391992 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511366 6.978102 5.317747 3.577390 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667067 8.284596 6.581809 4.721998 27 C 5.197018 5.739606 6.963617 5.365335 4.113423 28 C 7.342567 7.790688 9.377595 7.654230 5.969710 29 C 6.558458 7.010402 8.228372 6.631803 5.498998 30 C 7.519752 7.943256 9.356029 7.678973 6.297372 31 C 8.893008 9.264960 10.649472 8.982348 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066961 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618509 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560430 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797093 7.182649 6.979106 45 H 6.339436 6.859013 8.567873 6.881353 4.849450 46 H 4.541337 5.120957 6.101631 4.615333 3.704768 47 H 8.284754 8.705068 10.370769 8.626197 6.868521 48 H 7.023328 7.435348 8.466941 6.967799 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095832 6.828477 4.139497 4.715407 22 C 6.643319 7.240935 1.373287 8.005495 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707174 1.467795 9.227311 9.083150 25 C 4.593754 4.088121 7.273500 5.190214 4.735630 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044973 7.455829 2.477827 9.343354 8.831463 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360560 8.614040 3.757829 10.638847 9.975592 30 C 10.406316 9.851858 4.267277 11.724800 11.227262 31 C 11.745566 11.060550 5.696124 13.047262 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599302 5.447252 5.719866 34 H 2.911256 4.165833 4.695155 4.192880 5.161619 35 H 4.560456 3.809872 4.072294 5.582879 4.971216 36 H 3.376476 2.978587 5.339539 4.162214 3.832176 37 H 4.562155 4.610650 4.326329 5.529886 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335993 4.593899 7.095298 3.970986 5.093094 43 H 7.561440 8.276812 2.219177 8.915176 9.544867 44 H 5.474727 4.613431 7.991491 5.950037 5.147268 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264314 6.481471 2.664157 8.516883 7.845682 47 H 11.229208 11.091940 4.655976 12.595953 12.474311 48 H 9.686964 8.682650 4.627605 10.907015 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.843999 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229359 7.989392 0.000000 26 C 8.942870 3.031959 11.056215 1.403336 9.161435 27 C 7.959543 3.767476 9.665121 1.403399 7.748958 28 C 9.986186 4.413396 12.144654 2.424900 9.992333 29 C 9.112829 4.950850 10.887347 2.425464 8.710013 30 C 10.065805 5.213669 12.071544 2.799734 9.789882 31 C 11.299269 6.618848 13.330882 4.228608 10.873248 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771211 6.102927 4.611358 3.889071 34 H 2.646912 4.481985 5.145505 5.960034 4.132204 35 H 6.301968 4.868509 5.727063 4.860589 6.450388 36 H 5.962366 5.803519 4.328064 6.373985 6.413523 37 H 6.875243 4.699520 5.950572 5.373747 7.496200 38 H 3.673776 5.579379 5.080086 5.528067 3.133726 39 H 4.563265 7.204544 3.375758 7.307363 4.117124 40 H 4.626096 8.524114 2.163803 9.959937 5.920997 41 H 5.528896 9.387550 2.146254 9.745198 5.216014 42 H 1.080780 6.910112 4.801636 8.229429 3.148696 43 H 7.575065 1.081149 9.802909 2.946120 8.440435 44 H 3.133947 8.478232 5.777507 8.570699 1.081153 45 H 9.127132 2.741352 11.320250 2.164144 9.570466 46 H 7.298203 4.026470 8.742688 2.147550 6.977967 47 H 10.871467 5.079609 13.145596 3.409910 10.937033 48 H 9.411551 5.892239 11.021967 3.410703 8.778496 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076763 7.510306 8.385451 33 H 5.716857 4.881132 6.806503 6.118990 6.982073 34 H 7.005533 6.401269 8.222839 7.712962 8.537675 35 H 6.182631 4.658051 7.120293 5.838386 6.975638 36 H 7.659273 6.337907 8.712956 7.571478 8.677678 37 H 6.512117 5.578475 7.609185 6.822884 7.747790 38 H 6.868409 5.147562 7.712170 6.221516 7.433775 39 H 8.701834 6.876631 9.572260 7.940956 9.237193 40 H 11.144828 10.183100 12.369354 11.506578 12.538431 41 H 11.132193 9.361911 12.046648 10.424372 11.727799 42 H 9.263505 8.506285 10.389195 9.717877 10.598497 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745322 8.179773 10.467790 9.021916 10.139083 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295764 3.306842 0.000000 34 H 9.899851 2.580934 1.778833 0.000000 35 H 8.215295 3.061753 4.278842 4.722918 0.000000 36 H 9.952642 2.503040 4.740265 4.524237 1.775893 37 H 9.054283 2.485512 4.903848 4.855916 1.774415 38 H 8.597624 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624587 3.483936 40 H 13.887841 4.520671 6.126478 4.665777 6.465096 41 H 12.858146 5.798296 6.571792 6.165767 5.526661 42 H 11.880043 4.722940 3.644495 2.545670 6.708018 43 H 6.628308 5.173742 4.587995 5.247685 5.931135 44 H 11.127766 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844421 5.935919 7.032764 6.641456 46 H 4.599187 5.558220 4.377739 5.886551 3.815888 47 H 2.672600 8.958690 7.704853 9.070993 8.136023 48 H 2.673289 8.038522 6.602073 8.237500 6.064636 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115728 4.659056 2.402310 0.000000 40 H 4.978537 6.192727 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230509 4.220465 43 H 6.849893 5.676920 6.556546 8.259591 9.368174 44 H 7.089119 8.242356 3.652965 4.475309 6.711776 45 H 7.968158 6.712042 7.407131 9.221833 11.202933 46 H 5.510562 4.979374 4.222111 5.847602 9.407378 47 H 9.698074 8.517405 8.749448 10.635287 13.285134 48 H 7.819034 7.243657 6.302731 7.904245 11.831326 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430400 7.574254 0.000000 44 H 5.422337 4.165623 9.274282 0.000000 45 H 11.588950 9.326893 2.285503 10.236681 0.000000 46 H 8.331787 7.907937 4.774910 7.380410 4.298010 47 H 13.104228 11.229851 4.720162 11.421564 2.460729 48 H 10.349791 10.106296 6.331250 8.969497 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572826831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029859779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2807 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2570 212. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000881 -0.000001412 -0.000001100 2 9 0.000000592 -0.000000846 0.000000724 3 9 -0.000000529 0.000000914 0.000001956 4 8 -0.000000403 0.000000662 0.000000443 5 7 0.000000374 -0.000000317 0.000001678 6 7 0.000000099 -0.000000183 -0.000001056 7 7 -0.000000137 0.000000187 0.000002203 8 7 0.000000228 -0.000000148 0.000003118 9 7 -0.000000572 0.000000691 -0.000002453 10 6 -0.000000046 0.000000091 0.000000429 11 6 0.000000074 -0.000000150 -0.000000499 12 6 0.000000373 -0.000000488 0.000000929 13 6 -0.000000174 0.000000287 0.000000826 14 6 -0.000000359 0.000000466 -0.000001017 15 6 0.000000268 -0.000000502 -0.000000878 16 6 0.000000182 -0.000000167 0.000000968 17 6 -0.000000590 0.000000987 0.000001115 18 6 0.000000390 -0.000000640 -0.000001383 19 6 0.000000047 0.000000020 0.000001356 20 6 -0.000000732 0.000001210 0.000001463 21 6 0.000000615 -0.000000735 0.000002452 22 6 0.000000820 -0.000001309 -0.000001497 23 6 -0.000000402 0.000000719 0.000001589 24 6 0.000000144 -0.000000371 -0.000001642 25 6 0.000000059 0.000000200 0.000002799 26 6 0.000000393 -0.000000775 -0.000002105 27 6 -0.000000273 0.000000318 -0.000001372 28 6 0.000000236 -0.000000517 -0.000002279 29 6 -0.000000514 0.000000600 -0.000001627 30 6 -0.000000245 0.000000171 -0.000002038 31 6 -0.000000348 0.000000481 -0.000002308 32 1 0.000000332 -0.000000532 -0.000000495 33 1 0.000000432 -0.000000636 0.000000687 34 1 0.000000716 -0.000001013 0.000000828 35 1 -0.000000609 0.000000853 -0.000001050 36 1 -0.000000514 0.000000724 -0.000000753 37 1 -0.000000270 0.000000293 -0.000001663 38 1 -0.000000405 0.000000659 0.000000988 39 1 -0.000000867 0.000001363 0.000000985 40 1 0.000000299 -0.000000359 0.000001446 41 1 -0.000001083 0.000001747 0.000001672 42 1 0.000000803 -0.000001093 0.000002384 43 1 0.000001097 -0.000001778 -0.000001679 44 1 -0.000000309 0.000000679 0.000003283 45 1 0.000000765 -0.000001304 -0.000002285 46 1 -0.000000463 0.000000641 -0.000001054 47 1 0.000000431 -0.000000822 -0.000002656 48 1 -0.000000806 0.000001135 -0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000016 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= 1.27D-11 DEPred=-2.47D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00168 0.00262 0.00356 0.00376 0.00581 Eigenvalues --- 0.00742 0.01011 0.01217 0.01423 0.01516 Eigenvalues --- 0.01814 0.01896 0.01905 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02156 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02202 0.02210 0.02222 Eigenvalues --- 0.02244 0.02249 0.02256 0.02269 0.02358 Eigenvalues --- 0.02440 0.02497 0.02511 0.02789 0.04041 Eigenvalues --- 0.04854 0.05112 0.05215 0.05597 0.05654 Eigenvalues --- 0.05688 0.05774 0.06129 0.06643 0.06794 Eigenvalues --- 0.07800 0.08037 0.08449 0.09158 0.12698 Eigenvalues --- 0.14181 0.15184 0.15649 0.15948 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16048 0.16095 0.16258 0.16458 0.17127 Eigenvalues --- 0.17357 0.19680 0.20629 0.21642 0.22161 Eigenvalues --- 0.22602 0.22742 0.23235 0.23888 0.23975 Eigenvalues --- 0.24541 0.24668 0.24917 0.24975 0.25001 Eigenvalues --- 0.25266 0.25513 0.25875 0.26549 0.27450 Eigenvalues --- 0.28051 0.28844 0.29798 0.31410 0.32081 Eigenvalues --- 0.32741 0.33634 0.34201 0.34398 0.34451 Eigenvalues --- 0.34455 0.34628 0.34901 0.35113 0.35343 Eigenvalues --- 0.35361 0.35399 0.35462 0.35517 0.35554 Eigenvalues --- 0.35654 0.35897 0.35936 0.36032 0.36429 Eigenvalues --- 0.36900 0.41173 0.41723 0.42327 0.42759 Eigenvalues --- 0.43280 0.44656 0.44942 0.45297 0.46053 Eigenvalues --- 0.46487 0.46543 0.47160 0.47457 0.47613 Eigenvalues --- 0.48871 0.49246 0.49575 0.50059 0.52314 Eigenvalues --- 0.52733 0.53827 0.55125 0.56577 0.60552 Eigenvalues --- 0.64115 0.66441 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.78932705D-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= 1.67597816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 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2.10945 A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 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0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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=-4.710065D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645145 2.625603 2 9 0 -3.560380 -0.997016 1.758471 3 9 0 -6.956541 -0.901355 -1.468932 4 8 0 -0.770053 0.266322 -1.211791 5 7 0 -2.127409 1.985371 0.758428 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847148 2.694282 -0.356587 8 7 0 -3.715118 3.485905 0.629573 9 7 0 8.604795 0.948119 -1.738051 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874993 -1.587790 0.300831 12 6 0 -1.371145 0.792303 1.060033 13 6 0 -2.971509 -0.418701 -0.465822 14 6 0 -0.802832 -2.540069 -0.894116 15 6 0 0.486434 -1.413601 0.912339 16 6 0 -3.933701 -0.792074 0.472936 17 6 0 -3.419122 -0.218010 -1.772633 18 6 0 2.652041 -0.969280 1.079841 19 6 0 -5.274921 -0.960544 0.168019 20 6 0 -4.754765 -0.376499 -2.130777 21 6 0 -3.248265 2.459382 1.322238 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745292 -1.148032 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827840 3.582710 -0.387839 26 6 0 5.135992 -0.650151 1.222194 27 6 0 3.975494 -0.100826 -0.826434 28 6 0 6.337638 -0.258621 0.653757 29 6 0 5.172002 0.291888 -1.406226 30 6 0 6.360793 0.216246 -0.666393 31 6 0 7.597634 0.619489 -1.257412 32 1 0 -1.535689 -2.012694 1.063691 33 1 0 -0.318978 1.059880 1.182451 34 1 0 -1.749374 0.384434 1.996076 35 1 0 -0.130771 -2.138362 -1.653798 36 1 0 -1.793460 -2.675397 -1.336222 37 1 0 -0.427958 -3.516451 -0.576254 38 1 0 -0.979128 1.217310 -1.286384 39 1 0 -2.687001 0.064192 -2.521125 40 1 0 -5.989051 -1.246845 0.931396 41 1 0 -5.092936 -0.218776 -3.149156 42 1 0 -3.672752 2.036732 2.221828 43 1 0 3.089898 -1.218584 3.241061 44 1 0 -2.894414 4.325746 -1.170372 45 1 0 5.135252 -1.030820 2.238659 46 1 0 3.048566 -0.045079 -1.387213 47 1 0 7.260735 -0.322618 1.220838 48 1 0 5.194269 0.659043 -2.427346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550903 4.266662 6.300971 0.000000 5 N 4.998593 3.456606 6.051020 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058427 4.811620 7 N 5.874086 4.586318 6.346008 2.790430 1.350688 8 N 7.092974 4.625466 5.844536 4.736005 2.188384 9 N 9.346484 12.806276 15.673167 9.414328 11.067452 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395155 3.813846 12 C 3.594512 2.912426 6.360879 2.408142 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249438 9.941112 4.299885 5.628180 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881057 3.497771 5.730313 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043650 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616402 11.075404 5.078021 6.588535 25 C 7.018639 5.110494 6.190458 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453338 7.740675 27 C 4.966001 8.017125 10.980120 4.775302 6.641493 28 C 6.079131 9.986810 13.477912 7.367163 8.758052 29 C 6.285008 9.377157 12.187261 5.945290 7.799680 30 C 6.760637 10.285021 13.388223 7.151848 8.786893 31 C 8.185519 11.670900 14.634949 8.375260 10.025253 32 H 2.798283 2.369324 6.085631 3.310276 4.053128 33 H 3.249192 3.881921 7.411715 2.562342 2.075271 34 H 3.285824 2.290110 6.385462 3.356103 2.058564 35 H 4.398227 4.970761 6.939416 2.527164 5.177893 36 H 4.823023 3.939047 5.460975 3.117139 5.120727 37 H 3.893256 4.648715 7.089288 3.851013 5.910969 38 H 5.148874 4.564782 6.344409 0.976553 2.467736 39 H 6.424230 4.494874 4.502041 2.330215 3.841815 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774132 3.070986 5.747811 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077175 6.606746 44 H 7.961952 6.111745 6.626658 4.581872 3.128245 45 H 4.438191 8.708946 12.648101 6.961379 8.002170 46 H 4.890283 7.381035 10.042015 3.835309 5.959632 47 H 6.784024 10.855432 14.481048 8.411782 9.678733 48 H 7.108607 9.844160 12.288027 6.099585 8.094150 6 7 8 9 10 6 N 0.000000 7 N 5.112149 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686470 12.799463 0.000000 10 C 3.187325 2.945738 4.381778 10.297823 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560157 2.418866 3.596525 10.362091 1.549720 13 C 4.629036 3.311614 4.122960 11.725936 1.531752 14 C 3.005541 5.364510 6.864066 10.068919 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146864 4.286422 12.850315 2.570504 17 C 5.439020 3.599685 4.424613 12.080382 2.544383 18 C 1.375573 5.977266 7.784094 6.859462 4.378854 19 C 6.829907 5.038114 4.734652 14.139399 3.860908 20 C 6.781398 4.586031 4.859893 13.430811 3.839489 21 C 6.055167 2.199263 1.323437 12.334679 3.505948 22 C 2.314530 6.419678 7.936229 7.769215 4.751676 23 C 7.359308 5.197681 4.985598 14.379800 4.327128 24 C 2.448262 6.698661 8.664233 5.391958 5.478786 25 C 6.425587 1.323645 1.353426 11.809711 4.038820 26 C 3.733888 7.902027 9.787763 4.832195 6.777296 27 C 2.826347 6.475844 8.609884 4.833400 5.519618 28 C 4.869044 8.759632 10.727532 3.509554 7.870323 29 C 4.210436 7.492777 9.660596 3.510672 6.812389 30 C 5.062384 8.579449 10.672122 2.592225 7.888483 31 C 6.457101 9.711857 11.821818 1.163351 9.204199 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984696 2.715734 4.210111 9.390183 2.164436 34 H 4.006454 3.298482 3.917984 11.021355 2.202750 35 H 2.762025 5.289911 7.049376 9.265181 2.817257 36 H 4.038946 5.458574 6.746760 11.018850 2.762237 37 H 3.254819 6.374603 7.828948 10.142622 3.496949 38 H 3.747761 1.949212 4.037704 9.598336 1.929526 39 H 5.196232 3.508269 4.763617 11.353378 2.707017 40 H 7.574467 5.860609 5.259353 14.997471 4.724718 41 H 7.517730 5.178753 5.468257 13.819576 4.711136 42 H 6.390438 3.226984 2.153410 12.946192 3.905678 43 H 3.358199 7.254518 8.675271 7.739525 5.764977 44 H 7.139366 2.102542 2.149113 11.998435 4.873259 45 H 4.092920 8.328601 10.065734 5.636324 7.080239 46 H 2.449513 5.703886 7.891938 5.655193 4.724433 47 H 5.836262 9.723348 11.632875 3.489454 8.857169 48 H 4.844467 7.616548 9.834281 3.491472 7.135313 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391992 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511364 6.978102 5.317748 3.577390 25 C 5.569735 3.464775 4.004749 6.468801 6.134982 26 C 6.153049 6.667069 8.284596 6.581807 4.721997 27 C 5.197019 5.739598 6.963615 5.365341 4.113423 28 C 7.342567 7.790689 9.377595 7.654229 5.969709 29 C 6.558458 7.010394 8.228369 6.631808 5.498999 30 C 7.519752 7.943253 9.356027 7.678975 6.297372 31 C 8.893009 9.264956 10.649471 8.982350 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863491 4.219226 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618509 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707339 6.236397 5.560430 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797094 7.182649 6.979106 45 H 6.339435 6.859019 8.567875 6.881348 4.849449 46 H 4.541339 5.120944 6.101627 4.615342 3.704769 47 H 8.284753 8.705071 10.370770 8.626194 6.868520 48 H 7.023329 7.435337 8.466938 6.967807 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429737 4.095832 6.828476 4.139498 4.715408 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707174 1.467794 9.227311 9.083150 25 C 4.593756 4.088122 7.273499 5.190216 4.735631 26 C 9.101695 9.074454 2.508410 10.468750 10.447218 27 C 8.044970 7.455828 2.477827 9.343352 8.831462 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360558 8.614038 3.757829 10.638845 9.975591 30 C 10.406315 9.851857 4.267277 11.724799 11.227262 31 C 11.745564 11.060550 5.696124 13.047261 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911255 4.165833 4.695155 4.192879 5.161618 35 H 4.560456 3.809872 4.072294 5.582880 4.971216 36 H 3.376476 2.978587 5.339539 4.162215 3.832176 37 H 4.562155 4.610650 4.326329 5.529886 5.567504 38 H 3.982753 2.872307 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593899 7.095297 3.970987 5.093094 43 H 7.561440 8.276812 2.219176 8.915176 9.544868 44 H 5.474728 4.613432 7.991490 5.950039 5.147270 45 H 9.242331 9.483060 2.740982 10.614338 10.832014 46 H 7.264310 6.481469 2.664157 8.516880 7.845680 47 H 11.229209 11.091941 4.655976 12.595953 12.474312 48 H 9.686961 8.682648 4.627605 10.907012 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843996 2.536931 9.742247 0.000000 25 C 2.088776 7.646952 5.229361 7.989389 0.000000 26 C 8.942873 3.031959 11.056215 1.403336 9.161438 27 C 7.959532 3.767475 9.665120 1.403399 7.748946 28 C 9.986187 4.413396 12.144655 2.424900 9.992333 29 C 9.112817 4.950849 10.887346 2.425464 8.710000 30 C 10.065799 5.213669 12.071544 2.799734 9.789875 31 C 11.299262 6.618847 13.330882 4.228608 10.873239 32 H 4.795751 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611355 3.889071 34 H 2.646912 4.481987 5.145505 5.960032 4.132204 35 H 6.301968 4.868509 5.727063 4.860590 6.450387 36 H 5.962367 5.803518 4.328064 6.373985 6.413523 37 H 6.875244 4.699519 5.950572 5.373748 7.496200 38 H 3.673776 5.579381 5.080086 5.528065 3.133725 39 H 4.563265 7.204545 3.375758 7.307363 4.117124 40 H 4.626098 8.524113 2.163803 9.959936 5.920999 41 H 5.528897 9.387551 2.146254 9.745198 5.216016 42 H 1.080780 6.910113 4.801637 8.229427 3.148697 43 H 7.575066 1.081149 9.802909 2.946119 8.440437 44 H 3.133947 8.478233 5.777510 8.570695 1.081153 45 H 9.127140 2.741353 11.320251 2.164144 9.570474 46 H 7.298186 4.026469 8.742686 2.147550 6.977947 47 H 10.871471 5.079610 13.145596 3.409910 10.937037 48 H 9.411534 5.892238 11.021965 3.410703 8.778476 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716860 4.881122 6.806504 6.118980 6.982069 34 H 7.005535 6.401262 8.222840 7.712955 8.537672 35 H 6.182629 4.658057 7.120292 5.838391 6.975641 36 H 7.659270 6.337912 8.712955 7.571482 8.677680 37 H 6.512114 5.578483 7.609183 6.822892 7.747793 38 H 6.868411 5.147555 7.712171 6.221509 7.433772 39 H 8.701835 6.876630 9.572261 7.940955 9.237193 40 H 11.144828 10.183098 12.369354 11.506575 12.538430 41 H 11.132194 9.361910 12.046649 10.424372 11.727799 42 H 9.263508 8.506276 10.389196 9.717866 10.598491 43 H 2.930092 4.310242 4.261863 5.311682 5.293929 44 H 9.745324 8.179760 10.467791 9.021901 10.139075 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295759 3.306841 0.000000 34 H 9.899848 2.580935 1.778833 0.000000 35 H 8.215298 3.061753 4.278841 4.722918 0.000000 36 H 9.952645 2.503040 4.740265 4.524237 1.775893 37 H 9.054287 2.485512 4.903848 4.855916 1.774415 38 H 8.597620 4.033056 2.560415 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624587 3.483936 40 H 13.887839 4.520671 6.126478 4.665777 6.465096 41 H 12.858147 5.798295 6.571792 6.165766 5.526661 42 H 11.880037 4.722941 3.644495 2.545670 6.708019 43 H 6.628307 5.173742 4.587997 5.247686 5.931134 44 H 11.127757 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844419 5.935926 7.032771 6.641451 46 H 4.599187 5.558222 4.377723 5.886540 3.815899 47 H 2.672600 8.958690 7.704857 9.070997 8.136020 48 H 2.673289 8.038523 6.602060 8.237491 6.064645 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659056 2.402310 0.000000 40 H 4.978538 6.192727 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738742 2.502602 4.302423 42 H 6.196420 7.013971 4.498290 5.230509 4.220466 43 H 6.849892 5.676918 6.556548 8.259593 9.368174 44 H 7.089119 8.242356 3.652965 4.475310 6.711778 45 H 7.968153 6.712034 7.407135 9.221834 11.202933 46 H 5.510571 4.979387 4.222098 5.847600 9.407375 47 H 9.698071 8.517400 8.749451 10.635288 13.285135 48 H 7.819041 7.243669 6.302721 7.904243 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430401 7.574256 0.000000 44 H 5.422339 4.165623 9.274283 0.000000 45 H 11.588951 9.326901 2.285506 10.236690 0.000000 46 H 8.331786 7.907922 4.774908 7.380389 4.298010 47 H 13.104228 11.229855 4.720162 11.421568 2.460729 48 H 10.349790 10.106281 6.331248 8.969475 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572913890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029946876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. 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 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000881 -0.000001379 -0.000001095 2 9 0.000000603 -0.000000852 0.000000746 3 9 -0.000000480 0.000000919 0.000001970 4 8 -0.000000380 0.000000610 0.000000462 5 7 0.000000368 -0.000000394 0.000001821 6 7 0.000000067 -0.000000172 -0.000001087 7 7 -0.000000047 0.000000233 0.000002015 8 7 0.000000356 -0.000000319 0.000003105 9 7 -0.000000549 0.000000694 -0.000002464 10 6 -0.000000013 0.000000077 0.000000384 11 6 0.000000074 -0.000000144 -0.000000500 12 6 0.000000400 -0.000000571 0.000000916 13 6 -0.000000145 0.000000309 0.000000859 14 6 -0.000000354 0.000000470 -0.000001029 15 6 0.000000288 -0.000000524 -0.000000872 16 6 0.000000115 -0.000000171 0.000000975 17 6 -0.000000621 0.000000990 0.000001065 18 6 0.000000355 -0.000000640 -0.000001392 19 6 0.000000067 0.000000022 0.000001350 20 6 -0.000000738 0.000001210 0.000001476 21 6 0.000000432 -0.000000543 0.000002422 22 6 0.000000811 -0.000001339 -0.000001457 23 6 -0.000000444 0.000000712 0.000001583 24 6 0.000000164 -0.000000360 -0.000001633 25 6 -0.000000082 0.000000299 0.000002918 26 6 0.000000444 -0.000000762 -0.000002086 27 6 -0.000000247 0.000000329 -0.000001435 28 6 0.000000241 -0.000000471 -0.000002361 29 6 -0.000000416 0.000000586 -0.000001591 30 6 -0.000000184 0.000000193 -0.000002076 31 6 -0.000000531 0.000000423 -0.000002220 32 1 0.000000328 -0.000000531 -0.000000494 33 1 0.000000463 -0.000000624 0.000000687 34 1 0.000000707 -0.000001010 0.000000838 35 1 -0.000000612 0.000000851 -0.000001046 36 1 -0.000000516 0.000000724 -0.000000753 37 1 -0.000000272 0.000000299 -0.000001659 38 1 -0.000000431 0.000000688 0.000000999 39 1 -0.000000856 0.000001371 0.000000979 40 1 0.000000301 -0.000000359 0.000001438 41 1 -0.000001080 0.000001749 0.000001672 42 1 0.000000844 -0.000001095 0.000002350 43 1 0.000001098 -0.000001782 -0.000001669 44 1 -0.000000283 0.000000648 0.000003291 45 1 0.000000759 -0.000001289 -0.000002277 46 1 -0.000000476 0.000000625 -0.000001057 47 1 0.000000407 -0.000000813 -0.000002650 48 1 -0.000000817 0.000001111 -0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001110 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 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00254 0.00354 0.00376 0.00587 Eigenvalues --- 0.00735 0.01019 0.01286 0.01433 0.01516 Eigenvalues --- 0.01814 0.01896 0.01912 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02202 0.02210 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02269 0.02368 Eigenvalues --- 0.02453 0.02491 0.02513 0.02791 0.04039 Eigenvalues --- 0.04855 0.05095 0.05221 0.05612 0.05653 Eigenvalues --- 0.05688 0.05777 0.06157 0.06653 0.06793 Eigenvalues --- 0.07827 0.08025 0.08452 0.09159 0.12694 Eigenvalues --- 0.14294 0.15282 0.15600 0.15951 0.15993 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16010 Eigenvalues --- 0.16047 0.16094 0.16265 0.16455 0.17127 Eigenvalues --- 0.17415 0.19645 0.20614 0.21787 0.22164 Eigenvalues --- 0.22634 0.22760 0.23212 0.23884 0.24008 Eigenvalues --- 0.24543 0.24655 0.24917 0.24977 0.25006 Eigenvalues --- 0.25261 0.25520 0.25873 0.26551 0.27434 Eigenvalues --- 0.28069 0.28851 0.29812 0.31406 0.32134 Eigenvalues --- 0.32748 0.33725 0.34205 0.34394 0.34454 Eigenvalues --- 0.34457 0.34625 0.34899 0.35117 0.35342 Eigenvalues --- 0.35360 0.35411 0.35466 0.35520 0.35557 Eigenvalues --- 0.35653 0.35897 0.35937 0.36048 0.36427 Eigenvalues --- 0.36891 0.41139 0.41663 0.42324 0.42782 Eigenvalues --- 0.43269 0.44727 0.44940 0.45324 0.46141 Eigenvalues --- 0.46529 0.46630 0.47247 0.47459 0.47623 Eigenvalues --- 0.48939 0.49325 0.49598 0.50022 0.52313 Eigenvalues --- 0.52685 0.53835 0.55126 0.56555 0.60619 Eigenvalues --- 0.64092 0.66472 1.26154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.97023310D-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= 1.51224877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 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1.20887 0.00000 0.00000 0.00000 0.00000 1.20887 D48 -3.05210 -0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07975 -0.00000 0.00000 0.00000 0.00000 0.07976 D50 1.16110 -0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 -0.00000 0.00000 0.00000 0.00000 -1.99023 D52 -0.95029 0.00000 0.00000 0.00000 0.00000 -0.95029 D53 2.18157 0.00000 0.00000 0.00000 0.00000 2.18157 D54 1.11608 -0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 0.00000 -0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13340 0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04022 0.00000 0.00000 -0.00000 -0.00000 1.04022 D60 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06397 -0.00000 0.00000 -0.00000 -0.00000 1.06396 D62 -1.02922 -0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88208 -0.00000 0.00000 -0.00002 -0.00002 1.88206 D64 -1.24613 -0.00000 0.00000 -0.00001 -0.00001 -1.24614 D65 -2.23630 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0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.427185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645124 2.625602 2 9 0 -3.560385 -0.997030 1.758461 3 9 0 -6.956533 -0.901356 -1.468954 4 8 0 -0.770050 0.266344 -1.211776 5 7 0 -2.127424 1.985369 0.758453 6 7 0 1.553467 -1.072886 0.258502 7 7 0 -1.847166 2.694292 -0.356554 8 7 0 -3.715147 3.485888 0.629604 9 7 0 8.604809 0.948070 -1.738070 10 6 0 -1.495739 -0.219738 -0.106950 11 6 0 -0.874989 -1.587782 0.300826 12 6 0 -1.371154 0.792302 1.060049 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802825 -2.540051 -0.894128 15 6 0 0.486437 -1.413593 0.912336 16 6 0 -3.933701 -0.792078 0.472926 17 6 0 -3.419115 -0.217994 -1.772635 18 6 0 2.652044 -0.969271 1.079839 19 6 0 -5.274919 -0.960552 0.168003 20 6 0 -4.754756 -0.376485 -2.130786 21 6 0 -3.248288 2.459363 1.322261 22 6 0 2.407036 -1.242419 2.403199 23 6 0 -5.662746 -0.745291 -1.148048 24 6 0 3.938458 -0.572861 0.494675 25 6 0 -2.827866 3.582710 -0.387803 26 6 0 5.135988 -0.650095 1.222210 27 6 0 3.975510 -0.100893 -0.826461 28 6 0 6.337636 -0.258577 0.653770 29 6 0 5.172020 0.291809 -1.406258 30 6 0 6.360803 0.216222 -0.666404 31 6 0 7.597645 0.619452 -1.257427 32 1 0 -1.535684 -2.012694 1.063683 33 1 0 -0.318988 1.059884 1.182470 34 1 0 -1.749381 0.384423 1.996088 35 1 0 -0.130766 -2.138336 -1.653807 36 1 0 -1.793453 -2.675380 -1.336236 37 1 0 -0.427947 -3.516434 -0.576274 38 1 0 -0.979134 1.217332 -1.286364 39 1 0 -2.686993 0.064218 -2.521122 40 1 0 -5.989052 -1.246862 0.931373 41 1 0 -5.092923 -0.218755 -3.149165 42 1 0 -3.672774 2.036700 2.221847 43 1 0 3.089896 -1.218565 3.241063 44 1 0 -2.894444 4.325753 -1.170329 45 1 0 5.135241 -1.030708 2.238696 46 1 0 3.048589 -0.045187 -1.387255 47 1 0 7.260726 -0.322530 1.220867 48 1 0 5.194296 0.658912 -2.427396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550890 4.266661 6.300971 0.000000 5 N 4.998574 3.456602 6.051018 2.946067 0.000000 6 N 2.562269 5.329833 8.685254 3.058429 4.811635 7 N 5.874068 4.586313 6.346003 2.790432 1.350688 8 N 7.092956 4.625454 5.844522 4.736004 2.188384 9 N 9.346486 12.806291 15.673167 9.414336 11.067494 10 C 3.817422 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594495 2.912426 6.360880 2.408141 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826809 14 C 3.952464 4.125686 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831394 2.985432 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325414 17 C 6.230558 3.618770 3.615595 2.750762 3.595787 18 C 2.537307 6.249446 9.941112 4.299881 5.628188 19 C 6.549094 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139528 4.563872 21 C 5.881039 3.497760 5.730305 4.168014 1.341226 22 C 1.713114 6.007164 10.138359 5.043638 5.803889 23 C 7.500753 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616412 11.075405 5.078021 6.588554 25 C 7.018620 5.110485 6.190447 3.988962 2.087109 26 C 4.704941 8.719796 12.390907 6.453328 7.740665 27 C 4.966003 8.017145 10.980124 4.775319 6.641555 28 C 6.079132 9.986815 13.477910 7.367157 8.758053 29 C 6.285010 9.377177 12.187263 5.945307 7.799744 30 C 6.760639 10.285034 13.388223 7.151854 8.786928 31 C 8.185520 11.670914 14.634948 8.375267 10.025292 32 H 2.798285 2.369326 6.085633 3.310276 4.053126 33 H 3.249172 3.881922 7.411715 2.562339 2.075272 34 H 3.285807 2.290112 6.385466 3.356103 2.058564 35 H 4.398234 4.970759 6.939408 2.527165 5.177894 36 H 4.823029 3.939043 5.460968 3.117144 5.120726 37 H 3.893269 4.648715 7.089284 3.851014 5.910969 38 H 5.148860 4.564780 6.344405 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330217 3.841816 40 H 6.966791 2.577773 2.610932 5.841307 5.038788 41 H 8.342798 5.199921 2.600403 4.761935 5.377902 42 H 5.774114 3.070973 5.747805 4.832156 2.128911 43 H 2.450278 6.817142 11.100253 6.077163 6.606736 44 H 7.961934 6.111735 6.626644 4.581873 3.128245 45 H 4.438191 8.708942 12.648099 6.961363 8.002133 46 H 4.890286 7.381062 10.042020 3.835342 5.959726 47 H 6.784024 10.855432 14.481044 8.411771 9.678718 48 H 7.108609 9.844186 12.288031 6.099612 8.094239 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976993 2.255767 0.000000 9 N 7.602104 10.686517 12.799520 0.000000 10 C 3.187331 2.945738 4.381774 10.297835 0.000000 11 C 2.482803 4.439981 5.823806 10.022685 1.556649 12 C 3.560170 2.418867 3.596525 10.362122 1.549720 13 C 4.629039 3.311611 4.122951 11.725943 1.531752 14 C 3.005535 5.364511 6.864060 10.068902 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146860 4.286410 12.850325 2.570504 17 C 5.439020 3.599683 4.424605 12.080383 2.544383 18 C 1.375573 5.977274 7.784104 6.859462 4.378855 19 C 6.829910 5.038109 4.734638 14.139406 3.860907 20 C 6.781397 4.586028 4.859883 13.430810 3.839489 21 C 6.055181 2.199263 1.323437 12.334729 3.505945 22 C 2.314529 6.419670 7.936224 7.769217 4.751671 23 C 7.359309 5.197677 4.985585 14.379802 4.327128 24 C 2.448262 6.698681 8.664256 5.391958 5.478791 25 C 6.425602 1.323645 1.353426 11.809767 4.038818 26 C 3.733892 7.902017 9.787755 4.832195 6.777292 27 C 2.826342 6.475911 8.609956 4.833400 5.519637 28 C 4.869046 8.759633 10.727537 3.509554 7.870322 29 C 4.210433 7.492848 9.660674 3.510672 6.812408 30 C 5.062384 8.579487 10.672166 2.592225 7.888492 31 C 6.457100 9.711900 11.821871 1.163351 9.204210 32 H 3.327824 4.926440 5.930674 10.929114 2.141651 33 H 2.984714 2.715734 4.210113 9.390219 2.164435 34 H 4.006465 3.298482 3.917984 11.021383 2.202751 35 H 2.762019 5.289914 7.049372 9.265165 2.817258 36 H 4.038941 5.458575 6.746751 11.018834 2.762237 37 H 3.254809 6.374604 7.828942 10.142596 3.496949 38 H 3.747769 1.949215 4.037704 9.598359 1.929525 39 H 5.196231 3.508269 4.763612 11.353376 2.707017 40 H 7.574471 5.860604 5.259337 14.997481 4.724718 41 H 7.517728 5.178751 5.468248 13.819571 4.711136 42 H 6.390450 3.226984 2.153410 12.946239 3.905674 43 H 3.358200 7.254507 8.675264 7.739531 5.764971 44 H 7.139381 2.102542 2.149113 11.998495 4.873257 45 H 4.092927 8.328562 10.065693 5.636322 7.080228 46 H 2.449504 5.703990 7.892043 5.655193 4.724465 47 H 5.836265 9.723331 11.632860 3.489454 8.857164 48 H 4.844462 7.616649 9.834390 3.491473 7.135339 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485196 17 C 3.556422 3.638535 1.395847 3.606757 4.887930 18 C 3.664612 4.391999 5.858031 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736303 4.795441 2.440053 4.672055 6.148682 21 C 4.801589 2.524179 3.399569 5.990560 5.395924 22 C 3.912919 4.496539 6.151304 4.781153 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519529 24 C 4.923101 5.511379 6.978105 5.317742 3.577391 25 C 5.569733 3.464775 4.004742 6.468799 6.134983 26 C 6.153053 6.667062 8.284594 6.581818 4.722000 27 C 5.197015 5.739646 6.963627 5.365311 4.113421 28 C 7.342569 7.790690 9.377594 7.654234 5.969711 29 C 6.558454 7.010441 8.228382 6.631778 5.498997 30 C 7.519751 7.943278 9.356033 7.678962 6.297372 31 C 8.893007 9.264984 10.649477 8.982335 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863495 4.219226 3.066963 35 H 2.162769 4.182370 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705442 3.781912 3.728799 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164054 5.049726 3.426894 5.648163 6.477663 41 H 5.618508 5.708877 3.426470 5.373876 7.003762 42 H 4.965359 2.862823 3.707332 6.236390 5.560430 43 H 4.949912 5.357366 7.149923 5.830901 3.498429 44 H 6.419687 4.447501 4.797087 7.182647 6.979107 45 H 6.339443 6.858990 8.567867 6.881376 4.849455 46 H 4.541330 5.121016 6.101647 4.615290 3.704764 47 H 8.284757 8.705060 10.370765 8.626208 6.868523 48 H 7.023322 7.435402 8.466956 6.967764 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429728 4.095828 6.828486 4.139488 4.715402 22 C 6.643320 7.240930 1.373288 8.005497 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707173 1.467795 9.227315 9.083149 25 C 4.593746 4.088115 7.273508 5.190205 4.735623 26 C 9.101695 9.074448 2.508411 10.468750 10.447214 27 C 8.044984 7.455833 2.477827 9.343362 8.831465 28 C 10.286773 10.054018 3.777594 11.643890 11.437168 29 C 9.360572 8.614043 3.757830 10.638856 9.975593 30 C 10.406323 9.851857 4.267277 11.724805 11.227260 31 C 11.745574 11.060550 5.696125 13.047267 12.423223 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599310 5.447252 5.719866 34 H 2.911259 4.165836 4.695161 4.192883 5.161623 35 H 4.560452 3.809866 4.072292 5.582874 4.971208 36 H 3.376471 2.978585 5.339538 4.162208 3.832173 37 H 4.562154 4.610648 4.326326 5.529884 5.567501 38 H 3.982750 2.872304 4.854441 5.031117 4.184331 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335985 4.593895 7.095306 3.970978 5.093089 43 H 7.561440 8.276807 2.219177 8.915178 9.544863 44 H 5.474718 4.613424 7.991499 5.950027 5.147259 45 H 9.242327 9.483053 2.740984 10.614336 10.832009 46 H 7.264330 6.481480 2.664157 8.516895 7.845686 47 H 11.229207 11.091934 4.655977 12.595952 12.474306 48 H 9.686980 8.682657 4.627605 10.907026 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845020 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844017 2.536932 9.742248 0.000000 25 C 2.088776 7.646944 5.229351 7.989411 0.000000 26 C 8.942865 3.031957 11.056213 1.403336 9.161428 27 C 7.959597 3.767479 9.665125 1.403399 7.749018 28 C 9.986191 4.413396 12.144653 2.424900 9.992336 29 C 9.112887 4.950854 10.887351 2.425464 8.710078 30 C 10.065839 5.213671 12.071545 2.799734 9.789918 31 C 11.299307 6.618850 13.330884 4.228608 10.873290 32 H 4.795745 4.234698 4.850845 5.688860 5.923268 33 H 3.249443 3.771204 6.102927 4.611374 3.889072 34 H 2.646911 4.481981 5.145509 5.960046 4.132204 35 H 6.301965 4.868512 5.727056 4.860584 6.450387 36 H 5.962360 5.803521 4.328058 6.373980 6.413519 37 H 6.875239 4.699525 5.950569 5.373737 7.496198 38 H 3.673776 5.579372 5.080083 5.528074 3.133726 39 H 4.563263 7.204537 3.375758 7.307360 4.117121 40 H 4.626087 8.524118 2.163803 9.959942 5.920988 41 H 5.528892 9.387546 2.146254 9.745194 5.216008 42 H 1.080780 6.910109 4.801630 8.229447 3.148697 43 H 7.575059 1.081149 9.802908 2.946122 8.440427 44 H 3.133947 8.478226 5.777497 8.570718 1.081153 45 H 9.127103 2.741347 11.320248 2.164144 9.570433 46 H 7.298281 4.026474 8.742695 2.147549 6.978056 47 H 10.871458 5.079608 13.145593 3.409910 10.937020 48 H 9.411630 5.892243 11.021972 3.410703 8.778588 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716851 4.881181 6.806505 6.119038 6.982100 34 H 7.005529 6.401304 8.222841 7.712998 8.537695 35 H 6.182640 4.658024 7.120297 5.838359 6.975627 36 H 7.659281 6.337885 8.712960 7.571455 8.677668 37 H 6.512129 5.578437 7.609189 6.822846 7.747772 38 H 6.868402 5.147594 7.712169 6.221548 7.433790 39 H 8.701828 6.876633 9.572255 7.940957 9.237190 40 H 11.144830 10.183110 12.369358 11.506588 12.538438 41 H 11.132188 9.361908 12.046642 10.424369 11.727794 42 H 9.263501 8.506335 10.389200 9.717931 10.598529 43 H 2.930088 4.310250 4.261863 5.311691 5.293935 44 H 9.745314 8.179835 10.467794 9.021984 10.139121 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295792 3.306841 0.000000 34 H 9.899874 2.580933 1.778833 0.000000 35 H 8.215282 3.061753 4.278845 4.722919 0.000000 36 H 9.952630 2.503039 4.740266 4.524237 1.775893 37 H 9.054262 2.485512 4.903850 4.855916 1.774415 38 H 8.597641 4.033055 2.560415 3.472968 3.480697 39 H 10.376849 4.299989 4.507260 4.624590 3.483931 40 H 13.887848 4.520674 6.126479 4.665781 6.465091 41 H 12.858141 5.798298 6.571791 6.165770 5.526653 42 H 11.880080 4.722933 3.644496 2.545669 6.708013 43 H 6.628312 5.173742 4.587986 5.247679 5.931138 44 H 11.127811 6.856599 4.778549 5.183768 7.046709 45 H 4.583595 6.844428 5.935891 7.032743 6.641480 46 H 4.599186 5.558213 4.377813 5.886603 3.815838 47 H 2.672599 8.958694 7.704844 9.070986 8.136035 48 H 2.673289 8.038516 6.602137 8.237549 6.064596 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115728 4.659054 2.402308 0.000000 40 H 4.978531 6.192725 6.007486 4.954014 0.000000 41 H 4.495356 6.265497 4.738738 2.502601 4.302423 42 H 6.196410 7.013963 4.498289 5.230507 4.220456 43 H 6.849895 5.676925 6.556537 8.259585 9.368178 44 H 7.089116 8.242354 3.652966 4.475305 6.711765 45 H 7.968179 6.712075 7.407112 9.221826 11.202933 46 H 5.510525 4.979312 4.222166 5.847608 9.407391 47 H 9.698084 8.517420 8.749438 10.635279 13.285135 48 H 7.819000 7.243603 6.302779 7.904249 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430395 7.574249 0.000000 44 H 5.422329 4.165623 9.274273 0.000000 45 H 11.588945 9.326865 2.285491 10.236648 0.000000 46 H 8.331787 7.908008 4.774918 7.380502 4.298010 47 H 13.104221 11.229842 4.720159 11.421551 2.460727 48 H 10.349789 10.106369 6.331259 8.969595 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572408814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029441470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3189 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2917 1133. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000844 -0.000001463 -0.000001116 2 9 0.000000554 -0.000000844 0.000000679 3 9 -0.000000670 0.000000895 0.000001919 4 8 -0.000000442 0.000000640 0.000000238 5 7 0.000000054 -0.000000334 0.000001778 6 7 0.000000046 -0.000000250 -0.000000989 7 7 0.000000128 0.000000168 0.000001961 8 7 0.000000345 -0.000000223 0.000003054 9 7 -0.000000591 0.000000687 -0.000002446 10 6 -0.000000034 0.000000004 0.000000625 11 6 0.000000121 -0.000000134 -0.000000544 12 6 0.000000489 -0.000000478 0.000000860 13 6 -0.000000157 0.000000318 0.000000715 14 6 -0.000000386 0.000000426 -0.000000984 15 6 0.000000339 -0.000000417 -0.000000892 16 6 0.000000228 -0.000000194 0.000001119 17 6 -0.000000614 0.000001008 0.000001086 18 6 0.000000323 -0.000000611 -0.000001411 19 6 -0.000000070 0.000000031 0.000001274 20 6 -0.000000810 0.000001174 0.000001498 21 6 0.000000703 -0.000000667 0.000002496 22 6 0.000000829 -0.000001320 -0.000001394 23 6 -0.000000146 0.000000766 0.000001624 24 6 0.000000197 -0.000000392 -0.000001665 25 6 -0.000000165 0.000000224 0.000003045 26 6 0.000000470 -0.000000760 -0.000002093 27 6 -0.000000348 0.000000336 -0.000001422 28 6 0.000000168 -0.000000544 -0.000002279 29 6 -0.000000424 0.000000604 -0.000001544 30 6 -0.000000170 0.000000200 -0.000002103 31 6 -0.000000396 0.000000478 -0.000002302 32 1 0.000000330 -0.000000540 -0.000000481 33 1 0.000000408 -0.000000585 0.000000703 34 1 0.000000656 -0.000001053 0.000000798 35 1 -0.000000600 0.000000872 -0.000001045 36 1 -0.000000515 0.000000724 -0.000000749 37 1 -0.000000273 0.000000307 -0.000001676 38 1 -0.000000348 0.000000723 0.000001013 39 1 -0.000000833 0.000001348 0.000001026 40 1 0.000000338 -0.000000363 0.000001476 41 1 -0.000001089 0.000001746 0.000001679 42 1 0.000000768 -0.000001041 0.000002339 43 1 0.000001146 -0.000001759 -0.000001709 44 1 -0.000000287 0.000000652 0.000003271 45 1 0.000000740 -0.000001331 -0.000002293 46 1 -0.000000458 0.000000654 -0.000001048 47 1 0.000000437 -0.000000832 -0.000002651 48 1 -0.000000832 0.000001146 -0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= -1.50D-11 DEPred=-9.43D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00264 0.00351 0.00383 0.00586 Eigenvalues --- 0.00737 0.01016 0.01262 0.01432 0.01516 Eigenvalues --- 0.01816 0.01897 0.01909 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02165 0.02171 Eigenvalues --- 0.02181 0.02197 0.02202 0.02211 0.02222 Eigenvalues --- 0.02244 0.02248 0.02257 0.02269 0.02366 Eigenvalues --- 0.02452 0.02494 0.02512 0.02789 0.04038 Eigenvalues --- 0.04856 0.05095 0.05214 0.05604 0.05653 Eigenvalues --- 0.05688 0.05774 0.06135 0.06645 0.06802 Eigenvalues --- 0.07810 0.08031 0.08450 0.09158 0.12702 Eigenvalues --- 0.14202 0.15237 0.15628 0.15948 0.15994 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16010 Eigenvalues --- 0.16051 0.16094 0.16266 0.16457 0.17141 Eigenvalues --- 0.17390 0.19644 0.20666 0.21736 0.22163 Eigenvalues --- 0.22627 0.22752 0.23216 0.23880 0.24008 Eigenvalues --- 0.24531 0.24661 0.24917 0.24975 0.25003 Eigenvalues --- 0.25261 0.25526 0.25874 0.26540 0.27435 Eigenvalues --- 0.28080 0.28852 0.29812 0.31404 0.32114 Eigenvalues --- 0.32739 0.33691 0.34206 0.34399 0.34453 Eigenvalues --- 0.34456 0.34625 0.34900 0.35129 0.35342 Eigenvalues --- 0.35361 0.35408 0.35465 0.35519 0.35557 Eigenvalues --- 0.35665 0.35897 0.35939 0.36041 0.36429 Eigenvalues --- 0.36906 0.41141 0.41670 0.42325 0.42773 Eigenvalues --- 0.43379 0.44702 0.44962 0.45322 0.46099 Eigenvalues --- 0.46528 0.46572 0.47220 0.47458 0.47610 Eigenvalues --- 0.48912 0.49297 0.49595 0.50004 0.52319 Eigenvalues --- 0.52726 0.53812 0.55121 0.56590 0.60593 Eigenvalues --- 0.64045 0.66458 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.69946743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55472226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 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-0.00000 3.13932 D30 -0.92907 0.00000 0.00000 0.00001 0.00001 -0.92907 D31 1.22729 0.00000 0.00000 0.00001 0.00001 1.22730 D32 -3.00568 0.00000 0.00000 0.00001 0.00001 -3.00568 D33 -2.99936 -0.00000 0.00000 0.00000 0.00000 -2.99935 D34 -0.84299 -0.00000 0.00000 0.00000 0.00000 -0.84299 D35 1.20722 0.00000 0.00000 0.00000 0.00000 1.20723 D36 1.17626 0.00000 0.00000 0.00001 0.00001 1.17626 D37 -2.95056 -0.00000 0.00000 0.00001 0.00001 -2.95056 D38 -0.90035 0.00000 0.00000 0.00001 0.00001 -0.90035 D39 1.23967 -0.00000 0.00000 -0.00000 -0.00000 1.23966 D40 -0.84124 -0.00000 0.00000 -0.00001 -0.00001 -0.84125 D41 -2.95101 -0.00000 0.00000 -0.00001 -0.00001 -2.95101 D42 -2.98657 -0.00000 0.00000 -0.00000 -0.00000 -2.98657 D43 1.21571 0.00000 0.00000 -0.00000 -0.00000 1.21571 D44 -0.89406 -0.00000 0.00000 -0.00000 -0.00000 -0.89406 D45 -0.88364 -0.00000 0.00000 -0.00000 -0.00000 -0.88365 D46 -2.96455 0.00000 0.00000 -0.00000 -0.00000 -2.96455 D47 1.20887 -0.00000 0.00000 -0.00000 -0.00000 1.20887 D48 -3.05210 -0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07976 -0.00000 0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 0.00000 0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95029 -0.00000 0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04022 -0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88206 0.00000 0.00000 0.00002 0.00002 1.88208 D64 -1.24614 0.00000 0.00000 0.00002 0.00002 -1.24613 D65 -2.23632 0.00000 0.00000 0.00002 0.00002 -2.23630 D66 0.91866 0.00000 0.00000 0.00002 0.00002 0.91868 D67 -0.15212 0.00000 0.00000 0.00002 0.00002 -0.15210 D68 3.00286 -0.00000 0.00000 0.00002 0.00002 3.00288 D69 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D70 3.12762 -0.00000 0.00000 -0.00000 -0.00000 3.12762 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D74 0.01843 0.00000 0.00000 0.00000 0.00000 0.01843 D75 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D76 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D78 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D83 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 0.00001 0.00001 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96349 0.00000 0.00000 0.00006 0.00006 -2.96343 D90 0.18044 0.00000 0.00000 0.00006 0.00006 0.18050 D91 0.19364 0.00000 0.00000 0.00006 0.00006 0.19370 D92 -2.94562 0.00000 0.00000 0.00006 0.00006 -2.94555 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00001 0.00001 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.792015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645149 2.625603 2 9 0 -3.560379 -0.997013 1.758473 3 9 0 -6.956544 -0.901353 -1.468926 4 8 0 -0.770054 0.266315 -1.211795 5 7 0 -2.127405 1.985371 0.758422 6 7 0 1.553461 -1.072891 0.258506 7 7 0 -1.847143 2.694280 -0.356595 8 7 0 -3.715109 3.485910 0.629566 9 7 0 8.604791 0.948132 -1.738046 10 6 0 -1.495739 -0.219750 -0.106957 11 6 0 -0.874994 -1.587792 0.300832 12 6 0 -1.371143 0.792302 1.060028 13 6 0 -2.971509 -0.418703 -0.465822 14 6 0 -0.802834 -2.540074 -0.894113 15 6 0 0.486433 -1.413604 0.912340 16 6 0 -3.933701 -0.792072 0.472938 17 6 0 -3.419124 -0.218014 -1.772632 18 6 0 2.652040 -0.969282 1.079842 19 6 0 -5.274921 -0.960542 0.168023 20 6 0 -4.754767 -0.376502 -2.130774 21 6 0 -3.248259 2.459386 1.322231 22 6 0 2.407036 -1.242440 2.403200 23 6 0 -5.662753 -0.745292 -1.148027 24 6 0 3.938452 -0.572861 0.494680 25 6 0 -2.827832 3.582710 -0.387848 26 6 0 5.135992 -0.650164 1.222190 27 6 0 3.975490 -0.100811 -0.826428 28 6 0 6.337637 -0.258631 0.653755 29 6 0 5.171997 0.291907 -1.406219 30 6 0 6.360791 0.216252 -0.666390 31 6 0 7.597630 0.619500 -1.257407 32 1 0 -1.535690 -2.012695 1.063693 33 1 0 -0.318975 1.059878 1.182446 34 1 0 -1.749372 0.384436 1.996073 35 1 0 -0.130773 -2.138370 -1.653796 36 1 0 -1.793463 -2.675402 -1.336219 37 1 0 -0.427961 -3.516456 -0.576249 38 1 0 -0.979127 1.217304 -1.286388 39 1 0 -2.687003 0.064185 -2.521126 40 1 0 -5.989051 -1.246840 0.931401 41 1 0 -5.092939 -0.218781 -3.149153 42 1 0 -3.672746 2.036739 2.221823 43 1 0 3.089899 -1.218587 3.241061 44 1 0 -2.894405 4.325745 -1.170381 45 1 0 5.135254 -1.030846 2.238650 46 1 0 3.048560 -0.045054 -1.387203 47 1 0 7.260736 -0.322637 1.220832 48 1 0 5.194263 0.659075 -2.427334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300970 0.000000 5 N 4.998596 3.456608 6.051020 2.946066 0.000000 6 N 2.562269 5.329824 8.685254 3.058427 4.811617 7 N 5.874089 4.586320 6.346009 2.790430 1.350688 8 N 7.092977 4.625470 5.844540 4.736005 2.188384 9 N 9.346483 12.806272 15.673167 9.414326 11.067440 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594515 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125688 6.394057 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249437 9.941112 4.299886 5.628177 19 C 6.549093 2.338913 2.347543 4.868563 4.351303 20 C 7.389892 4.115561 2.358248 4.139527 4.563873 21 C 5.881060 3.497774 5.730315 4.168015 1.341226 22 C 1.713114 6.007158 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616400 11.075404 5.078021 6.588530 25 C 7.018642 5.110497 6.190462 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453340 7.740676 27 C 4.966000 8.017120 10.980120 4.775298 6.641478 28 C 6.079131 9.986809 13.477912 7.367165 8.758050 29 C 6.285008 9.377152 12.187260 5.945286 7.799664 30 C 6.760637 10.285018 13.388223 7.151847 8.786884 31 C 8.185518 11.670896 14.634948 8.375258 10.025242 32 H 2.798282 2.369324 6.085630 3.310277 4.053129 33 H 3.249196 3.881921 7.411715 2.562343 2.075271 34 H 3.285827 2.290110 6.385460 3.356103 2.058564 35 H 4.398226 4.970761 6.939419 2.527163 5.177892 36 H 4.823022 3.939049 5.460977 3.117138 5.120727 37 H 3.893253 4.648716 7.089289 3.851013 5.910969 38 H 5.148876 4.564783 6.344411 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841814 40 H 6.966787 2.577772 2.610933 5.841306 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377901 42 H 5.774136 3.070989 5.747812 4.832159 2.128912 43 H 2.450279 6.817137 11.100253 6.077178 6.606746 44 H 7.961954 6.111748 6.626663 4.581872 3.128245 45 H 4.438191 8.708947 12.648101 6.961383 8.002178 46 H 4.890283 7.381029 10.042013 3.835301 5.959609 47 H 6.784024 10.855431 14.481048 8.411785 9.678735 48 H 7.108606 9.844154 12.288026 6.099579 8.094128 6 7 8 9 10 6 N 0.000000 7 N 5.112145 0.000000 8 N 6.976975 2.255767 0.000000 9 N 7.602105 10.686457 12.799446 0.000000 10 C 3.187324 2.945739 4.381779 10.297820 0.000000 11 C 2.482803 4.439981 5.823811 10.022687 1.556649 12 C 3.560154 2.418866 3.596525 10.362083 1.549720 13 C 4.629036 3.311615 4.122962 11.725934 1.531752 14 C 3.005542 5.364510 6.864067 10.068923 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498526 4.146866 4.286426 12.850312 2.570504 17 C 5.439020 3.599687 4.424615 12.080381 2.544383 18 C 1.375573 5.977263 7.784090 6.859462 4.378853 19 C 6.829906 5.038116 4.734656 14.139397 3.860908 20 C 6.781399 4.586033 4.859896 13.430811 3.839489 21 C 6.055164 2.199263 1.323437 12.334666 3.505949 22 C 2.314530 6.419678 7.936229 7.769214 4.751677 23 C 7.359308 5.197683 4.985602 14.379799 4.327128 24 C 2.448262 6.698655 8.664226 5.391957 5.478784 25 C 6.425584 1.323645 1.353425 11.809695 4.038821 26 C 3.733887 7.902028 9.787763 4.832195 6.777296 27 C 2.826348 6.475826 8.609866 4.833400 5.519613 28 C 4.869043 8.759630 10.727529 3.509554 7.870322 29 C 4.210437 7.492759 9.660576 3.510671 6.812384 30 C 5.062384 8.579439 10.672109 2.592225 7.888480 31 C 6.457101 9.711844 11.821804 1.163351 9.204196 32 H 3.327824 4.926442 5.930682 10.929117 2.141651 33 H 2.984692 2.715734 4.210110 9.390174 2.164436 34 H 4.006451 3.298482 3.917985 11.021347 2.202750 35 H 2.762026 5.289911 7.049377 9.265186 2.817257 36 H 4.038947 5.458574 6.746762 11.018854 2.762236 37 H 3.254821 6.374603 7.828950 10.142629 3.496949 38 H 3.747758 1.949212 4.037703 9.598329 1.929526 39 H 5.196232 3.508270 4.763618 11.353378 2.707016 40 H 7.574466 5.860611 5.259357 14.997469 4.724718 41 H 7.517731 5.178755 5.468260 13.819577 4.711136 42 H 6.390435 3.226984 2.153410 12.946179 3.905679 43 H 3.358199 7.254518 8.675271 7.739523 5.764978 44 H 7.139362 2.102542 2.149113 11.998417 4.873260 45 H 4.092918 8.328609 10.065742 5.636324 7.080241 46 H 2.449516 5.703860 7.891913 5.655193 4.724426 47 H 5.836261 9.723350 11.632876 3.489454 8.857170 48 H 4.844468 7.616522 9.834253 3.491472 7.135306 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446397 4.371227 2.449705 4.860311 5.826875 20 C 4.736304 4.795440 2.440053 4.672061 6.148683 21 C 4.801593 2.524180 3.399577 5.990566 5.395923 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511360 6.978101 5.317750 3.577390 25 C 5.569736 3.464775 4.004751 6.468802 6.134981 26 C 6.153048 6.667070 8.284597 6.581805 4.721996 27 C 5.197020 5.739586 6.963612 5.365348 4.113424 28 C 7.342566 7.790688 9.377595 7.654228 5.969709 29 C 6.558460 7.010382 8.228366 6.631815 5.498999 30 C 7.519752 7.943246 9.356026 7.678978 6.297372 31 C 8.893009 9.264948 10.649469 8.982354 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615292 34 H 2.743732 1.088849 2.863490 4.219225 3.066961 35 H 2.162769 4.182367 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738429 3.884109 2.130352 3.602697 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707340 6.236399 5.560430 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797097 7.182650 6.979106 45 H 6.339433 6.859025 8.567876 6.881341 4.849447 46 H 4.541341 5.120926 6.101622 4.615354 3.704770 47 H 8.284752 8.705073 10.370770 8.626192 6.868519 48 H 7.023331 7.435321 8.466934 6.967818 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095833 6.828473 4.139501 4.715409 22 C 6.643319 7.240936 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707174 1.467794 9.227310 9.083151 25 C 4.593759 4.088124 7.273495 5.190219 4.735634 26 C 9.101695 9.074455 2.508410 10.468750 10.447219 27 C 8.044967 7.455826 2.477827 9.343349 8.831462 28 C 10.286770 10.054024 3.777593 11.643888 11.437174 29 C 9.360554 8.614037 3.757829 10.638843 9.975591 30 C 10.406312 9.851857 4.267277 11.724798 11.227262 31 C 11.745562 11.060549 5.696124 13.047259 12.423225 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599298 5.447252 5.719866 34 H 2.911254 4.165832 4.695152 4.192878 5.161617 35 H 4.560457 3.809873 4.072295 5.582881 4.971218 36 H 3.376477 2.978588 5.339540 4.162217 3.832178 37 H 4.562156 4.610651 4.326331 5.529888 5.567505 38 H 3.982754 2.872309 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.335996 4.593899 7.095294 3.970989 5.093094 43 H 7.561439 8.276813 2.219176 8.915176 9.544868 44 H 5.474732 4.613435 7.991486 5.950043 5.147274 45 H 9.242331 9.483061 2.740982 10.614339 10.832015 46 H 7.264305 6.481466 2.664157 8.516877 7.845679 47 H 11.229209 11.091942 4.655976 12.595953 12.474313 48 H 9.686956 8.682646 4.627605 10.907009 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711892 8.830621 0.000000 24 C 7.843990 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229365 7.989382 0.000000 26 C 8.942873 3.031959 11.056215 1.403336 9.161438 27 C 7.959516 3.767474 9.665118 1.403399 7.748927 28 C 9.986185 4.413396 12.144655 2.424900 9.992330 29 C 9.112800 4.950848 10.887344 2.425463 8.709979 30 C 10.065788 5.213668 12.071543 2.799733 9.789863 31 C 11.299249 6.618847 13.330881 4.228607 10.873225 32 H 4.795752 4.234697 4.850842 5.688860 5.923273 33 H 3.249441 3.771213 6.102926 4.611349 3.889070 34 H 2.646912 4.481987 5.145503 5.960028 4.132204 35 H 6.301969 4.868508 5.727065 4.860592 6.450388 36 H 5.962369 5.803518 4.328066 6.373987 6.413525 37 H 6.875245 4.699518 5.950574 5.373751 7.496201 38 H 3.673775 5.579381 5.080087 5.528062 3.133725 39 H 4.563265 7.204546 3.375758 7.307363 4.117126 40 H 4.626100 8.524112 2.163803 9.959934 5.921003 41 H 5.528897 9.387552 2.146254 9.745199 5.216019 42 H 1.080780 6.910113 4.801637 8.229421 3.148696 43 H 7.575066 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478233 5.777514 8.570688 1.081153 45 H 9.127148 2.741354 11.320251 2.164144 9.570482 46 H 7.298163 4.026467 8.742684 2.147550 6.977920 47 H 10.871473 5.079610 13.145597 3.409910 10.937038 48 H 9.411511 5.892236 11.021963 3.410703 8.778448 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131962 8.076762 7.510308 8.385452 33 H 5.716861 4.881107 6.806502 6.118966 6.982061 34 H 7.005536 6.401251 8.222839 7.712944 8.537665 35 H 6.182626 4.658066 7.120291 5.838400 6.975644 36 H 7.659268 6.337919 8.712954 7.571489 8.677683 37 H 6.512111 5.578495 7.609183 6.822904 7.747799 38 H 6.868412 5.147544 7.712171 6.221499 7.433767 39 H 8.701837 6.876629 9.572262 7.940954 9.237193 40 H 11.144827 10.183095 12.369353 11.506572 12.538428 41 H 11.132195 9.361911 12.046650 10.424372 11.727800 42 H 9.263509 8.506261 10.389194 9.717850 10.598481 43 H 2.930093 4.310239 4.261863 5.311679 5.293928 44 H 9.745324 8.179740 10.467787 9.021879 10.139062 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295749 3.306842 0.000000 34 H 9.899840 2.580935 1.778833 0.000000 35 H 8.215302 3.061753 4.278840 4.722917 0.000000 36 H 9.952648 2.503040 4.740264 4.524237 1.775893 37 H 9.054293 2.485512 4.903847 4.855916 1.774415 38 H 8.597614 4.033056 2.560415 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624586 3.483937 40 H 13.887837 4.520670 6.126478 4.665776 6.465098 41 H 12.858148 5.798295 6.571792 6.165765 5.526663 42 H 11.880025 4.722943 3.644495 2.545670 6.708019 43 H 6.628305 5.173742 4.587997 5.247687 5.931134 44 H 11.127741 6.856604 4.778548 5.183768 7.046710 45 H 4.583596 6.844417 5.935934 7.032776 6.641444 46 H 4.599187 5.558224 4.377701 5.886525 3.815914 47 H 2.672600 8.958689 7.704859 9.070998 8.136017 48 H 2.673288 8.038525 6.602041 8.237476 6.064657 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659056 2.402311 0.000000 40 H 4.978540 6.192728 6.007490 4.954014 0.000000 41 H 4.495360 6.265502 4.738743 2.502602 4.302423 42 H 6.196422 7.013973 4.498289 5.230509 4.220468 43 H 6.849892 5.676918 6.556548 8.259594 9.368172 44 H 7.089121 8.242357 3.652965 4.475312 6.711783 45 H 7.968147 6.712025 7.407140 9.221836 11.202933 46 H 5.510582 4.979405 4.222082 5.847598 9.407371 47 H 9.698068 8.517397 8.749452 10.635290 13.285134 48 H 7.819052 7.243685 6.302707 7.904241 11.831319 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430402 7.574256 0.000000 44 H 5.422343 4.165623 9.274283 0.000000 45 H 11.588952 9.326909 2.285509 10.236697 0.000000 46 H 8.331786 7.907901 4.774905 7.380361 4.298009 47 H 13.104230 11.229857 4.720163 11.421569 2.460729 48 H 10.349791 10.106259 6.331245 8.969445 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573292282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030325361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1536 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000903 -0.000001357 -0.000001105 2 9 0.000000626 -0.000000856 0.000000770 3 9 -0.000000440 0.000000925 0.000001984 4 8 -0.000000331 0.000000608 0.000000539 5 7 0.000000357 -0.000000357 0.000001811 6 7 0.000000064 -0.000000125 -0.000001133 7 7 -0.000000090 0.000000240 0.000002064 8 7 0.000000230 -0.000000368 0.000003219 9 7 -0.000000546 0.000000684 -0.000002464 10 6 -0.000000047 0.000000105 0.000000338 11 6 0.000000028 -0.000000117 -0.000000526 12 6 0.000000395 -0.000000588 0.000000954 13 6 -0.000000177 0.000000303 0.000000863 14 6 -0.000000339 0.000000486 -0.000001069 15 6 0.000000290 -0.000000557 -0.000000822 16 6 0.000000095 -0.000000154 0.000000880 17 6 -0.000000588 0.000000980 0.000001120 18 6 0.000000346 -0.000000675 -0.000001422 19 6 0.000000131 0.000000015 0.000001411 20 6 -0.000000698 0.000001228 0.000001460 21 6 0.000000459 -0.000000567 0.000002417 22 6 0.000000798 -0.000001342 -0.000001433 23 6 -0.000000547 0.000000691 0.000001564 24 6 0.000000187 -0.000000347 -0.000001602 25 6 0.000000076 0.000000279 0.000002805 26 6 0.000000424 -0.000000758 -0.000002057 27 6 -0.000000237 0.000000309 -0.000001466 28 6 0.000000240 -0.000000472 -0.000002322 29 6 -0.000000430 0.000000580 -0.000001623 30 6 -0.000000187 0.000000207 -0.000002096 31 6 -0.000000522 0.000000426 -0.000002223 32 1 0.000000331 -0.000000534 -0.000000490 33 1 0.000000458 -0.000000643 0.000000688 34 1 0.000000729 -0.000000990 0.000000825 35 1 -0.000000625 0.000000833 -0.000001036 36 1 -0.000000500 0.000000727 -0.000000740 37 1 -0.000000272 0.000000294 -0.000001650 38 1 -0.000000451 0.000000675 0.000000981 39 1 -0.000000879 0.000001370 0.000000973 40 1 0.000000282 -0.000000360 0.000001427 41 1 -0.000001084 0.000001750 0.000001656 42 1 0.000000870 -0.000001086 0.000002333 43 1 0.000001076 -0.000001792 -0.000001661 44 1 -0.000000296 0.000000681 0.000003266 45 1 0.000000774 -0.000001271 -0.000002294 46 1 -0.000000479 0.000000624 -0.000001054 47 1 0.000000415 -0.000000817 -0.000002643 48 1 -0.000000818 0.000001112 -0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= -7.73D-12 DEPred=-1.79D-11 R= 4.31D-01 Trust test= 4.31D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00245 0.00357 0.00376 0.00590 Eigenvalues --- 0.00735 0.01019 0.01296 0.01440 0.01516 Eigenvalues --- 0.01814 0.01897 0.01915 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02202 0.02210 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02269 0.02370 Eigenvalues --- 0.02454 0.02494 0.02513 0.02792 0.04039 Eigenvalues --- 0.04855 0.05104 0.05220 0.05613 0.05653 Eigenvalues --- 0.05688 0.05779 0.06166 0.06658 0.06803 Eigenvalues --- 0.07850 0.08036 0.08454 0.09159 0.12694 Eigenvalues --- 0.14323 0.15288 0.15589 0.15952 0.15992 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16010 Eigenvalues --- 0.16048 0.16093 0.16270 0.16456 0.17134 Eigenvalues --- 0.17435 0.19659 0.20614 0.21816 0.22168 Eigenvalues --- 0.22647 0.22761 0.23226 0.23894 0.24011 Eigenvalues --- 0.24538 0.24652 0.24922 0.24975 0.25004 Eigenvalues --- 0.25255 0.25532 0.25875 0.26578 0.27433 Eigenvalues --- 0.28090 0.28865 0.29821 0.31409 0.32141 Eigenvalues --- 0.32754 0.33731 0.34211 0.34412 0.34454 Eigenvalues --- 0.34456 0.34624 0.34898 0.35146 0.35342 Eigenvalues --- 0.35360 0.35416 0.35466 0.35520 0.35559 Eigenvalues --- 0.35662 0.35896 0.35941 0.36050 0.36423 Eigenvalues --- 0.36906 0.41190 0.41670 0.42330 0.42783 Eigenvalues --- 0.43386 0.44723 0.44974 0.45330 0.46134 Eigenvalues --- 0.46529 0.46683 0.47310 0.47467 0.47641 Eigenvalues --- 0.48980 0.49328 0.49619 0.50047 0.52314 Eigenvalues --- 0.52725 0.53839 0.55124 0.56601 0.60695 Eigenvalues --- 0.64004 0.66496 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.78134067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47539 0.52461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A4 1.91233 0.00000 -0.00000 0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 -0.00000 -0.00000 0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 0.00000 2.15555 A42 2.13205 0.00000 -0.00000 0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 -0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 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2.07301 -0.00000 -0.00000 0.00000 -0.00000 2.07301 A74 2.10216 0.00000 -0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 -0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 -0.00000 0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 -0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 -0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 -0.00000 0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 0.00000 2.09484 A84 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 -0.00000 0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 -0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00452 D4 3.12567 0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 -0.00000 0.00000 -0.00000 -2.84975 D6 -0.76543 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.692290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645138 2.625602 2 9 0 -3.560382 -0.997023 1.758467 3 9 0 -6.956539 -0.901355 -1.468940 4 8 0 -0.770052 0.266330 -1.211786 5 7 0 -2.127415 1.985370 0.758437 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847155 2.694286 -0.356575 8 7 0 -3.715127 3.485900 0.629587 9 7 0 8.604800 0.948101 -1.738058 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874992 -1.587787 0.300829 12 6 0 -1.371149 0.792302 1.060038 13 6 0 -2.971508 -0.418699 -0.465823 14 6 0 -0.802829 -2.540062 -0.894121 15 6 0 0.486435 -1.413598 0.912338 16 6 0 -3.933701 -0.792076 0.472932 17 6 0 -3.419120 -0.218003 -1.772634 18 6 0 2.652042 -0.969277 1.079840 19 6 0 -5.274920 -0.960548 0.168013 20 6 0 -4.754762 -0.376493 -2.130780 21 6 0 -3.248273 2.459376 1.322248 22 6 0 2.407036 -1.242431 2.403199 23 6 0 -5.662750 -0.745292 -1.148038 24 6 0 3.938455 -0.572861 0.494678 25 6 0 -2.827849 3.582711 -0.387825 26 6 0 5.135990 -0.650127 1.222201 27 6 0 3.975501 -0.100854 -0.826446 28 6 0 6.337636 -0.258601 0.653763 29 6 0 5.172009 0.291855 -1.406239 30 6 0 6.360797 0.216237 -0.666397 31 6 0 7.597638 0.619475 -1.257417 32 1 0 -1.535687 -2.012695 1.063688 33 1 0 -0.318982 1.059881 1.182459 34 1 0 -1.749378 0.384429 1.996080 35 1 0 -0.130769 -2.138352 -1.653802 36 1 0 -1.793457 -2.675391 -1.336228 37 1 0 -0.427954 -3.516445 -0.576262 38 1 0 -0.979130 1.217318 -1.286376 39 1 0 -2.686998 0.064202 -2.521124 40 1 0 -5.989051 -1.246852 0.931387 41 1 0 -5.092932 -0.218767 -3.149159 42 1 0 -3.672759 2.036721 2.221837 43 1 0 3.089897 -1.218578 3.241062 44 1 0 -2.894424 4.325750 -1.170354 45 1 0 5.135247 -1.030772 2.238675 46 1 0 3.048575 -0.045125 -1.387231 47 1 0 7.260731 -0.322579 1.220851 48 1 0 5.194280 0.658989 -2.427367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550899 4.266662 6.300971 0.000000 5 N 4.998586 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058428 4.811626 7 N 5.874079 4.586317 6.346006 2.790431 1.350688 8 N 7.092968 4.625464 5.844533 4.736006 2.188384 9 N 9.346485 12.806281 15.673167 9.414331 11.067468 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594506 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952459 4.125686 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249441 9.941112 4.299884 5.628183 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881051 3.497770 5.730312 4.168015 1.341226 22 C 1.713114 6.007161 10.138359 5.043646 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616406 11.075405 5.078021 6.588542 25 C 7.018632 5.110493 6.190455 3.988962 2.087109 26 C 4.704941 8.719794 12.390908 6.453334 7.740670 27 C 4.966002 8.017133 10.980122 4.775310 6.641518 28 C 6.079131 9.986812 13.477911 7.367161 8.758051 29 C 6.285009 9.377165 12.187262 5.945297 7.799706 30 C 6.760638 10.285026 13.388223 7.151851 8.786906 31 C 8.185520 11.670905 14.634949 8.375263 10.025267 32 H 2.798283 2.369324 6.085632 3.310276 4.053127 33 H 3.249185 3.881921 7.411715 2.562341 2.075271 34 H 3.285819 2.290111 6.385462 3.356103 2.058563 35 H 4.398229 4.970760 6.939414 2.527164 5.177893 36 H 4.823025 3.939045 5.460973 3.117141 5.120727 37 H 3.893260 4.648715 7.089287 3.851014 5.910969 38 H 5.148869 4.564782 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330215 3.841815 40 H 6.966789 2.577772 2.610933 5.841307 5.038791 41 H 8.342800 5.199921 2.600402 4.761935 5.377901 42 H 5.774126 3.070985 5.747811 4.832158 2.128911 43 H 2.450279 6.817139 11.100253 6.077172 6.606743 44 H 7.961945 6.111743 6.626654 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961373 8.002154 46 H 4.890285 7.381046 10.042017 3.835323 5.959671 47 H 6.784024 10.855431 14.481046 8.411778 9.678726 48 H 7.108608 9.844170 12.288029 6.099597 8.094186 6 7 8 9 10 6 N 0.000000 7 N 5.112155 0.000000 8 N 6.976984 2.255768 0.000000 9 N 7.602104 10.686488 12.799483 0.000000 10 C 3.187327 2.945738 4.381778 10.297828 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362103 1.549720 13 C 4.629038 3.311613 4.122959 11.725939 1.531752 14 C 3.005539 5.364510 6.864065 10.068912 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498528 4.146863 4.286420 12.850319 2.570504 17 C 5.439020 3.599684 4.424611 12.080383 2.544383 18 C 1.375573 5.977269 7.784097 6.859462 4.378854 19 C 6.829908 5.038112 4.734650 14.139402 3.860908 20 C 6.781398 4.586029 4.859892 13.430811 3.839489 21 C 6.055172 2.199263 1.323437 12.334697 3.505948 22 C 2.314530 6.419675 7.936227 7.769216 4.751674 23 C 7.359308 5.197679 4.985596 14.379801 4.327128 24 C 2.448262 6.698669 8.664241 5.391958 5.478788 25 C 6.425593 1.323645 1.353426 11.809732 4.038820 26 C 3.733890 7.902022 9.787757 4.832195 6.777294 27 C 2.826345 6.475871 8.609912 4.833400 5.519626 28 C 4.869045 8.759631 10.727531 3.509554 7.870322 29 C 4.210435 7.492806 9.660627 3.510671 6.812396 30 C 5.062384 8.579464 10.672138 2.592225 7.888486 31 C 6.457101 9.711873 11.821837 1.163351 9.204203 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984703 2.715735 4.210111 9.390197 2.164436 34 H 4.006458 3.298482 3.917984 11.021366 2.202750 35 H 2.762023 5.289912 7.049376 9.265175 2.817257 36 H 4.038944 5.458574 6.746758 11.018843 2.762237 37 H 3.254815 6.374603 7.828947 10.142612 3.496949 38 H 3.747764 1.949213 4.037704 9.598345 1.929526 39 H 5.196232 3.508268 4.763616 11.353377 2.707017 40 H 7.574469 5.860607 5.259350 14.997475 4.724718 41 H 7.517730 5.178751 5.468256 13.819575 4.711136 42 H 6.390442 3.226984 2.153410 12.946209 3.905678 43 H 3.358199 7.254514 8.675268 7.739527 5.764975 44 H 7.139372 2.102542 2.149113 11.998456 4.873259 45 H 4.092923 8.328584 10.065715 5.636323 7.080234 46 H 2.449509 5.703929 7.891981 5.655193 4.724446 47 H 5.836263 9.723339 11.632866 3.489454 8.857167 48 H 4.844465 7.616589 9.834324 3.491472 7.135324 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556423 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391994 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072636 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511370 6.978103 5.317746 3.577391 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153051 6.667065 8.284595 6.581812 4.721998 27 C 5.197017 5.739618 6.963620 5.365328 4.113422 28 C 7.342568 7.790689 9.377595 7.654231 5.969710 29 C 6.558457 7.010413 8.228375 6.631796 5.498998 30 C 7.519751 7.943262 9.356030 7.678970 6.297372 31 C 8.893008 9.264967 10.649473 8.982344 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863492 4.219225 3.066962 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648165 6.477661 41 H 5.618509 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560431 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419689 4.447501 4.797093 7.182649 6.979107 45 H 6.339438 6.859006 8.567872 6.881360 4.849451 46 H 4.541335 5.120974 6.101636 4.615320 3.704767 47 H 8.284755 8.705066 10.370768 8.626200 6.868521 48 H 7.023326 7.435363 8.466945 6.967789 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095832 6.828479 4.139497 4.715407 22 C 6.643320 7.240934 1.373288 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707174 1.467795 9.227312 9.083150 25 C 4.593754 4.088120 7.273502 5.190213 4.735629 26 C 9.101695 9.074452 2.508411 10.468750 10.447217 27 C 8.044976 7.455830 2.477827 9.343356 8.831464 28 C 10.286771 10.054021 3.777593 11.643889 11.437171 29 C 9.360564 8.614041 3.757829 10.638850 9.975593 30 C 10.406318 9.851858 4.267277 11.724802 11.227262 31 C 11.745568 11.060550 5.696124 13.047263 12.423225 32 H 2.754882 3.848760 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911256 4.165833 4.695158 4.192880 5.161619 35 H 4.560454 3.809870 4.072293 5.582878 4.971214 36 H 3.376474 2.978587 5.339539 4.162212 3.832176 37 H 4.562154 4.610650 4.326328 5.529886 5.567503 38 H 3.982752 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593899 7.095300 3.970987 5.093094 43 H 7.561440 8.276811 2.219177 8.915177 9.544866 44 H 5.474726 4.613430 7.991493 5.950036 5.147267 45 H 9.242328 9.483058 2.740983 10.614337 10.832013 46 H 7.264318 6.481474 2.664157 8.516887 7.845684 47 H 11.229208 11.091938 4.655976 12.595952 12.474310 48 H 9.686968 8.682652 4.627605 10.907018 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844003 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229359 7.989397 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161432 27 C 7.959558 3.767477 9.665122 1.403399 7.748975 28 C 9.986187 4.413396 12.144654 2.424900 9.992332 29 C 9.112845 4.950851 10.887348 2.425464 8.710031 30 C 10.065813 5.213670 12.071545 2.799734 9.789891 31 C 11.299278 6.618848 13.330883 4.228608 10.873258 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771210 6.102927 4.611362 3.889071 34 H 2.646911 4.481986 5.145505 5.960038 4.132204 35 H 6.301968 4.868510 5.727061 4.860588 6.450388 36 H 5.962366 5.803519 4.328062 6.373984 6.413523 37 H 6.875243 4.699521 5.950572 5.373744 7.496200 38 H 3.673776 5.579377 5.080085 5.528068 3.133726 39 H 4.563265 7.204542 3.375758 7.307362 4.117123 40 H 4.626096 8.524115 2.163803 9.959938 5.920997 41 H 5.528896 9.387549 2.146254 9.745198 5.216014 42 H 1.080780 6.910112 4.801636 8.229434 3.148696 43 H 7.575064 1.081149 9.802909 2.946121 8.440433 44 H 3.133947 8.478231 5.777507 8.570703 1.081153 45 H 9.127123 2.741350 11.320250 2.164144 9.570455 46 H 7.298225 4.026471 8.742690 2.147550 6.977992 47 H 10.871463 5.079609 13.145595 3.409910 10.937027 48 H 9.411573 5.892240 11.021968 3.410703 8.778521 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716855 4.881146 6.806503 6.119004 6.982081 34 H 7.005532 6.401280 8.222840 7.712972 8.537681 35 H 6.182634 4.658043 7.120295 5.838378 6.975635 36 H 7.659275 6.337901 8.712957 7.571471 8.677675 37 H 6.512121 5.578464 7.609187 6.822873 7.747785 38 H 6.868407 5.147571 7.712169 6.221525 7.433779 39 H 8.701833 6.876632 9.572259 7.940957 9.237192 40 H 11.144828 10.183103 12.369355 11.506580 12.538433 41 H 11.132192 9.361910 12.046647 10.424371 11.727798 42 H 9.263503 8.506299 10.389195 9.717892 10.598505 43 H 2.930090 4.310245 4.261863 5.311685 5.293932 44 H 9.745318 8.179790 10.467790 9.021934 10.139092 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295772 3.306841 0.000000 34 H 9.899858 2.580934 1.778833 0.000000 35 H 8.215291 3.061753 4.278843 4.722918 0.000000 36 H 9.952639 2.503040 4.740265 4.524236 1.775893 37 H 9.054277 2.485512 4.903849 4.855916 1.774415 38 H 8.597628 4.033056 2.560415 3.472967 3.480696 39 H 10.376850 4.299987 4.507261 4.624587 3.483935 40 H 13.887843 4.520672 6.126479 4.665778 6.465094 41 H 12.858145 5.798297 6.571792 6.165767 5.526659 42 H 11.880052 4.722939 3.644495 2.545669 6.708018 43 H 6.628309 5.173742 4.587993 5.247685 5.931135 44 H 11.127777 6.856602 4.778549 5.183768 7.046710 45 H 4.583595 6.844423 5.935911 7.032759 6.641463 46 H 4.599186 5.558218 4.377760 5.886566 3.815874 47 H 2.672599 8.958691 7.704850 9.070992 8.136027 48 H 2.673289 8.038520 6.602092 8.237515 6.064624 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659056 2.402309 0.000000 40 H 4.978535 6.192726 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738740 2.502602 4.302423 42 H 6.196418 7.013970 4.498290 5.230509 4.220465 43 H 6.849893 5.676921 6.556544 8.259590 9.368175 44 H 7.089119 8.242356 3.652966 4.475309 6.711775 45 H 7.968164 6.712052 7.407125 9.221831 11.202933 46 H 5.510551 4.979356 4.222126 5.847604 9.407382 47 H 9.698077 8.517410 8.749445 10.635285 13.285134 48 H 7.819024 7.243642 6.302745 7.904246 11.831330 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422336 4.165623 9.274280 0.000000 45 H 11.588949 9.326884 2.285499 10.236670 0.000000 46 H 8.331787 7.907957 4.774912 7.380435 4.298010 47 H 13.104226 11.229847 4.720161 11.421558 2.460728 48 H 10.349791 10.106316 6.331253 8.969524 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571653785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028686774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2872 1202. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000871 -0.000001401 -0.000001103 2 9 0.000000588 -0.000000842 0.000000706 3 9 -0.000000531 0.000000914 0.000001956 4 8 -0.000000402 0.000000638 0.000000415 5 7 0.000000385 -0.000000399 0.000001765 6 7 0.000000106 -0.000000180 -0.000001051 7 7 -0.000000077 0.000000212 0.000002091 8 7 0.000000328 -0.000000198 0.000003048 9 7 -0.000000552 0.000000700 -0.000002462 10 6 -0.000000030 0.000000078 0.000000442 11 6 0.000000088 -0.000000144 -0.000000486 12 6 0.000000388 -0.000000517 0.000000905 13 6 -0.000000160 0.000000298 0.000000841 14 6 -0.000000359 0.000000465 -0.000001017 15 6 0.000000265 -0.000000517 -0.000000878 16 6 0.000000166 -0.000000177 0.000001024 17 6 -0.000000620 0.000000993 0.000001075 18 6 0.000000383 -0.000000639 -0.000001380 19 6 0.000000046 0.000000025 0.000001344 20 6 -0.000000749 0.000001205 0.000001471 21 6 0.000000532 -0.000000626 0.000002421 22 6 0.000000827 -0.000001314 -0.000001501 23 6 -0.000000381 0.000000722 0.000001585 24 6 0.000000128 -0.000000370 -0.000001646 25 6 -0.000000081 0.000000252 0.000002915 26 6 0.000000417 -0.000000777 -0.000002099 27 6 -0.000000277 0.000000326 -0.000001387 28 6 0.000000238 -0.000000516 -0.000002284 29 6 -0.000000506 0.000000600 -0.000001614 30 6 -0.000000220 0.000000178 -0.000002047 31 6 -0.000000395 0.000000465 -0.000002289 32 1 0.000000331 -0.000000530 -0.000000499 33 1 0.000000442 -0.000000627 0.000000687 34 1 0.000000706 -0.000001021 0.000000833 35 1 -0.000000607 0.000000854 -0.000001051 36 1 -0.000000519 0.000000724 -0.000000752 37 1 -0.000000271 0.000000295 -0.000001662 38 1 -0.000000406 0.000000679 0.000001001 39 1 -0.000000851 0.000001364 0.000000984 40 1 0.000000303 -0.000000359 0.000001448 41 1 -0.000001080 0.000001746 0.000001675 42 1 0.000000811 -0.000001101 0.000002389 43 1 0.000001101 -0.000001775 -0.000001680 44 1 -0.000000289 0.000000650 0.000003293 45 1 0.000000762 -0.000001309 -0.000002287 46 1 -0.000000462 0.000000644 -0.000001049 47 1 0.000000425 -0.000000826 -0.000002659 48 1 -0.000000811 0.000001139 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= -1.91D-11 DEPred=-1.69D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00165 0.00264 0.00352 0.00379 0.00584 Eigenvalues --- 0.00738 0.01015 0.01242 0.01429 0.01516 Eigenvalues --- 0.01815 0.01897 0.01908 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02165 0.02171 Eigenvalues --- 0.02181 0.02197 0.02202 0.02211 0.02222 Eigenvalues --- 0.02244 0.02248 0.02257 0.02269 0.02366 Eigenvalues --- 0.02450 0.02496 0.02512 0.02790 0.04039 Eigenvalues --- 0.04855 0.05107 0.05217 0.05597 0.05652 Eigenvalues --- 0.05688 0.05774 0.06138 0.06644 0.06807 Eigenvalues --- 0.07811 0.08033 0.08450 0.09159 0.12698 Eigenvalues --- 0.14181 0.15199 0.15623 0.15949 0.15993 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16010 Eigenvalues --- 0.16052 0.16094 0.16269 0.16455 0.17141 Eigenvalues --- 0.17384 0.19681 0.20650 0.21708 0.22165 Eigenvalues --- 0.22627 0.22743 0.23222 0.23886 0.24001 Eigenvalues --- 0.24526 0.24664 0.24922 0.24973 0.25002 Eigenvalues --- 0.25260 0.25532 0.25875 0.26556 0.27426 Eigenvalues --- 0.28094 0.28851 0.29812 0.31413 0.32101 Eigenvalues --- 0.32747 0.33664 0.34205 0.34401 0.34451 Eigenvalues --- 0.34455 0.34625 0.34898 0.35141 0.35342 Eigenvalues --- 0.35362 0.35405 0.35464 0.35520 0.35557 Eigenvalues --- 0.35679 0.35898 0.35943 0.36043 0.36421 Eigenvalues --- 0.36912 0.41166 0.41688 0.42326 0.42767 Eigenvalues --- 0.43460 0.44692 0.44964 0.45324 0.46048 Eigenvalues --- 0.46510 0.46538 0.47182 0.47459 0.47622 Eigenvalues --- 0.48867 0.49294 0.49577 0.49995 0.52310 Eigenvalues --- 0.52744 0.53807 0.55134 0.56639 0.60580 Eigenvalues --- 0.63925 0.66471 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.19251384D-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= 1.64856132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 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2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.510329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645147 2.625603 2 9 0 -3.560380 -0.997016 1.758471 3 9 0 -6.956543 -0.901353 -1.468929 4 8 0 -0.770053 0.266319 -1.211792 5 7 0 -2.127407 1.985371 0.758426 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847146 2.694281 -0.356589 8 7 0 -3.715114 3.485907 0.629570 9 7 0 8.604793 0.948125 -1.738049 10 6 0 -1.495739 -0.219749 -0.106957 11 6 0 -0.874993 -1.587791 0.300831 12 6 0 -1.371144 0.792302 1.060031 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802833 -2.540071 -0.894115 15 6 0 0.486433 -1.413603 0.912339 16 6 0 -3.933701 -0.792073 0.472937 17 6 0 -3.419123 -0.218011 -1.772633 18 6 0 2.652040 -0.969281 1.079841 19 6 0 -5.274921 -0.960543 0.168021 20 6 0 -4.754766 -0.376499 -2.130776 21 6 0 -3.248262 2.459383 1.322235 22 6 0 2.407036 -1.242439 2.403199 23 6 0 -5.662752 -0.745291 -1.148030 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827836 3.582710 -0.387842 26 6 0 5.135992 -0.650154 1.222193 27 6 0 3.975492 -0.100823 -0.826433 28 6 0 6.337637 -0.258622 0.653757 29 6 0 5.172000 0.291893 -1.406224 30 6 0 6.360792 0.216248 -0.666392 31 6 0 7.597632 0.619494 -1.257410 32 1 0 -1.535689 -2.012695 1.063692 33 1 0 -0.318977 1.059879 1.182449 34 1 0 -1.749373 0.384434 1.996075 35 1 0 -0.130772 -2.138365 -1.653797 36 1 0 -1.793461 -2.675399 -1.336222 37 1 0 -0.427960 -3.516453 -0.576253 38 1 0 -0.979128 1.217308 -1.286385 39 1 0 -2.687002 0.064190 -2.521125 40 1 0 -5.989051 -1.246843 0.931398 41 1 0 -5.092937 -0.218776 -3.149154 42 1 0 -3.672749 2.036734 2.221826 43 1 0 3.089898 -1.218586 3.241061 44 1 0 -2.894410 4.325745 -1.170375 45 1 0 5.135252 -1.030825 2.238657 46 1 0 3.048564 -0.045074 -1.387211 47 1 0 7.260735 -0.322621 1.220837 48 1 0 5.194267 0.659051 -2.427343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998593 3.456607 6.051019 2.946066 0.000000 6 N 2.562269 5.329825 8.685254 3.058427 4.811619 7 N 5.874086 4.586319 6.346008 2.790430 1.350688 8 N 7.092975 4.625468 5.844536 4.736005 2.188384 9 N 9.346484 12.806274 15.673167 9.414326 11.067447 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594513 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125688 6.394056 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985436 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249437 9.941112 4.299885 5.628178 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881058 3.497772 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043650 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616401 11.075404 5.078021 6.588533 25 C 7.018639 5.110496 6.190459 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453338 7.740673 27 C 4.966001 8.017123 10.980120 4.775301 6.641488 28 C 6.079131 9.986809 13.477912 7.367163 8.758049 29 C 6.285008 9.377155 12.187260 5.945288 7.799674 30 C 6.760637 10.285019 13.388222 7.151847 8.786889 31 C 8.185519 11.670898 14.634948 8.375259 10.025248 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249193 3.881921 7.411715 2.562343 2.075271 34 H 3.285825 2.290110 6.385461 3.356103 2.058564 35 H 4.398227 4.970761 6.939418 2.527163 5.177892 36 H 4.823023 3.939048 5.460976 3.117138 5.120727 37 H 3.893255 4.648715 7.089289 3.851013 5.910969 38 H 5.148874 4.564783 6.344410 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841814 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377901 42 H 5.774133 3.070987 5.747810 4.832158 2.128912 43 H 2.450279 6.817137 11.100253 6.077176 6.606746 44 H 7.961952 6.111746 6.626659 4.581872 3.128245 45 H 4.438191 8.708945 12.648101 6.961380 8.002170 46 H 4.890283 7.381033 10.042014 3.835306 5.959626 47 H 6.784024 10.855431 14.481048 8.411783 9.678732 48 H 7.108606 9.844157 12.288026 6.099583 8.094143 6 7 8 9 10 6 N 0.000000 7 N 5.112147 0.000000 8 N 6.976977 2.255767 0.000000 9 N 7.602105 10.686464 12.799456 0.000000 10 C 3.187324 2.945738 4.381778 10.297821 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560155 2.418867 3.596525 10.362087 1.549720 13 C 4.629036 3.311614 4.122960 11.725935 1.531752 14 C 3.005541 5.364510 6.864066 10.068920 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498526 4.146865 4.286423 12.850314 2.570504 17 C 5.439020 3.599685 4.424612 12.080381 2.544383 18 C 1.375573 5.977265 7.784092 6.859462 4.378853 19 C 6.829906 5.038115 4.734653 14.139398 3.860908 20 C 6.781399 4.586031 4.859893 13.430811 3.839489 21 C 6.055165 2.199263 1.323437 12.334673 3.505949 22 C 2.314530 6.419678 7.936229 7.769214 4.751676 23 C 7.359308 5.197681 4.985599 14.379799 4.327128 24 C 2.448262 6.698658 8.664229 5.391957 5.478785 25 C 6.425585 1.323645 1.353425 11.809704 4.038821 26 C 3.733888 7.902025 9.787761 4.832195 6.777295 27 C 2.826347 6.475838 8.609878 4.833400 5.519616 28 C 4.869044 8.759629 10.727529 3.509554 7.870322 29 C 4.210437 7.492771 9.660589 3.510671 6.812387 30 C 5.062384 8.579444 10.672116 2.592225 7.888481 31 C 6.457101 9.711851 11.821812 1.163351 9.204198 32 H 3.327824 4.926442 5.930680 10.929116 2.141651 33 H 2.984694 2.715734 4.210111 9.390179 2.164436 34 H 4.006452 3.298482 3.917985 11.021351 2.202750 35 H 2.762025 5.289911 7.049376 9.265183 2.817257 36 H 4.038946 5.458574 6.746760 11.018851 2.762237 37 H 3.254820 6.374603 7.828948 10.142625 3.496949 38 H 3.747759 1.949212 4.037703 9.598333 1.929526 39 H 5.196232 3.508269 4.763616 11.353377 2.707017 40 H 7.574467 5.860610 5.259354 14.997470 4.724718 41 H 7.517731 5.178753 5.468257 13.819576 4.711136 42 H 6.390436 3.226984 2.153410 12.946186 3.905678 43 H 3.358199 7.254517 8.675271 7.739524 5.764977 44 H 7.139364 2.102542 2.149113 11.998427 4.873259 45 H 4.092919 8.328601 10.065734 5.636324 7.080239 46 H 2.449514 5.703878 7.891931 5.655193 4.724431 47 H 5.836261 9.723346 11.632872 3.489454 8.857169 48 H 4.844467 7.616539 9.834272 3.491472 7.135311 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391990 5.858030 4.277854 2.217055 19 C 4.446396 4.371226 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801593 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511362 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134982 26 C 6.153049 6.667068 8.284596 6.581807 4.721997 27 C 5.197019 5.739594 6.963614 5.365343 4.113423 28 C 7.342567 7.790687 9.377595 7.654229 5.969709 29 C 6.558459 7.010390 8.228368 6.631810 5.498999 30 C 7.519752 7.943249 9.356027 7.678976 6.297372 31 C 8.893008 9.264952 10.649469 8.982351 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477660 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707339 6.236398 5.560430 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979106 45 H 6.339434 6.859019 8.567874 6.881347 4.849448 46 H 4.541339 5.120939 6.101626 4.615345 3.704769 47 H 8.284753 8.705070 10.370769 8.626194 6.868520 48 H 7.023329 7.435332 8.466936 6.967810 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429738 4.095832 6.828474 4.139499 4.715407 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707174 1.467794 9.227310 9.083150 25 C 4.593757 4.088122 7.273497 5.190217 4.735632 26 C 9.101694 9.074454 2.508410 10.468750 10.447219 27 C 8.044969 7.455827 2.477827 9.343351 8.831462 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360556 8.614038 3.757829 10.638844 9.975591 30 C 10.406313 9.851857 4.267277 11.724798 11.227262 31 C 11.745563 11.060549 5.696124 13.047260 12.423224 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599299 5.447252 5.719866 34 H 2.911255 4.165832 4.695153 4.192878 5.161618 35 H 4.560457 3.809873 4.072294 5.582880 4.971217 36 H 3.376477 2.978588 5.339539 4.162216 3.832178 37 H 4.562155 4.610651 4.326330 5.529887 5.567505 38 H 3.982753 2.872308 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593899 7.095295 3.970987 5.093093 43 H 7.561440 8.276813 2.219176 8.915176 9.544868 44 H 5.474730 4.613433 7.991488 5.950040 5.147271 45 H 9.242330 9.483060 2.740982 10.614338 10.832015 46 H 7.264308 6.481468 2.664157 8.516879 7.845680 47 H 11.229208 11.091941 4.655976 12.595953 12.474312 48 H 9.686959 8.682647 4.627605 10.907011 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843993 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229362 7.989385 0.000000 26 C 8.942871 3.031959 11.056215 1.403336 9.161436 27 C 7.959527 3.767475 9.665119 1.403399 7.748939 28 C 9.986184 4.413396 12.144654 2.424900 9.992330 29 C 9.112811 4.950849 10.887345 2.425463 8.709992 30 C 10.065794 5.213669 12.071543 2.799734 9.789870 31 C 11.299256 6.618847 13.330881 4.228607 10.873233 32 H 4.795751 4.234697 4.850843 5.688860 5.923272 33 H 3.249441 3.771212 6.102926 4.611352 3.889071 34 H 2.646912 4.481986 5.145504 5.960030 4.132204 35 H 6.301968 4.868509 5.727064 4.860591 6.450387 36 H 5.962368 5.803518 4.328065 6.373986 6.413523 37 H 6.875244 4.699519 5.950573 5.373750 7.496200 38 H 3.673775 5.579381 5.080086 5.528064 3.133725 39 H 4.563264 7.204545 3.375758 7.307363 4.117124 40 H 4.626098 8.524113 2.163803 9.959935 5.921001 41 H 5.528896 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910113 4.801636 8.229424 3.148696 43 H 7.575066 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478233 5.777511 8.570692 1.081153 45 H 9.127140 2.741353 11.320251 2.164144 9.570474 46 H 7.298180 4.026468 8.742685 2.147550 6.977939 47 H 10.871469 5.079610 13.145596 3.409910 10.937034 48 H 9.411527 5.892237 11.021964 3.410703 8.778467 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716858 4.881117 6.806501 6.118975 6.982065 34 H 7.005534 6.401258 8.222838 7.712951 8.537669 35 H 6.182628 4.658060 7.120292 5.838394 6.975642 36 H 7.659270 6.337914 8.712955 7.571484 8.677681 37 H 6.512114 5.578487 7.609184 6.822896 7.747796 38 H 6.868410 5.147551 7.712170 6.221505 7.433770 39 H 8.701836 6.876630 9.572261 7.940955 9.237193 40 H 11.144827 10.183097 12.369353 11.506574 12.538429 41 H 11.132194 9.361910 12.046649 10.424372 11.727799 42 H 9.263506 8.506271 10.389193 9.717861 10.598487 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745322 8.179753 10.467787 9.021893 10.139069 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295754 3.306842 0.000000 34 H 9.899844 2.580935 1.778833 0.000000 35 H 8.215299 3.061753 4.278841 4.722917 0.000000 36 H 9.952646 2.503040 4.740265 4.524237 1.775893 37 H 9.054289 2.485512 4.903848 4.855916 1.774415 38 H 8.597617 4.033056 2.560415 3.472967 3.480695 39 H 10.376850 4.299986 4.507261 4.624586 3.483937 40 H 13.887838 4.520671 6.126478 4.665776 6.465097 41 H 12.858147 5.798295 6.571792 6.165766 5.526662 42 H 11.880032 4.722941 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587997 5.247686 5.931134 44 H 11.127750 6.856603 4.778548 5.183768 7.046710 45 H 4.583596 6.844419 5.935927 7.032771 6.641450 46 H 4.599186 5.558222 4.377717 5.886535 3.815903 47 H 2.672600 8.958690 7.704855 9.070995 8.136020 48 H 2.673289 8.038524 6.602054 8.237486 6.064648 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115728 4.659056 2.402311 0.000000 40 H 4.978539 6.192728 6.007490 4.954014 0.000000 41 H 4.495360 6.265502 4.738742 2.502602 4.302423 42 H 6.196421 7.013971 4.498289 5.230508 4.220466 43 H 6.849892 5.676918 6.556548 8.259593 9.368173 44 H 7.089120 8.242356 3.652964 4.475310 6.711780 45 H 7.968152 6.712033 7.407136 9.221835 11.202933 46 H 5.510573 4.979392 4.222094 5.847599 9.407374 47 H 9.698071 8.517401 8.749450 10.635288 13.285134 48 H 7.819044 7.243674 6.302716 7.904242 11.831322 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430401 7.574256 0.000000 44 H 5.422340 4.165623 9.274283 0.000000 45 H 11.588951 9.326901 2.285506 10.236689 0.000000 46 H 8.331786 7.907916 4.774907 7.380381 4.298009 47 H 13.104229 11.229853 4.720162 11.421565 2.460729 48 H 10.349790 10.106274 6.331248 8.969465 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573599605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030632605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1353 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000905 -0.000001398 -0.000001066 2 9 0.000000607 -0.000000853 0.000000765 3 9 -0.000000486 0.000000917 0.000001967 4 8 -0.000000371 0.000000611 0.000000506 5 7 0.000000250 -0.000000338 0.000001891 6 7 0.000000049 -0.000000179 -0.000001106 7 7 0.000000001 0.000000232 0.000002028 8 7 0.000000336 -0.000000379 0.000003247 9 7 -0.000000631 0.000000664 -0.000002425 10 6 -0.000000057 0.000000083 0.000000346 11 6 0.000000037 -0.000000152 -0.000000513 12 6 0.000000406 -0.000000580 0.000000923 13 6 -0.000000191 0.000000296 0.000000850 14 6 -0.000000356 0.000000482 -0.000001038 15 6 0.000000343 -0.000000484 -0.000000890 16 6 0.000000142 -0.000000150 0.000000867 17 6 -0.000000565 0.000000980 0.000001146 18 6 0.000000312 -0.000000658 -0.000001434 19 6 0.000000100 0.000000015 0.000001392 20 6 -0.000000697 0.000001226 0.000001453 21 6 0.000000458 -0.000000576 0.000002400 22 6 0.000000793 -0.000001328 -0.000001419 23 6 -0.000000489 0.000000700 0.000001602 24 6 0.000000208 -0.000000356 -0.000001602 25 6 -0.000000046 0.000000296 0.000002806 26 6 0.000000400 -0.000000768 -0.000002073 27 6 -0.000000277 0.000000311 -0.000001423 28 6 0.000000212 -0.000000521 -0.000002220 29 6 -0.000000530 0.000000590 -0.000001675 30 6 -0.000000290 0.000000161 -0.000002035 31 6 -0.000000211 0.000000528 -0.000002371 32 1 0.000000338 -0.000000534 -0.000000494 33 1 0.000000461 -0.000000624 0.000000689 34 1 0.000000720 -0.000000994 0.000000832 35 1 -0.000000617 0.000000843 -0.000001041 36 1 -0.000000503 0.000000726 -0.000000746 37 1 -0.000000272 0.000000296 -0.000001659 38 1 -0.000000431 0.000000683 0.000000982 39 1 -0.000000879 0.000001368 0.000000979 40 1 0.000000290 -0.000000361 0.000001432 41 1 -0.000001088 0.000001751 0.000001658 42 1 0.000000874 -0.000001075 0.000002302 43 1 0.000001090 -0.000001785 -0.000001663 44 1 -0.000000287 0.000000676 0.000003268 45 1 0.000000768 -0.000001272 -0.000002292 46 1 -0.000000472 0.000000620 -0.000001060 47 1 0.000000444 -0.000000804 -0.000002643 48 1 -0.000000799 0.000001115 -0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000001110 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 0.000000034 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= 6.09D-11 DEPred=-2.51D-12 R=-2.43D+01 Trust test=-2.43D+01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00247 0.00356 0.00383 0.00588 Eigenvalues --- 0.00734 0.01020 0.01296 0.01437 0.01516 Eigenvalues --- 0.01814 0.01897 0.01914 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02202 0.02210 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02269 0.02376 Eigenvalues --- 0.02457 0.02493 0.02513 0.02792 0.04041 Eigenvalues --- 0.04856 0.05105 0.05220 0.05612 0.05653 Eigenvalues --- 0.05688 0.05783 0.06170 0.06657 0.06808 Eigenvalues --- 0.07846 0.08036 0.08454 0.09162 0.12692 Eigenvalues --- 0.14301 0.15271 0.15576 0.15952 0.15993 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16049 0.16094 0.16272 0.16457 0.17140 Eigenvalues --- 0.17440 0.19685 0.20623 0.21809 0.22165 Eigenvalues --- 0.22641 0.22759 0.23216 0.23887 0.24015 Eigenvalues --- 0.24532 0.24665 0.24923 0.24977 0.25007 Eigenvalues --- 0.25254 0.25542 0.25875 0.26587 0.27417 Eigenvalues --- 0.28117 0.28860 0.29825 0.31412 0.32139 Eigenvalues --- 0.32760 0.33726 0.34206 0.34395 0.34453 Eigenvalues --- 0.34455 0.34625 0.34896 0.35146 0.35342 Eigenvalues --- 0.35360 0.35408 0.35464 0.35520 0.35559 Eigenvalues --- 0.35676 0.35897 0.35946 0.36048 0.36429 Eigenvalues --- 0.36910 0.41292 0.41746 0.42332 0.42783 Eigenvalues --- 0.43322 0.44725 0.44972 0.45333 0.46115 Eigenvalues --- 0.46526 0.46671 0.47275 0.47462 0.47639 Eigenvalues --- 0.48947 0.49318 0.49625 0.50033 0.52310 Eigenvalues --- 0.52751 0.53835 0.55158 0.56630 0.60678 Eigenvalues --- 0.63935 0.66518 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.54013484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41892088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 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-0.00001 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12004 D105 3.13261 0.00000 0.00000 0.00001 0.00001 3.13262 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00001 0.00001 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.716921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645102 2.625602 2 9 0 -3.560389 -0.997038 1.758455 3 9 0 -6.956525 -0.901363 -1.468974 4 8 0 -0.770049 0.266366 -1.211764 5 7 0 -2.127439 1.985368 0.758475 6 7 0 1.553472 -1.072883 0.258499 7 7 0 -1.847184 2.694302 -0.356527 8 7 0 -3.715179 3.485871 0.629628 9 7 0 8.604824 0.948024 -1.738085 10 6 0 -1.495740 -0.219728 -0.106944 11 6 0 -0.874986 -1.587773 0.300823 12 6 0 -1.371162 0.792304 1.060062 13 6 0 -2.971505 -0.418688 -0.465825 14 6 0 -0.802818 -2.540033 -0.894138 15 6 0 0.486440 -1.413583 0.912333 16 6 0 -3.933702 -0.792082 0.472919 17 6 0 -3.419110 -0.217982 -1.772637 18 6 0 2.652047 -0.969263 1.079838 19 6 0 -5.274918 -0.960560 0.167990 20 6 0 -4.754749 -0.376478 -2.130794 21 6 0 -3.248312 2.459346 1.322280 22 6 0 2.407036 -1.242399 2.403199 23 6 0 -5.662740 -0.745293 -1.148061 24 6 0 3.938464 -0.572861 0.494672 25 6 0 -2.827894 3.582710 -0.387775 26 6 0 5.135988 -0.650059 1.222221 27 6 0 3.975524 -0.100940 -0.826481 28 6 0 6.337638 -0.258552 0.653778 29 6 0 5.172036 0.291750 -1.406281 30 6 0 6.360813 0.216198 -0.666414 31 6 0 7.597658 0.619416 -1.257440 32 1 0 -1.535680 -2.012692 1.063676 33 1 0 -0.318998 1.059892 1.182486 34 1 0 -1.749386 0.384417 1.996099 35 1 0 -0.130760 -2.138312 -1.653814 36 1 0 -1.793445 -2.675363 -1.336246 37 1 0 -0.427937 -3.516417 -0.576290 38 1 0 -0.979140 1.217352 -1.286348 39 1 0 -2.686986 0.064237 -2.521120 40 1 0 -5.989052 -1.246878 0.931356 41 1 0 -5.092912 -0.218743 -3.149173 42 1 0 -3.672797 2.036672 2.221860 43 1 0 3.089893 -1.218542 3.241064 44 1 0 -2.894475 4.325757 -1.170296 45 1 0 5.135235 -1.030632 2.238722 46 1 0 3.048607 -0.045262 -1.387284 47 1 0 7.260723 -0.322476 1.220886 48 1 0 5.194319 0.658816 -2.427433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550878 4.266660 6.300971 0.000000 5 N 4.998558 3.456596 6.051018 2.946068 0.000000 6 N 2.562269 5.329840 8.685254 3.058432 4.811650 7 N 5.874052 4.586307 6.346000 2.790434 1.350688 8 N 7.092940 4.625438 5.844508 4.736003 2.188384 9 N 9.346487 12.806306 15.673170 9.414346 11.067536 10 C 3.817413 2.889066 5.669209 1.408382 2.451620 11 C 2.840909 3.112081 6.370907 2.395153 3.813846 12 C 3.594479 2.912424 6.360881 2.408140 1.444407 13 C 4.996161 2.372487 4.137592 2.423249 2.826808 14 C 3.952471 4.125686 6.394044 2.824506 4.996500 15 C 1.749860 4.155268 7.831393 2.985428 4.290560 16 C 5.230959 1.354242 3.594489 3.737267 3.325410 17 C 6.230553 3.618770 3.615595 2.750763 3.595788 18 C 2.537308 6.249452 9.941112 4.299878 5.628197 19 C 6.549094 2.338913 2.347543 4.868563 4.351297 20 C 7.389884 4.115561 2.358248 4.139529 4.563873 21 C 5.881023 3.497747 5.730297 4.168012 1.341226 22 C 1.713113 6.007167 10.138358 5.043629 5.803883 23 C 7.500752 3.595982 1.342096 4.996593 4.856928 24 C 3.976588 7.616421 11.075406 5.078023 6.588574 25 C 7.018605 5.110474 6.190436 3.988962 2.087109 26 C 4.704941 8.719800 12.390907 6.453324 7.740666 27 C 4.966005 8.017162 10.980127 4.775335 6.641606 28 C 6.079132 9.986822 13.477910 7.367156 8.758063 29 C 6.285012 9.377195 12.187266 5.945322 7.799798 30 C 6.760640 10.285047 13.388224 7.151861 8.786962 31 C 8.185522 11.670929 14.634951 8.375276 10.025331 32 H 2.798287 2.369329 6.085634 3.310276 4.053124 33 H 3.249156 3.881922 7.411715 2.562335 2.075271 34 H 3.285791 2.290115 6.385472 3.356102 2.058564 35 H 4.398239 4.970759 6.939401 2.527167 5.177895 36 H 4.823035 3.939041 5.460961 3.117147 5.120725 37 H 3.893282 4.648716 7.089278 3.851015 5.910968 38 H 5.148848 4.564777 6.344402 0.976553 2.467740 39 H 6.424217 4.494874 4.502040 2.330218 3.841820 40 H 6.966793 2.577774 2.610932 5.841307 5.038785 41 H 8.342793 5.199921 2.600403 4.761936 5.377904 42 H 5.774098 3.070957 5.747797 4.832153 2.128911 43 H 2.450277 6.817144 11.100252 6.077153 6.606728 44 H 7.961918 6.111724 6.626632 4.581873 3.128245 45 H 4.438190 8.708942 12.648098 6.961352 8.002113 46 H 4.890288 7.381083 10.042025 3.835369 5.959798 47 H 6.784024 10.855436 14.481043 8.411766 9.678717 48 H 7.108611 9.844207 12.288035 6.099635 8.094312 6 7 8 9 10 6 N 0.000000 7 N 5.112181 0.000000 8 N 6.977008 2.255768 0.000000 9 N 7.602104 10.686564 12.799578 0.000000 10 C 3.187336 2.945739 4.381770 10.297847 0.000000 11 C 2.482803 4.439982 5.823802 10.022684 1.556649 12 C 3.560184 2.418867 3.596524 10.362151 1.549720 13 C 4.629042 3.311609 4.122942 11.725952 1.531752 14 C 3.005528 5.364512 6.864053 10.068888 2.546298 15 C 1.296971 4.891884 6.460508 8.860591 2.528488 16 C 5.498536 4.146855 4.286396 12.850336 2.570503 17 C 5.439019 3.599683 4.424597 12.080387 2.544383 18 C 1.375573 5.977284 7.784116 6.859463 4.378857 19 C 6.829913 5.038104 4.734622 14.139414 3.860907 20 C 6.781397 4.586027 4.859873 13.430812 3.839489 21 C 6.055196 2.199263 1.323437 12.334778 3.505942 22 C 2.314529 6.419664 7.936221 7.769219 4.751666 23 C 7.359310 5.197674 4.985572 14.379807 4.327128 24 C 2.448262 6.698703 8.664281 5.391958 5.478797 25 C 6.425618 1.323645 1.353426 11.809824 4.038816 26 C 3.733894 7.902018 9.787759 4.832195 6.777292 27 C 2.826339 6.475968 8.610016 4.833401 5.519654 28 C 4.869048 8.759644 10.727553 3.509554 7.870325 29 C 4.210431 7.492910 9.660741 3.510672 6.812425 30 C 5.062383 8.579525 10.672211 2.592225 7.888502 31 C 6.457100 9.711943 11.821923 1.163351 9.204222 32 H 3.327823 4.926440 5.930667 10.929113 2.141651 33 H 2.984731 2.715734 4.210115 9.390253 2.164435 34 H 4.006475 3.298482 3.917984 11.021409 2.202752 35 H 2.762013 5.289917 7.049368 9.265150 2.817258 36 H 4.038936 5.458575 6.746742 11.018820 2.762237 37 H 3.254798 6.374605 7.828936 10.142572 3.496949 38 H 3.747779 1.949218 4.037704 9.598383 1.929525 39 H 5.196229 3.508272 4.763609 11.353378 2.707018 40 H 7.574476 5.860598 5.259320 14.997491 4.724718 41 H 7.517726 5.178751 5.468241 13.819569 4.711136 42 H 6.390462 3.226983 2.153410 12.946285 3.905669 43 H 3.358200 7.254498 8.675258 7.739535 5.764966 44 H 7.139397 2.102542 2.149114 11.998556 4.873255 45 H 4.092932 8.328542 10.065674 5.636322 7.080222 46 H 2.449498 5.704073 7.892125 5.655194 4.724490 47 H 5.836267 9.723330 11.632864 3.489454 8.857163 48 H 4.844458 7.616733 9.834480 3.491473 7.135362 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904662 3.063783 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837527 4.485198 17 C 3.556420 3.638537 1.395847 3.606753 4.887928 18 C 3.664612 4.392006 5.858033 4.277849 2.217055 19 C 4.446396 4.371228 2.449705 4.860301 5.826878 20 C 4.736302 4.795442 2.440053 4.672050 6.148680 21 C 4.801585 2.524179 3.399562 5.990555 5.395925 22 C 3.912919 4.496533 6.151301 4.781155 2.437350 23 C 5.072635 5.065339 2.795507 5.186947 6.519528 24 C 4.923101 5.511395 6.978109 5.317735 3.577391 25 C 5.569731 3.464774 4.004735 6.468796 6.134984 26 C 6.153055 6.667062 8.284593 6.581823 4.722002 27 C 5.197012 5.739685 6.963638 5.365287 4.113420 28 C 7.342571 7.790697 9.377596 7.654234 5.969713 29 C 6.558452 7.010481 8.228393 6.631754 5.498995 30 C 7.519750 7.943303 9.356040 7.678950 6.297372 31 C 8.893006 9.265012 10.649485 8.982322 7.707817 32 H 1.094997 2.809819 2.634734 2.155971 2.114427 33 H 2.845449 1.092538 3.455275 4.184006 2.615299 34 H 2.743733 1.088848 2.863499 4.219226 3.066964 35 H 2.162769 4.182372 3.526791 1.090940 2.737021 36 H 2.169427 4.236193 2.690361 1.093214 3.441812 37 H 2.165375 4.704509 4.009722 1.093110 2.733861 38 H 3.224698 2.416606 2.705440 3.781912 3.728799 39 H 3.738427 3.884114 2.130353 3.602691 4.903385 40 H 5.164055 5.049727 3.426894 5.648160 6.477665 41 H 5.618506 5.708879 3.426470 5.373870 7.003759 42 H 4.965353 2.862822 3.707325 6.236382 5.560429 43 H 4.949911 5.357359 7.149920 5.830904 3.498428 44 H 6.419686 4.447501 4.797080 7.182644 6.979109 45 H 6.339449 6.858975 8.567864 6.881393 4.849459 46 H 4.541325 5.121073 6.101663 4.615252 3.704760 47 H 8.284760 8.705058 10.370764 8.626214 6.868525 48 H 7.023318 7.435454 8.466971 6.967731 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616028 6.749813 0.000000 19 C 1.385722 2.785943 7.979242 0.000000 20 C 2.761551 1.391879 8.094453 2.428196 0.000000 21 C 3.429716 4.095823 6.828497 4.139477 4.715396 22 C 6.643321 7.240926 1.373288 8.005498 8.520450 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875247 7.707173 1.467795 9.227320 9.083148 25 C 4.593736 4.088110 7.273520 5.190193 4.735615 26 C 9.101697 9.074446 2.508411 10.468752 10.447211 27 C 8.044997 7.455838 2.477827 9.343372 8.831467 28 C 10.286777 10.054017 3.777594 11.643893 11.437166 29 C 9.360585 8.614049 3.757830 10.638865 9.975596 30 C 10.406332 9.851859 4.267278 11.724812 11.227261 31 C 11.745584 11.060553 5.696125 13.047275 12.423224 32 H 2.754886 3.848762 4.315792 3.986369 4.821228 33 H 4.123030 4.469497 3.599321 5.447253 5.719865 34 H 2.911264 4.165841 4.695167 4.192889 5.161628 35 H 4.560449 3.809859 4.072290 5.582869 4.971201 36 H 3.376467 2.978580 5.339535 4.162202 3.832166 37 H 4.562152 4.610644 4.326321 5.529881 5.567495 38 H 3.982748 2.872301 4.854444 5.031114 4.184328 39 H 3.354378 1.084380 6.522291 3.870260 2.149936 40 H 2.154407 3.869730 8.646833 1.083833 3.414361 41 H 3.846042 2.167133 8.856196 3.403967 1.084588 42 H 3.335973 4.593891 7.095316 3.970966 5.093084 43 H 7.561441 8.276802 2.219178 8.915178 9.544859 44 H 5.474708 4.613418 7.991511 5.950014 5.147251 45 H 9.242325 9.483048 2.740985 10.614335 10.832006 46 H 7.264347 6.481489 2.664156 8.516908 7.845691 47 H 11.229209 11.091931 4.655977 12.595953 12.474303 48 H 9.686997 8.682666 4.627605 10.907039 10.007186 21 22 23 24 25 21 C 0.000000 22 C 6.845017 0.000000 23 C 4.711875 8.830620 0.000000 24 C 7.844040 2.536932 9.742250 0.000000 25 C 2.088776 7.646940 5.229341 7.989435 0.000000 26 C 8.942869 3.031956 11.056213 1.403336 9.161432 27 C 7.959651 3.767482 9.665131 1.403399 7.749079 28 C 9.986205 4.413396 12.144654 2.424900 9.992351 29 C 9.112946 4.950856 10.887356 2.425464 8.710146 30 C 10.065878 5.213673 12.071549 2.799734 9.789963 31 C 11.299353 6.618852 13.330888 4.228608 10.873342 32 H 4.795739 4.234699 4.850847 5.688860 5.923264 33 H 3.249445 3.771199 6.102927 4.611394 3.889073 34 H 2.646912 4.481975 5.145515 5.960059 4.132204 35 H 6.301962 4.868514 5.727049 4.860577 6.450385 36 H 5.962351 5.803523 4.328051 6.373975 6.413514 37 H 6.875233 4.699530 5.950565 5.373726 7.496195 38 H 3.673776 5.579365 5.080080 5.528085 3.133727 39 H 4.563262 7.204531 3.375758 7.307358 4.117119 40 H 4.626075 8.524121 2.163802 9.959948 5.920975 41 H 5.528888 9.387541 2.146254 9.745192 5.216002 42 H 1.080780 6.910105 4.801622 8.229467 3.148697 43 H 7.575054 1.081149 9.802907 2.946124 8.440421 44 H 3.133947 8.478222 5.777486 8.570743 1.081153 45 H 9.127084 2.741344 11.320246 2.164145 9.570414 46 H 7.298356 4.026477 8.742703 2.147549 6.978142 47 H 10.871460 5.079607 13.145592 3.409910 10.937022 48 H 9.411709 5.892246 11.021980 3.410703 8.778681 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811245 6.131954 8.076766 7.510299 8.385449 33 H 5.716851 4.881229 6.806513 6.119086 6.982129 34 H 7.005527 6.401338 8.222846 7.713032 8.537717 35 H 6.182646 4.657997 7.120298 5.838332 6.975615 36 H 7.659285 6.337864 8.712960 7.571433 8.677657 37 H 6.512136 5.578401 7.609188 6.822809 7.747752 38 H 6.868401 5.147627 7.712173 6.221583 7.433810 39 H 8.701824 6.876636 9.572251 7.940961 9.237191 40 H 11.144834 10.183121 12.369362 11.506599 12.538446 41 H 11.132184 9.361908 12.046638 10.424368 11.727791 42 H 9.263503 8.506385 10.389213 9.717985 10.598565 43 H 2.930086 4.310256 4.261863 5.311697 5.293938 44 H 9.745318 8.179899 10.467810 9.022057 10.139168 45 H 1.085407 3.406571 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784346 0.000000 33 H 8.295824 3.306842 0.000000 34 H 9.899898 2.580933 1.778832 0.000000 35 H 8.215268 3.061754 4.278848 4.722920 0.000000 36 H 9.952618 2.503039 4.740267 4.524237 1.775892 37 H 9.054240 2.485512 4.903852 4.855916 1.774415 38 H 8.597664 4.033055 2.560414 3.472969 3.480698 39 H 10.376850 4.299989 4.507260 4.624595 3.483924 40 H 13.887858 4.520676 6.126481 4.665787 6.465087 41 H 12.858139 5.798298 6.571791 6.165776 5.526644 42 H 11.880122 4.722924 3.644498 2.545668 6.708008 43 H 6.628317 5.173743 4.587979 5.247670 5.931140 44 H 11.127867 6.856595 4.778550 5.183768 7.046708 45 H 4.583594 6.844433 5.935872 7.032726 6.641498 46 H 4.599187 5.558208 4.377882 5.886650 3.815793 47 H 2.672599 8.958697 7.704842 9.070983 8.136042 48 H 2.673289 8.038512 6.602199 8.237595 6.064559 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115725 4.659050 2.402306 0.000000 40 H 4.978525 6.192723 6.007484 4.954014 0.000000 41 H 4.495349 6.265491 4.738735 2.502601 4.302423 42 H 6.196399 7.013955 4.498288 5.230505 4.220443 43 H 6.849897 5.676931 6.556529 8.259578 9.368181 44 H 7.089111 8.242351 3.652966 4.475303 6.711751 45 H 7.968195 6.712101 7.407099 9.221820 11.202934 46 H 5.510491 4.979256 4.222218 5.847615 9.407405 47 H 9.698090 8.517429 8.749436 10.635275 13.285138 48 H 7.818969 7.243553 6.302827 7.904256 11.831353 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430390 7.574244 0.000000 44 H 5.422321 4.165623 9.274267 0.000000 45 H 11.588941 9.326846 2.285481 10.236627 0.000000 46 H 8.331788 7.908075 4.774925 7.380591 4.298010 47 H 13.104216 11.229844 4.720156 11.421553 2.460727 48 H 10.349789 10.106441 6.331267 8.969696 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865573 0.0629280 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571049686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028081950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2233 2032. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 0.000000807 -0.000001450 -0.000001185 2 9 0.000000518 -0.000000841 0.000000626 3 9 -0.000000901 0.000000872 0.000001854 4 8 -0.000000452 0.000000651 0.000000010 5 7 -0.000000342 -0.000000249 0.000001780 6 7 0.000000006 -0.000000275 -0.000000864 7 7 0.000000256 0.000000078 0.000001812 8 7 0.000000278 -0.000000204 0.000002925 9 7 -0.000000655 0.000000660 -0.000002423 10 6 -0.000000115 -0.000000112 0.000000908 11 6 0.000000171 -0.000000016 -0.000000642 12 6 0.000000637 -0.000000465 0.000000772 13 6 -0.000000161 0.000000377 0.000000545 14 6 -0.000000409 0.000000368 -0.000000935 15 6 0.000000381 -0.000000429 -0.000000895 16 6 0.000000355 -0.000000208 0.000001291 17 6 -0.000000568 0.000001035 0.000001137 18 6 0.000000318 -0.000000541 -0.000001393 19 6 -0.000000285 0.000000036 0.000001138 20 6 -0.000000941 0.000001124 0.000001497 21 6 0.000001055 -0.000000769 0.000002566 22 6 0.000000854 -0.000001385 -0.000001335 23 6 0.000000248 0.000000819 0.000001729 24 6 0.000000222 -0.000000424 -0.000001725 25 6 -0.000000162 0.000000239 0.000003256 26 6 0.000000532 -0.000000716 -0.000002159 27 6 -0.000000388 0.000000340 -0.000001374 28 6 0.000000080 -0.000000523 -0.000002396 29 6 -0.000000235 0.000000587 -0.000001418 30 6 -0.000000144 0.000000208 -0.000002136 31 6 -0.000000450 0.000000485 -0.000002290 32 1 0.000000320 -0.000000550 -0.000000427 33 1 0.000000386 -0.000000550 0.000000724 34 1 0.000000580 -0.000001103 0.000000751 35 1 -0.000000599 0.000000888 -0.000001028 36 1 -0.000000524 0.000000710 -0.000000763 37 1 -0.000000267 0.000000299 -0.000001705 38 1 -0.000000300 0.000000771 0.000001048 39 1 -0.000000811 0.000001343 0.000001055 40 1 0.000000393 -0.000000365 0.000001512 41 1 -0.000001087 0.000001746 0.000001695 42 1 0.000000675 -0.000000991 0.000002339 43 1 0.000001193 -0.000001732 -0.000001745 44 1 -0.000000304 0.000000643 0.000003271 45 1 0.000000719 -0.000001360 -0.000002254 46 1 -0.000000461 0.000000666 -0.000001068 47 1 0.000000429 -0.000000834 -0.000002649 48 1 -0.000000854 0.000001148 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000076 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= -9.78D-11 DEPred=-2.72D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00261 0.00353 0.00385 0.00586 Eigenvalues --- 0.00736 0.01014 0.01258 0.01434 0.01516 Eigenvalues --- 0.01817 0.01899 0.01912 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02165 0.02171 Eigenvalues --- 0.02181 0.02197 0.02202 0.02211 0.02222 Eigenvalues --- 0.02244 0.02248 0.02257 0.02269 0.02374 Eigenvalues --- 0.02451 0.02498 0.02512 0.02789 0.04039 Eigenvalues --- 0.04857 0.05111 0.05212 0.05602 0.05652 Eigenvalues --- 0.05688 0.05779 0.06139 0.06648 0.06815 Eigenvalues --- 0.07827 0.08038 0.08451 0.09160 0.12710 Eigenvalues --- 0.14222 0.15199 0.15624 0.15952 0.15994 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16010 Eigenvalues --- 0.16057 0.16093 0.16271 0.16457 0.17155 Eigenvalues --- 0.17417 0.19701 0.20673 0.21705 0.22162 Eigenvalues --- 0.22619 0.22749 0.23228 0.23858 0.24019 Eigenvalues --- 0.24522 0.24685 0.24924 0.24973 0.25003 Eigenvalues --- 0.25259 0.25546 0.25876 0.26574 0.27414 Eigenvalues --- 0.28121 0.28846 0.29821 0.31412 0.32109 Eigenvalues --- 0.32752 0.33661 0.34207 0.34410 0.34449 Eigenvalues --- 0.34456 0.34625 0.34897 0.35174 0.35342 Eigenvalues --- 0.35362 0.35409 0.35465 0.35519 0.35559 Eigenvalues --- 0.35688 0.35898 0.35946 0.36041 0.36435 Eigenvalues --- 0.36936 0.41241 0.41712 0.42335 0.42771 Eigenvalues --- 0.43499 0.44697 0.44960 0.45329 0.46086 Eigenvalues --- 0.46529 0.46588 0.47234 0.47463 0.47618 Eigenvalues --- 0.48901 0.49298 0.49607 0.50026 0.52303 Eigenvalues --- 0.52795 0.53807 0.55169 0.56682 0.60628 Eigenvalues --- 0.63887 0.66497 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.40818988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43688 0.56312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 -0.00000 2.59514 R33 2.77373 0.00000 -0.00000 0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90066 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 -0.00000 0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 -0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 -0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12132 0.00000 -0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 0.00000 2.07401 A47 2.20714 -0.00000 -0.00000 0.00000 -0.00000 2.20714 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 -0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 -0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 -0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 -0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 -0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 -0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 -0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 -0.00000 0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 -0.00000 0.00000 2.07581 A72 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 -0.00000 0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 -0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 -0.00000 0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 -0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 -0.00000 0.00000 -0.00000 3.12568 D5 -2.84976 0.00000 0.00001 0.00000 0.00001 -2.84975 D6 -0.76545 0.00000 0.00001 0.00000 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0.00000 0.00304 D80 -3.13605 0.00000 -0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 -0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323 D86 -3.12578 -0.00000 0.00001 -0.00000 0.00000 -3.12577 D87 3.12985 -0.00000 -0.00000 0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96352 0.00000 0.00004 -0.00000 0.00004 -2.96348 D90 0.18041 0.00000 0.00004 -0.00000 0.00004 0.18046 D91 0.19361 0.00000 0.00005 -0.00000 0.00004 0.19365 D92 -2.94565 0.00000 0.00005 -0.00000 0.00004 -2.94560 D93 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00001 -0.00000 0.00001 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00000 -0.00000 0.00000 -3.12003 D105 3.13262 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 0.00000 -3.13946 D111 3.12422 0.00000 -0.00000 0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 -0.00000 -0.01093 D113 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.631275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645134 2.625601 2 9 0 -3.560383 -0.997028 1.758464 3 9 0 -6.956537 -0.901355 -1.468946 4 8 0 -0.770052 0.266336 -1.211783 5 7 0 -2.127419 1.985369 0.758444 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847160 2.694288 -0.356566 8 7 0 -3.715133 3.485898 0.629597 9 7 0 8.604804 0.948088 -1.738062 10 6 0 -1.495740 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300827 12 6 0 -1.371152 0.792302 1.060042 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802827 -2.540057 -0.894125 15 6 0 0.486436 -1.413596 0.912336 16 6 0 -3.933701 -0.792078 0.472929 17 6 0 -3.419119 -0.217999 -1.772634 18 6 0 2.652042 -0.969275 1.079840 19 6 0 -5.274920 -0.960551 0.168009 20 6 0 -4.754761 -0.376489 -2.130782 21 6 0 -3.248278 2.459372 1.322255 22 6 0 2.407036 -1.242427 2.403199 23 6 0 -5.662749 -0.745291 -1.148042 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827855 3.582712 -0.387814 26 6 0 5.135989 -0.650110 1.222206 27 6 0 3.975505 -0.100874 -0.826453 28 6 0 6.337636 -0.258587 0.653768 29 6 0 5.172015 0.291832 -1.406248 30 6 0 6.360800 0.216230 -0.666400 31 6 0 7.597641 0.619466 -1.257421 32 1 0 -1.535686 -2.012695 1.063685 33 1 0 -0.318985 1.059882 1.182464 34 1 0 -1.749380 0.384425 1.996082 35 1 0 -0.130768 -2.138345 -1.653805 36 1 0 -1.793455 -2.675386 -1.336232 37 1 0 -0.427951 -3.516440 -0.576268 38 1 0 -0.979132 1.217324 -1.286371 39 1 0 -2.686997 0.064210 -2.521123 40 1 0 -5.989052 -1.246858 0.931381 41 1 0 -5.092929 -0.218760 -3.149161 42 1 0 -3.672764 2.036715 2.221843 43 1 0 3.089897 -1.218574 3.241062 44 1 0 -2.894431 4.325753 -1.170342 45 1 0 5.135243 -1.030738 2.238686 46 1 0 3.048582 -0.045157 -1.387243 47 1 0 7.260728 -0.322552 1.220860 48 1 0 5.194288 0.658950 -2.427381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998582 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329830 8.685254 3.058429 4.811630 7 N 5.874075 4.586317 6.346004 2.790431 1.350688 8 N 7.092963 4.625464 5.844533 4.736007 2.188384 9 N 9.346485 12.806286 15.673168 9.414334 11.067480 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594502 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952461 4.125686 6.394053 2.824504 4.996500 15 C 1.749860 4.155262 7.831394 2.985434 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230560 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249442 9.941113 4.299883 5.628185 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563872 21 C 5.881046 3.497769 5.730312 4.168016 1.341226 22 C 1.713114 6.007162 10.138359 5.043644 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616408 11.075405 5.078022 6.588548 25 C 7.018628 5.110492 6.190454 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453332 7.740667 27 C 4.966003 8.017138 10.980124 4.775315 6.641536 28 C 6.079131 9.986813 13.477911 7.367160 8.758051 29 C 6.285010 9.377171 12.187264 5.945303 7.799724 30 C 6.760638 10.285029 13.388224 7.151853 8.786916 31 C 8.185520 11.670910 14.634950 8.375266 10.025278 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249180 3.881921 7.411715 2.562341 2.075271 34 H 3.285815 2.290111 6.385463 3.356103 2.058563 35 H 4.398231 4.970759 6.939412 2.527164 5.177893 36 H 4.823027 3.939043 5.460972 3.117142 5.120727 37 H 3.893264 4.648714 7.089287 3.851014 5.910969 38 H 5.148866 4.564782 6.344407 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761935 5.377901 42 H 5.774122 3.070985 5.747812 4.832159 2.128911 43 H 2.450278 6.817140 11.100253 6.077169 6.606741 44 H 7.961941 6.111742 6.626653 4.581874 3.128245 45 H 4.438191 8.708942 12.648100 6.961368 8.002142 46 H 4.890286 7.381054 10.042020 3.835333 5.959698 47 H 6.784024 10.855431 14.481046 8.411775 9.678720 48 H 7.108609 9.844178 12.288031 6.099605 8.094212 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976988 2.255768 0.000000 9 N 7.602104 10.686501 12.799498 0.000000 10 C 3.187329 2.945738 4.381778 10.297831 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560165 2.418867 3.596525 10.362111 1.549720 13 C 4.629039 3.311612 4.122959 11.725941 1.531752 14 C 3.005537 5.364510 6.864065 10.068908 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286420 12.850322 2.570504 17 C 5.439020 3.599683 4.424612 12.080384 2.544383 18 C 1.375573 5.977272 7.784099 6.859462 4.378855 19 C 6.829909 5.038111 4.734649 14.139404 3.860907 20 C 6.781399 4.586028 4.859892 13.430812 3.839489 21 C 6.055176 2.199263 1.323437 12.334710 3.505949 22 C 2.314529 6.419674 7.936225 7.769217 4.751673 23 C 7.359309 5.197678 4.985596 14.379802 4.327128 24 C 2.448262 6.698674 8.664246 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809746 4.038820 26 C 3.733891 7.902018 9.787753 4.832195 6.777293 27 C 2.826343 6.475890 8.609932 4.833400 5.519631 28 C 4.869046 8.759631 10.727531 3.509554 7.870322 29 C 4.210434 7.492826 9.660648 3.510672 6.812402 30 C 5.062384 8.579474 10.672149 2.592225 7.888489 31 C 6.457101 9.711885 11.821850 1.163351 9.204207 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984707 2.715735 4.210111 9.390207 2.164436 34 H 4.006461 3.298482 3.917984 11.021374 2.202750 35 H 2.762022 5.289913 7.049376 9.265171 2.817257 36 H 4.038943 5.458574 6.746759 11.018840 2.762237 37 H 3.254813 6.374604 7.828947 10.142605 3.496949 38 H 3.747766 1.949214 4.037705 9.598351 1.929525 39 H 5.196232 3.508268 4.763617 11.353378 2.707017 40 H 7.574470 5.860606 5.259349 14.997478 4.724718 41 H 7.517730 5.178750 5.468256 13.819574 4.711136 42 H 6.390446 3.226984 2.153410 12.946221 3.905678 43 H 3.358199 7.254512 8.675266 7.739529 5.764974 44 H 7.139376 2.102542 2.149113 11.998472 4.873259 45 H 4.092925 8.328572 10.065701 5.636323 7.080231 46 H 2.449506 5.703959 7.892011 5.655193 4.724456 47 H 5.836264 9.723334 11.632859 3.489454 8.857165 48 H 4.844463 7.616618 9.834355 3.491473 7.135332 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391996 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826877 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511374 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004747 6.468802 6.134983 26 C 6.153052 6.667063 8.284595 6.581815 4.721999 27 C 5.197016 5.739631 6.963624 5.365320 4.113422 28 C 7.342569 7.790689 9.377595 7.654233 5.969711 29 C 6.558456 7.010427 8.228379 6.631787 5.498997 30 C 7.519751 7.943270 9.356032 7.678967 6.297372 31 C 8.893008 9.264975 10.649476 8.982341 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648164 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707339 6.236396 5.560431 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339441 6.858998 8.567870 6.881368 4.849453 46 H 4.541333 5.120995 6.101642 4.615305 3.704765 47 H 8.284757 8.705062 10.370767 8.626205 6.868522 48 H 7.023324 7.435382 8.466951 6.967777 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095832 6.828481 4.139497 4.715407 22 C 6.643320 7.240933 1.373288 8.005496 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707174 1.467795 9.227314 9.083150 25 C 4.593753 4.088120 7.273505 5.190212 4.735628 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044980 7.455833 2.477827 9.343360 8.831465 28 C 10.286772 10.054021 3.777593 11.643890 11.437171 29 C 9.360568 8.614043 3.757830 10.638853 9.975594 30 C 10.406320 9.851858 4.267277 11.724804 11.227262 31 C 11.745571 11.060551 5.696125 13.047266 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821228 33 H 4.123029 4.469498 3.599307 5.447252 5.719866 34 H 2.911256 4.165833 4.695160 4.192880 5.161619 35 H 4.560453 3.809869 4.072293 5.582876 4.971212 36 H 3.376473 2.978587 5.339538 4.162211 3.832176 37 H 4.562154 4.610650 4.326327 5.529885 5.567503 38 H 3.982752 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335994 4.593900 7.095302 3.970987 5.093095 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474725 4.613430 7.991495 5.950035 5.147266 45 H 9.242327 9.483056 2.740983 10.614336 10.832012 46 H 7.264325 6.481478 2.664157 8.516891 7.845686 47 H 11.229207 11.091937 4.655977 12.595952 12.474309 48 H 9.686974 8.682656 4.627605 10.907023 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.844009 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229358 7.989402 0.000000 26 C 8.942864 3.031957 11.056214 1.403336 9.161428 27 C 7.959576 3.767478 9.665124 1.403399 7.748995 28 C 9.986186 4.413396 12.144654 2.424900 9.992332 29 C 9.112864 4.950853 10.887350 2.425464 8.710053 30 C 10.065824 5.213671 12.071546 2.799734 9.789902 31 C 11.299290 6.618849 13.330884 4.228608 10.873271 32 H 4.795749 4.234697 4.850845 5.688860 5.923270 33 H 3.249441 3.771208 6.102926 4.611368 3.889071 34 H 2.646911 4.481985 5.145506 5.960042 4.132204 35 H 6.301968 4.868511 5.727059 4.860587 6.450388 36 H 5.962366 5.803520 4.328061 6.373982 6.413523 37 H 6.875243 4.699522 5.950571 5.373741 7.496200 38 H 3.673777 5.579375 5.080084 5.528071 3.133727 39 H 4.563266 7.204541 3.375758 7.307362 4.117123 40 H 4.626096 8.524116 2.163803 9.959940 5.920996 41 H 5.528896 9.387548 2.146254 9.745197 5.216013 42 H 1.080780 6.910110 4.801637 8.229439 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478229 5.777505 8.570709 1.081153 45 H 9.127110 2.741348 11.320249 2.164144 9.570442 46 H 7.298253 4.026473 8.742693 2.147549 6.978023 47 H 10.871457 5.079608 13.145594 3.409910 10.937021 48 H 9.411600 5.892242 11.021971 3.410703 8.778553 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131958 8.076764 7.510303 8.385451 33 H 5.716852 4.881163 6.806503 6.119020 6.982090 34 H 7.005530 6.401292 8.222840 7.712985 8.537688 35 H 6.182638 4.658034 7.120297 5.838369 6.975632 36 H 7.659278 6.337894 8.712959 7.571464 8.677672 37 H 6.512126 5.578451 7.609189 6.822860 7.747779 38 H 6.868404 5.147582 7.712169 6.221536 7.433784 39 H 8.701832 6.876634 9.572258 7.940958 9.237193 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132191 9.361911 12.046646 10.424372 11.727797 42 H 9.263499 8.506316 10.389195 9.717909 10.598514 43 H 2.930089 4.310248 4.261863 5.311688 5.293933 44 H 9.745314 8.179811 10.467789 9.021957 10.139104 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295781 3.306841 0.000000 34 H 9.899866 2.580933 1.778833 0.000000 35 H 8.215288 3.061753 4.278844 4.722918 0.000000 36 H 9.952636 2.503039 4.740266 4.524236 1.775893 37 H 9.054271 2.485512 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560416 3.472968 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483934 40 H 13.887845 4.520672 6.126479 4.665778 6.465093 41 H 12.858145 5.798298 6.571791 6.165767 5.526657 42 H 11.880063 4.722939 3.644494 2.545669 6.708018 43 H 6.628311 5.173742 4.587991 5.247683 5.931136 44 H 11.127791 6.856602 4.778549 5.183767 7.046711 45 H 4.583595 6.844425 5.935900 7.032751 6.641472 46 H 4.599187 5.558216 4.377787 5.886584 3.815856 47 H 2.672600 8.958693 7.704846 9.070989 8.136032 48 H 2.673289 8.038518 6.602114 8.237531 6.064611 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659056 2.402308 0.000000 40 H 4.978533 6.192726 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738739 2.502602 4.302423 42 H 6.196418 7.013969 4.498291 5.230510 4.220466 43 H 6.849894 5.676922 6.556542 8.259589 9.368176 44 H 7.089120 8.242356 3.652966 4.475308 6.711774 45 H 7.968172 6.712064 7.407118 9.221829 11.202932 46 H 5.510538 4.979334 4.222146 5.847607 9.407387 47 H 9.698081 8.517416 8.749441 10.635283 13.285134 48 H 7.819013 7.243623 6.302761 7.904249 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430398 7.574251 0.000000 44 H 5.422335 4.165623 9.274277 0.000000 45 H 11.588948 9.326872 2.285494 10.236657 0.000000 46 H 8.331789 7.907982 4.774916 7.380468 4.298010 47 H 13.104225 11.229841 4.720159 11.421551 2.460728 48 H 10.349791 10.106341 6.331256 8.969558 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570076578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027109620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2283 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000893 -0.000001394 -0.000001101 2 9 0.000000606 -0.000000856 0.000000778 3 9 -0.000000502 0.000000916 0.000001963 4 8 -0.000000403 0.000000646 0.000000405 5 7 0.000000254 -0.000000335 0.000001801 6 7 0.000000112 -0.000000185 -0.000001101 7 7 0.000000009 0.000000260 0.000002033 8 7 0.000000237 -0.000000295 0.000003206 9 7 -0.000000589 0.000000669 -0.000002450 10 6 -0.000000015 0.000000085 0.000000440 11 6 0.000000066 -0.000000157 -0.000000531 12 6 0.000000419 -0.000000556 0.000000920 13 6 -0.000000151 0.000000300 0.000000838 14 6 -0.000000354 0.000000478 -0.000001031 15 6 0.000000255 -0.000000509 -0.000000841 16 6 0.000000119 -0.000000162 0.000000924 17 6 -0.000000619 0.000000997 0.000001077 18 6 0.000000418 -0.000000633 -0.000001391 19 6 0.000000043 0.000000019 0.000001350 20 6 -0.000000721 0.000001209 0.000001476 21 6 0.000000519 -0.000000626 0.000002445 22 6 0.000000791 -0.000001314 -0.000001446 23 6 -0.000000428 0.000000708 0.000001601 24 6 0.000000211 -0.000000356 -0.000001632 25 6 0.000000038 0.000000202 0.000002827 26 6 0.000000284 -0.000000775 -0.000002094 27 6 -0.000000321 0.000000273 -0.000001316 28 6 0.000000207 -0.000000567 -0.000002093 29 6 -0.000000623 0.000000590 -0.000001709 30 6 -0.000000288 0.000000173 -0.000002069 31 6 -0.000000148 0.000000557 -0.000002400 32 1 0.000000327 -0.000000536 -0.000000483 33 1 0.000000437 -0.000000621 0.000000685 34 1 0.000000710 -0.000001019 0.000000828 35 1 -0.000000617 0.000000848 -0.000001037 36 1 -0.000000509 0.000000727 -0.000000744 37 1 -0.000000271 0.000000299 -0.000001658 38 1 -0.000000393 0.000000675 0.000001009 39 1 -0.000000859 0.000001363 0.000000995 40 1 0.000000311 -0.000000361 0.000001443 41 1 -0.000001088 0.000001748 0.000001670 42 1 0.000000823 -0.000001078 0.000002339 43 1 0.000001094 -0.000001771 -0.000001704 44 1 -0.000000299 0.000000683 0.000003262 45 1 0.000000773 -0.000001277 -0.000002312 46 1 -0.000000452 0.000000631 -0.000001062 47 1 0.000000479 -0.000000801 -0.000002650 48 1 -0.000000786 0.000001127 -0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000034 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= 8.59D-11 DEPred=-3.63D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00245 0.00357 0.00393 0.00594 Eigenvalues --- 0.00734 0.01019 0.01310 0.01439 0.01516 Eigenvalues --- 0.01814 0.01899 0.01916 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02170 Eigenvalues --- 0.02182 0.02197 0.02202 0.02211 0.02222 Eigenvalues --- 0.02244 0.02248 0.02257 0.02269 0.02382 Eigenvalues --- 0.02457 0.02496 0.02513 0.02792 0.04047 Eigenvalues --- 0.04858 0.05139 0.05225 0.05613 0.05653 Eigenvalues --- 0.05688 0.05785 0.06184 0.06662 0.06810 Eigenvalues --- 0.07858 0.08058 0.08456 0.09163 0.12734 Eigenvalues --- 0.14348 0.15276 0.15684 0.15956 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16053 0.16092 0.16281 0.16457 0.17170 Eigenvalues --- 0.17457 0.19720 0.20644 0.21835 0.22170 Eigenvalues --- 0.22657 0.22761 0.23255 0.23902 0.24023 Eigenvalues --- 0.24554 0.24678 0.24928 0.24975 0.25006 Eigenvalues --- 0.25257 0.25556 0.25878 0.26621 0.27412 Eigenvalues --- 0.28133 0.28881 0.29838 0.31419 0.32164 Eigenvalues --- 0.32767 0.33739 0.34208 0.34447 0.34454 Eigenvalues --- 0.34466 0.34626 0.34894 0.35253 0.35342 Eigenvalues --- 0.35360 0.35404 0.35465 0.35521 0.35560 Eigenvalues --- 0.35704 0.35897 0.35950 0.36061 0.36480 Eigenvalues --- 0.36933 0.41330 0.41940 0.42355 0.42788 Eigenvalues --- 0.43461 0.44740 0.45001 0.45339 0.46123 Eigenvalues --- 0.46524 0.46693 0.47248 0.47464 0.47670 Eigenvalues --- 0.48956 0.49336 0.49625 0.50106 0.52294 Eigenvalues --- 0.52781 0.53844 0.55187 0.56686 0.60716 Eigenvalues --- 0.63882 0.66577 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.86132009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67028 0.32972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.495708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645121 2.625602 2 9 0 -3.560386 -0.997036 1.758459 3 9 0 -6.956533 -0.901359 -1.468957 4 8 0 -0.770051 0.266347 -1.211775 5 7 0 -2.127428 1.985369 0.758454 6 7 0 1.553468 -1.072884 0.258502 7 7 0 -1.847169 2.694293 -0.356552 8 7 0 -3.715149 3.485890 0.629608 9 7 0 8.604812 0.948063 -1.738073 10 6 0 -1.495740 -0.219737 -0.106949 11 6 0 -0.874989 -1.587780 0.300826 12 6 0 -1.371158 0.792303 1.060050 13 6 0 -2.971507 -0.418695 -0.465825 14 6 0 -0.802823 -2.540049 -0.894129 15 6 0 0.486437 -1.413590 0.912336 16 6 0 -3.933702 -0.792082 0.472925 17 6 0 -3.419116 -0.217992 -1.772635 18 6 0 2.652044 -0.969269 1.079839 19 6 0 -5.274919 -0.960557 0.168001 20 6 0 -4.754756 -0.376484 -2.130787 21 6 0 -3.248291 2.459364 1.322264 22 6 0 2.407037 -1.242416 2.403199 23 6 0 -5.662746 -0.745293 -1.148050 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827868 3.582713 -0.387800 26 6 0 5.135989 -0.650092 1.222211 27 6 0 3.975512 -0.100897 -0.826463 28 6 0 6.337637 -0.258576 0.653770 29 6 0 5.172023 0.291803 -1.406260 30 6 0 6.360805 0.216218 -0.666406 31 6 0 7.597648 0.619446 -1.257430 32 1 0 -1.535683 -2.012694 1.063683 33 1 0 -0.318992 1.059886 1.182474 34 1 0 -1.749386 0.384422 1.996088 35 1 0 -0.130765 -2.138333 -1.653808 36 1 0 -1.793451 -2.675379 -1.336236 37 1 0 -0.427944 -3.516432 -0.576275 38 1 0 -0.979134 1.217334 -1.286361 39 1 0 -2.686993 0.064222 -2.521121 40 1 0 -5.989052 -1.246869 0.931371 41 1 0 -5.092923 -0.218753 -3.149166 42 1 0 -3.672778 2.036701 2.221848 43 1 0 3.089897 -1.218562 3.241063 44 1 0 -2.894445 4.325756 -1.170325 45 1 0 5.135241 -1.030701 2.238699 46 1 0 3.048591 -0.045194 -1.387258 47 1 0 7.260727 -0.322526 1.220868 48 1 0 5.194299 0.658902 -2.427400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550890 4.266661 6.300971 0.000000 5 N 4.998574 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329833 8.685255 3.058430 4.811638 7 N 5.874067 4.586316 6.346004 2.790432 1.350688 8 N 7.092956 4.625461 5.844528 4.736006 2.188384 9 N 9.346486 12.806295 15.673169 9.414339 11.067503 10 C 3.817422 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370909 2.395154 3.813846 12 C 3.594495 2.912427 6.360879 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826809 14 C 3.952464 4.125683 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831395 2.985432 4.290559 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615596 2.750762 3.595785 18 C 2.537308 6.249447 9.941113 4.299882 5.628191 19 C 6.549095 2.338913 2.347543 4.868564 4.351300 20 C 7.389889 4.115561 2.358248 4.139528 4.563871 21 C 5.881040 3.497767 5.730308 4.168015 1.341226 22 C 1.713114 6.007165 10.138360 5.043639 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616414 11.075406 5.078023 6.588559 25 C 7.018620 5.110490 6.190451 3.988963 2.087109 26 C 4.704941 8.719798 12.390908 6.453330 7.740669 27 C 4.966003 8.017147 10.980125 4.775323 6.641562 28 C 6.079132 9.986817 13.477911 7.367159 8.758058 29 C 6.285011 9.377181 12.187265 5.945310 7.799752 30 C 6.760639 10.285037 13.388224 7.151857 8.786935 31 C 8.185521 11.670918 14.634951 8.375271 10.025300 32 H 2.798285 2.369324 6.085634 3.310276 4.053126 33 H 3.249171 3.881922 7.411715 2.562340 2.075271 34 H 3.285809 2.290112 6.385463 3.356103 2.058563 35 H 4.398234 4.970757 6.939407 2.527165 5.177894 36 H 4.823029 3.939039 5.460968 3.117144 5.120726 37 H 3.893270 4.648713 7.089285 3.851015 5.910969 38 H 5.148859 4.564781 6.344407 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330216 3.841814 40 H 6.966791 2.577772 2.610933 5.841307 5.038789 41 H 8.342799 5.199921 2.600403 4.761935 5.377900 42 H 5.774116 3.070981 5.747808 4.832158 2.128911 43 H 2.450278 6.817143 11.100254 6.077164 6.606739 44 H 7.961933 6.111741 6.626649 4.581874 3.128245 45 H 4.438190 8.708943 12.648100 6.961363 8.002135 46 H 4.890287 7.381065 10.042022 3.835346 5.959735 47 H 6.784024 10.855434 14.481046 8.411773 9.678722 48 H 7.108610 9.844189 12.288032 6.099616 8.094249 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602104 10.686525 12.799528 0.000000 10 C 3.187332 2.945738 4.381777 10.297838 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560173 2.418867 3.596525 10.362129 1.549720 13 C 4.629040 3.311612 4.122955 11.725946 1.531752 14 C 3.005534 5.364511 6.864063 10.068901 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498532 4.146862 4.286416 12.850328 2.570504 17 C 5.439021 3.599683 4.424608 12.080385 2.544383 18 C 1.375573 5.977276 7.784106 6.859463 4.378856 19 C 6.829910 5.038111 4.734645 14.139409 3.860907 20 C 6.781398 4.586028 4.859887 13.430812 3.839489 21 C 6.055184 2.199263 1.323437 12.334737 3.505947 22 C 2.314529 6.419671 7.936225 7.769218 4.751672 23 C 7.359310 5.197677 4.985591 14.379804 4.327128 24 C 2.448262 6.698685 8.664259 5.391958 5.478793 25 C 6.425604 1.323645 1.353426 11.809775 4.038820 26 C 3.733892 7.902019 9.787757 4.832195 6.777293 27 C 2.826342 6.475919 8.609963 4.833401 5.519640 28 C 4.869046 8.759637 10.727540 3.509554 7.870324 29 C 4.210433 7.492857 9.660682 3.510672 6.812411 30 C 5.062384 8.579493 10.672172 2.592225 7.888495 31 C 6.457101 9.711907 11.821878 1.163351 9.204213 32 H 3.327823 4.926441 5.930676 10.929114 2.141651 33 H 2.984718 2.715734 4.210112 9.390228 2.164436 34 H 4.006469 3.298482 3.917984 11.021391 2.202750 35 H 2.762019 5.289914 7.049374 9.265163 2.817257 36 H 4.038941 5.458575 6.746755 11.018833 2.762237 37 H 3.254807 6.374604 7.828945 10.142591 3.496949 38 H 3.747770 1.949214 4.037705 9.598363 1.929525 39 H 5.196232 3.508267 4.763614 11.353378 2.707017 40 H 7.574472 5.860606 5.259345 14.997483 4.724718 41 H 7.517729 5.178749 5.468251 13.819572 4.711136 42 H 6.390453 3.226984 2.153410 12.946247 3.905676 43 H 3.358199 7.254508 8.675265 7.739531 5.764972 44 H 7.139383 2.102542 2.149113 11.998502 4.873259 45 H 4.092927 8.328562 10.065693 5.636323 7.080228 46 H 2.449503 5.704000 7.892052 5.655194 4.724469 47 H 5.836265 9.723334 11.632862 3.489455 8.857166 48 H 4.844461 7.616659 9.834400 3.491473 7.135343 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556423 3.638534 1.395847 3.606758 4.887931 18 C 3.664612 4.392002 5.858033 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826878 20 C 4.736304 4.795440 2.440053 4.672056 6.148682 21 C 4.801591 2.524179 3.399573 5.990562 5.395926 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511384 6.978106 5.317741 3.577391 25 C 5.569734 3.464775 4.004745 6.468801 6.134983 26 C 6.153053 6.667065 8.284595 6.581817 4.722000 27 C 5.197015 5.739653 6.963630 5.365308 4.113421 28 C 7.342569 7.790695 9.377596 7.654233 5.969711 29 C 6.558454 7.010449 8.228384 6.631775 5.498997 30 C 7.519751 7.943284 9.356036 7.678960 6.297372 31 C 8.893008 9.264991 10.649480 8.982333 7.707817 32 H 1.094997 2.809819 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088849 2.863493 4.219225 3.066965 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738430 3.884110 2.130352 3.602697 4.903388 40 H 5.164053 5.049725 3.426894 5.648161 6.477663 41 H 5.618510 5.708876 3.426470 5.373878 7.003763 42 H 4.965362 2.862824 3.707336 6.236393 5.560432 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419689 4.447502 4.797090 7.182649 6.979107 45 H 6.339444 6.858992 8.567868 6.881376 4.849455 46 H 4.541330 5.121025 6.101650 4.615287 3.704764 47 H 8.284758 8.705064 10.370767 8.626207 6.868523 48 H 7.023322 7.435410 8.466959 6.967760 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429733 4.095829 6.828489 4.139493 4.715404 22 C 6.643321 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875243 7.707175 1.467795 9.227317 9.083150 25 C 4.593751 4.088117 7.273510 5.190210 4.735625 26 C 9.101696 9.074449 2.508411 10.468752 10.447215 27 C 8.044987 7.455835 2.477827 9.343364 8.831466 28 C 10.286774 10.054020 3.777594 11.643892 11.437170 29 C 9.360575 8.614045 3.757830 10.638858 9.975595 30 C 10.406325 9.851859 4.267278 11.724808 11.227262 31 C 11.745576 11.060553 5.696125 13.047270 12.423225 32 H 2.754883 3.848763 4.315791 3.986368 4.821229 33 H 4.123029 4.469498 3.599314 5.447252 5.719865 34 H 2.911257 4.165834 4.695166 4.192881 5.161620 35 H 4.560450 3.809865 4.072292 5.582872 4.971208 36 H 3.376469 2.978587 5.339537 4.162206 3.832174 37 H 4.562152 4.610649 4.326324 5.529883 5.567502 38 H 3.982752 2.872305 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335990 4.593897 7.095310 3.970983 5.093091 43 H 7.561442 8.276808 2.219177 8.915179 9.544865 44 H 5.474723 4.613427 7.991500 5.950032 5.147263 45 H 9.242327 9.483054 2.740984 10.614337 10.832010 46 H 7.264333 6.481482 2.664157 8.516898 7.845688 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686983 8.682659 4.627605 10.907029 10.007183 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711886 8.830622 0.000000 24 C 7.844022 2.536932 9.742249 0.000000 25 C 2.088776 7.646945 5.229355 7.989414 0.000000 26 C 8.942868 3.031957 11.056214 1.403336 9.161430 27 C 7.959604 3.767479 9.665127 1.403399 7.749025 28 C 9.986195 4.413396 12.144654 2.424900 9.992339 29 C 9.112895 4.950854 10.887352 2.425464 8.710086 30 C 10.065845 5.213672 12.071547 2.799734 9.789924 31 C 11.299315 6.618851 13.330886 4.228608 10.873297 32 H 4.795747 4.234698 4.850846 5.688859 5.923269 33 H 3.249442 3.771206 6.102926 4.611380 3.889071 34 H 2.646911 4.481986 5.145506 5.960052 4.132204 35 H 6.301967 4.868512 5.727055 4.860583 6.450388 36 H 5.962362 5.803520 4.328058 6.373979 6.413522 37 H 6.875241 4.699524 5.950570 5.373734 7.496200 38 H 3.673777 5.579371 5.080084 5.528075 3.133727 39 H 4.563263 7.204538 3.375758 7.307361 4.117121 40 H 4.626093 8.524119 2.163803 9.959943 5.920993 41 H 5.528893 9.387547 2.146254 9.745196 5.216010 42 H 1.080780 6.910112 4.801633 8.229452 3.148696 43 H 7.575061 1.081149 9.802910 2.946122 8.440428 44 H 3.133947 8.478226 5.777502 8.570721 1.081153 45 H 9.127103 2.741347 11.320249 2.164144 9.570433 46 H 7.298290 4.026474 8.742697 2.147549 6.978065 47 H 10.871461 5.079608 13.145594 3.409910 10.937022 48 H 9.411640 5.892243 11.021974 3.410703 8.778599 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718131 2.451782 2.452174 1.428875 32 H 6.811242 6.131956 8.076764 7.510302 8.385450 33 H 5.716855 4.881190 6.806510 6.119048 6.982108 34 H 7.005534 6.401312 8.222847 7.713006 8.537703 35 H 6.182641 4.658021 7.120297 5.838356 6.975626 36 H 7.659280 6.337883 8.712959 7.571453 8.677667 37 H 6.512128 5.578432 7.609187 6.822840 7.747768 38 H 6.868402 5.147598 7.712170 6.221553 7.433794 39 H 8.701829 6.876635 9.572256 7.940959 9.237192 40 H 11.144831 10.183112 12.369359 11.506590 12.538440 41 H 11.132189 9.361910 12.046643 10.424370 11.727795 42 H 9.263504 8.506343 10.389205 9.717939 10.598536 43 H 2.930088 4.310250 4.261863 5.311691 5.293935 44 H 9.745315 8.179842 10.467796 9.021992 10.139127 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295801 3.306840 0.000000 34 H 9.899882 2.580932 1.778833 0.000000 35 H 8.215281 3.061753 4.278846 4.722919 0.000000 36 H 9.952629 2.503039 4.740267 4.524235 1.775893 37 H 9.054258 2.485513 4.903850 4.855916 1.774415 38 H 8.597645 4.033055 2.560415 3.472968 3.480697 39 H 10.376851 4.299990 4.507260 4.624588 3.483931 40 H 13.887851 4.520673 6.126479 4.665779 6.465089 41 H 12.858143 5.798299 6.571791 6.165768 5.526653 42 H 11.880088 4.722936 3.644495 2.545669 6.708015 43 H 6.628313 5.173742 4.587988 5.247683 5.931138 44 H 11.127818 6.856601 4.778549 5.183767 7.046710 45 H 4.583595 6.844428 5.935893 7.032747 6.641481 46 H 4.599187 5.558213 4.377824 5.886611 3.815834 47 H 2.672600 8.958694 7.704848 9.070991 8.136035 48 H 2.673289 8.038516 6.602148 8.237557 6.064592 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115731 4.659056 2.402308 0.000000 40 H 4.978528 6.192723 6.007488 4.954014 0.000000 41 H 4.495358 6.265499 4.738739 2.502601 4.302423 42 H 6.196413 7.013966 4.498290 5.230508 4.220461 43 H 6.849895 5.676924 6.556537 8.259585 9.368179 44 H 7.089119 8.242356 3.652967 4.475306 6.711771 45 H 7.968180 6.712075 7.407111 9.221826 11.202933 46 H 5.510522 4.979306 4.222171 5.847610 9.407393 47 H 9.698084 8.517418 8.749439 10.635280 13.285136 48 H 7.818997 7.243597 6.302785 7.904251 11.831341 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430397 7.574253 0.000000 44 H 5.422332 4.165623 9.274274 0.000000 45 H 11.588946 9.326866 2.285489 10.236646 0.000000 46 H 8.331788 7.908017 4.774919 7.380511 4.298010 47 H 13.104222 11.229846 4.720158 11.421552 2.460728 48 H 10.349790 10.106379 6.331260 8.969606 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568032049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025064999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 835. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000841 -0.000001418 -0.000001105 2 9 0.000000581 -0.000000836 0.000000684 3 9 -0.000000564 0.000000911 0.000001953 4 8 -0.000000430 0.000000646 0.000000356 5 7 0.000000371 -0.000000400 0.000001731 6 7 0.000000078 -0.000000191 -0.000001023 7 7 -0.000000079 0.000000189 0.000002103 8 7 0.000000323 -0.000000129 0.000002987 9 7 -0.000000520 0.000000713 -0.000002477 10 6 -0.000000012 0.000000048 0.000000520 11 6 0.000000096 -0.000000111 -0.000000466 12 6 0.000000373 -0.000000469 0.000000889 13 6 -0.000000141 0.000000301 0.000000801 14 6 -0.000000354 0.000000452 -0.000001024 15 6 0.000000310 -0.000000507 -0.000000905 16 6 0.000000185 -0.000000195 0.000001099 17 6 -0.000000659 0.000000998 0.000001053 18 6 0.000000314 -0.000000649 -0.000001413 19 6 0.000000005 0.000000028 0.000001320 20 6 -0.000000774 0.000001190 0.000001500 21 6 0.000000609 -0.000000693 0.000002453 22 6 0.000000845 -0.000001316 -0.000001463 23 6 -0.000000303 0.000000744 0.000001550 24 6 0.000000124 -0.000000371 -0.000001653 25 6 -0.000000098 0.000000234 0.000002946 26 6 0.000000519 -0.000000767 -0.000002095 27 6 -0.000000276 0.000000355 -0.000001451 28 6 0.000000259 -0.000000464 -0.000002426 29 6 -0.000000344 0.000000601 -0.000001528 30 6 -0.000000150 0.000000198 -0.000002067 31 6 -0.000000653 0.000000381 -0.000002174 32 1 0.000000329 -0.000000534 -0.000000502 33 1 0.000000427 -0.000000621 0.000000689 34 1 0.000000699 -0.000001038 0.000000823 35 1 -0.000000605 0.000000855 -0.000001050 36 1 -0.000000523 0.000000725 -0.000000749 37 1 -0.000000271 0.000000300 -0.000001659 38 1 -0.000000374 0.000000690 0.000001004 39 1 -0.000000838 0.000001356 0.000000997 40 1 0.000000309 -0.000000361 0.000001460 41 1 -0.000001081 0.000001743 0.000001684 42 1 0.000000785 -0.000001089 0.000002405 43 1 0.000001122 -0.000001765 -0.000001675 44 1 -0.000000286 0.000000641 0.000003294 45 1 0.000000746 -0.000001326 -0.000002278 46 1 -0.000000471 0.000000646 -0.000001042 47 1 0.000000386 -0.000000832 -0.000002673 48 1 -0.000000832 0.000001135 -0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000033 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= -8.64D-11 DEPred=-7.50D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00262 0.00349 0.00384 0.00584 Eigenvalues --- 0.00737 0.01012 0.01245 0.01432 0.01516 Eigenvalues --- 0.01816 0.01899 0.01907 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02197 0.02202 0.02212 0.02222 Eigenvalues --- 0.02244 0.02247 0.02257 0.02269 0.02374 Eigenvalues --- 0.02449 0.02499 0.02512 0.02789 0.04042 Eigenvalues --- 0.04857 0.05122 0.05217 0.05594 0.05652 Eigenvalues --- 0.05688 0.05781 0.06141 0.06647 0.06820 Eigenvalues --- 0.07808 0.08043 0.08450 0.09160 0.12717 Eigenvalues --- 0.14134 0.15179 0.15657 0.15950 0.15995 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16009 Eigenvalues --- 0.16057 0.16090 0.16279 0.16458 0.17174 Eigenvalues --- 0.17401 0.19736 0.20680 0.21706 0.22160 Eigenvalues --- 0.22622 0.22746 0.23224 0.23875 0.24007 Eigenvalues --- 0.24524 0.24692 0.24928 0.24973 0.25003 Eigenvalues --- 0.25267 0.25555 0.25877 0.26576 0.27412 Eigenvalues --- 0.28134 0.28855 0.29820 0.31421 0.32120 Eigenvalues --- 0.32749 0.33675 0.34209 0.34415 0.34447 Eigenvalues --- 0.34455 0.34627 0.34895 0.35178 0.35342 Eigenvalues --- 0.35363 0.35408 0.35467 0.35519 0.35558 Eigenvalues --- 0.35710 0.35900 0.35948 0.36041 0.36458 Eigenvalues --- 0.36987 0.41187 0.41743 0.42330 0.42770 Eigenvalues --- 0.43585 0.44698 0.44996 0.45342 0.46112 Eigenvalues --- 0.46524 0.46539 0.47190 0.47462 0.47618 Eigenvalues --- 0.48839 0.49308 0.49612 0.50033 0.52306 Eigenvalues --- 0.52772 0.53802 0.55154 0.56723 0.60594 Eigenvalues --- 0.63805 0.66560 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.68884166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38809089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 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2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 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0.00001 0.00001 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.393283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645146 2.625604 2 9 0 -3.560380 -0.997017 1.758471 3 9 0 -6.956543 -0.901352 -1.468929 4 8 0 -0.770053 0.266316 -1.211792 5 7 0 -2.127406 1.985370 0.758424 6 7 0 1.553462 -1.072891 0.258506 7 7 0 -1.847141 2.694280 -0.356590 8 7 0 -3.715110 3.485909 0.629567 9 7 0 8.604791 0.948128 -1.738049 10 6 0 -1.495739 -0.219750 -0.106956 11 6 0 -0.874994 -1.587793 0.300832 12 6 0 -1.371144 0.792301 1.060031 13 6 0 -2.971509 -0.418703 -0.465822 14 6 0 -0.802834 -2.540073 -0.894113 15 6 0 0.486433 -1.413604 0.912340 16 6 0 -3.933701 -0.792074 0.472936 17 6 0 -3.419123 -0.218011 -1.772632 18 6 0 2.652040 -0.969281 1.079842 19 6 0 -5.274921 -0.960544 0.168021 20 6 0 -4.754766 -0.376499 -2.130775 21 6 0 -3.248261 2.459384 1.322232 22 6 0 2.407036 -1.242437 2.403200 23 6 0 -5.662753 -0.745291 -1.148030 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827831 3.582711 -0.387844 26 6 0 5.135992 -0.650158 1.222191 27 6 0 3.975491 -0.100817 -0.826431 28 6 0 6.337637 -0.258625 0.653755 29 6 0 5.171998 0.291899 -1.406222 30 6 0 6.360791 0.216251 -0.666392 31 6 0 7.597630 0.619497 -1.257410 32 1 0 -1.535690 -2.012696 1.063694 33 1 0 -0.318977 1.059877 1.182450 34 1 0 -1.749375 0.384433 1.996074 35 1 0 -0.130774 -2.138368 -1.653796 36 1 0 -1.793463 -2.675403 -1.336219 37 1 0 -0.427960 -3.516455 -0.576250 38 1 0 -0.979125 1.217306 -1.286384 39 1 0 -2.687002 0.064190 -2.521124 40 1 0 -5.989051 -1.246843 0.931398 41 1 0 -5.092937 -0.218775 -3.149154 42 1 0 -3.672751 2.036736 2.221823 43 1 0 3.089898 -1.218582 3.241062 44 1 0 -2.894402 4.325747 -1.170377 45 1 0 5.135253 -1.030834 2.238653 46 1 0 3.048562 -0.045065 -1.387208 47 1 0 7.260735 -0.322627 1.220834 48 1 0 5.194264 0.659061 -2.427340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998593 3.456609 6.051019 2.946066 0.000000 6 N 2.562269 5.329825 8.685254 3.058427 4.811618 7 N 5.874084 4.586322 6.346011 2.790430 1.350688 8 N 7.092975 4.625472 5.844539 4.736004 2.188384 9 N 9.346484 12.806274 15.673166 9.414325 11.067443 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594512 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125686 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831395 2.985436 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249437 9.941112 4.299884 5.628176 19 C 6.549094 2.338913 2.347543 4.868563 4.351303 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881058 3.497776 5.730313 4.168014 1.341225 22 C 1.713114 6.007159 10.138359 5.043650 5.803894 23 C 7.500755 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616401 11.075404 5.078019 6.588530 25 C 7.018638 5.110500 6.190462 3.988961 2.087109 26 C 4.704941 8.719793 12.390909 6.453338 7.740674 27 C 4.966000 8.017122 10.980119 4.775298 6.641482 28 C 6.079131 9.986809 13.477912 7.367163 8.758048 29 C 6.285008 9.377154 12.187259 5.945286 7.799669 30 C 6.760637 10.285019 13.388222 7.151846 8.786886 31 C 8.185519 11.670898 14.634947 8.375258 10.025244 32 H 2.798282 2.369323 6.085632 3.310277 4.053128 33 H 3.249191 3.881921 7.411715 2.562343 2.075271 34 H 3.285826 2.290110 6.385459 3.356103 2.058564 35 H 4.398227 4.970759 6.939417 2.527163 5.177892 36 H 4.823023 3.939046 5.460977 3.117140 5.120727 37 H 3.893255 4.648715 7.089290 3.851013 5.910969 38 H 5.148872 4.564784 6.344412 0.976553 2.467734 39 H 6.424231 4.494874 4.502041 2.330214 3.841812 40 H 6.966788 2.577772 2.610933 5.841306 5.038793 41 H 8.342802 5.199921 2.600402 4.761934 5.377899 42 H 5.774135 3.070990 5.747808 4.832158 2.128911 43 H 2.450279 6.817138 11.100254 6.077175 6.606744 44 H 7.961950 6.111751 6.626665 4.581871 3.128245 45 H 4.438191 8.708947 12.648101 6.961380 8.002173 46 H 4.890283 7.381031 10.042013 3.835303 5.959618 47 H 6.784024 10.855432 14.481048 8.411782 9.678732 48 H 7.108606 9.844156 12.288025 6.099580 8.094136 6 7 8 9 10 6 N 0.000000 7 N 5.112145 0.000000 8 N 6.976975 2.255767 0.000000 9 N 7.602105 10.686457 12.799449 0.000000 10 C 3.187324 2.945739 4.381779 10.297821 0.000000 11 C 2.482803 4.439980 5.823811 10.022687 1.556649 12 C 3.560155 2.418866 3.596525 10.362086 1.549720 13 C 4.629036 3.311616 4.122962 11.725934 1.531752 14 C 3.005542 5.364510 6.864067 10.068922 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498526 4.146868 4.286427 12.850313 2.570504 17 C 5.439020 3.599686 4.424612 12.080380 2.544383 18 C 1.375573 5.977261 7.784090 6.859462 4.378853 19 C 6.829906 5.038118 4.734657 14.139397 3.860908 20 C 6.781398 4.586033 4.859894 13.430810 3.839489 21 C 6.055165 2.199263 1.323437 12.334669 3.505949 22 C 2.314530 6.419674 7.936227 7.769214 4.751676 23 C 7.359308 5.197684 4.985601 14.379798 4.327128 24 C 2.448262 6.698653 8.664226 5.391958 5.478784 25 C 6.425583 1.323645 1.353425 11.809696 4.038821 26 C 3.733887 7.902023 9.787760 4.832195 6.777295 27 C 2.826347 6.475829 8.609870 4.833400 5.519614 28 C 4.869043 8.759626 10.727527 3.509554 7.870322 29 C 4.210437 7.492762 9.660581 3.510671 6.812385 30 C 5.062384 8.579438 10.672110 2.592225 7.888480 31 C 6.457101 9.711844 11.821806 1.163351 9.204197 32 H 3.327824 4.926442 5.930682 10.929117 2.141651 33 H 2.984694 2.715733 4.210110 9.390178 2.164436 34 H 4.006453 3.298482 3.917985 11.021351 2.202750 35 H 2.762026 5.289910 7.049376 9.265185 2.817257 36 H 4.038947 5.458576 6.746762 11.018853 2.762237 37 H 3.254820 6.374603 7.828950 10.142627 3.496949 38 H 3.747757 1.949211 4.037702 9.598328 1.929526 39 H 5.196232 3.508268 4.763614 11.353376 2.707016 40 H 7.574467 5.860613 5.259359 14.997469 4.724718 41 H 7.517731 5.178754 5.468256 13.819575 4.711136 42 H 6.390437 3.226984 2.153410 12.946184 3.905678 43 H 3.358199 7.254513 8.675268 7.739523 5.764977 44 H 7.139361 2.102542 2.149113 11.998416 4.873260 45 H 4.092918 8.328601 10.065736 5.636324 7.080239 46 H 2.449515 5.703867 7.891920 5.655193 4.724428 47 H 5.836261 9.723344 11.632872 3.489455 8.857169 48 H 4.844468 7.616529 9.834261 3.491472 7.135308 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485193 17 C 3.556424 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391990 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736305 4.795439 2.440053 4.672062 6.148684 21 C 4.801593 2.524180 3.399576 5.990566 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186958 6.519529 24 C 4.923101 5.511361 6.978101 5.317750 3.577390 25 C 5.569735 3.464775 4.004752 6.468802 6.134980 26 C 6.153049 6.667069 8.284596 6.581806 4.721997 27 C 5.197020 5.739591 6.963612 5.365346 4.113424 28 C 7.342566 7.790688 9.377594 7.654229 5.969709 29 C 6.558459 7.010387 8.228367 6.631813 5.498999 30 C 7.519752 7.943248 9.356026 7.678978 6.297372 31 C 8.893009 9.264951 10.649469 8.982353 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863490 4.219225 3.066962 35 H 2.162769 4.182367 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781911 3.728798 39 H 3.738430 3.884109 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003765 42 H 4.965365 2.862825 3.707338 6.236398 5.560432 43 H 4.949912 5.357373 7.149927 5.830898 3.498429 44 H 6.419689 4.447501 4.797098 7.182650 6.979104 45 H 6.339433 6.859021 8.567875 6.881345 4.849448 46 H 4.541340 5.120933 6.101623 4.615350 3.704770 47 H 8.284753 8.705071 10.370769 8.626193 6.868520 48 H 7.023330 7.435328 8.466934 6.967814 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429740 4.095831 6.828473 4.139500 4.715406 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707173 1.467794 9.227310 9.083150 25 C 4.593761 4.088123 7.273493 5.190221 4.735634 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044967 7.455826 2.477827 9.343350 8.831461 28 C 10.286770 10.054022 3.777593 11.643888 11.437172 29 C 9.360555 8.614036 3.757829 10.638843 9.975589 30 C 10.406313 9.851856 4.267277 11.724798 11.227261 31 C 11.745562 11.060548 5.696124 13.047259 12.423223 32 H 2.754881 3.848761 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599298 5.447252 5.719866 34 H 2.911254 4.165831 4.695154 4.192877 5.161616 35 H 4.560455 3.809873 4.072296 5.582879 4.971217 36 H 3.376476 2.978590 5.339540 4.162215 3.832179 37 H 4.562155 4.610653 4.326331 5.529888 5.567507 38 H 3.982755 2.872310 4.854435 5.031122 4.184337 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335995 4.593896 7.095296 3.970987 5.093090 43 H 7.561440 8.276812 2.219176 8.915176 9.544868 44 H 5.474734 4.613435 7.991483 5.950046 5.147274 45 H 9.242331 9.483060 2.740982 10.614339 10.832014 46 H 7.264306 6.481466 2.664158 8.516878 7.845678 47 H 11.229209 11.091941 4.655976 12.595953 12.474312 48 H 9.686957 8.682645 4.627605 10.907010 10.007174 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843991 2.536931 9.742246 0.000000 25 C 2.088776 7.646948 5.229366 7.989380 0.000000 26 C 8.942872 3.031959 11.056215 1.403336 9.161433 27 C 7.959521 3.767474 9.665118 1.403399 7.748930 28 C 9.986184 4.413396 12.144654 2.424900 9.992326 29 C 9.112805 4.950849 10.887344 2.425463 8.709982 30 C 10.065791 5.213669 12.071542 2.799734 9.789862 31 C 11.299252 6.618847 13.330880 4.228608 10.873225 32 H 4.795752 4.234697 4.850844 5.688860 5.923273 33 H 3.249441 3.771210 6.102926 4.611351 3.889070 34 H 2.646912 4.481987 5.145502 5.960031 4.132204 35 H 6.301968 4.868510 5.727063 4.860592 6.450387 36 H 5.962368 5.803519 4.328066 6.373987 6.413526 37 H 6.875245 4.699519 5.950575 5.373750 7.496201 38 H 3.673774 5.579377 5.080089 5.528059 3.133724 39 H 4.563262 7.204545 3.375758 7.307362 4.117123 40 H 4.626100 8.524113 2.163803 9.959935 5.921006 41 H 5.528894 9.387551 2.146254 9.745198 5.216017 42 H 1.080780 6.910114 4.801634 8.229424 3.148697 43 H 7.575065 1.081149 9.802909 2.946119 8.440432 44 H 3.133947 8.478229 5.777516 8.570685 1.081153 45 H 9.127144 2.741354 11.320251 2.164144 9.570474 46 H 7.298172 4.026468 8.742684 2.147550 6.977927 47 H 10.871470 5.079610 13.145596 3.409910 10.937032 48 H 9.411519 5.892237 11.021962 3.410703 8.778455 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510307 8.385452 33 H 5.716859 4.881113 6.806502 6.118972 6.982064 34 H 7.005537 6.401257 8.222840 7.712949 8.537669 35 H 6.182628 4.658063 7.120293 5.838397 6.975644 36 H 7.659270 6.337917 8.712955 7.571488 8.677683 37 H 6.512113 5.578490 7.609184 6.822899 7.747797 38 H 6.868407 5.147545 7.712166 6.221499 7.433765 39 H 8.701835 6.876628 9.572260 7.940953 9.237191 40 H 11.144827 10.183096 12.369353 11.506573 12.538428 41 H 11.132194 9.361909 12.046648 10.424370 11.727798 42 H 9.263509 8.506267 10.389195 9.717857 10.598486 43 H 2.930093 4.310240 4.261863 5.311680 5.293928 44 H 9.745318 8.179742 10.467781 9.021882 10.139060 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295753 3.306840 0.000000 34 H 9.899844 2.580934 1.778833 0.000000 35 H 8.215301 3.061753 4.278841 4.722917 0.000000 36 H 9.952648 2.503040 4.740265 4.524236 1.775893 37 H 9.054291 2.485513 4.903847 4.855916 1.774415 38 H 8.597613 4.033056 2.560414 3.472966 3.480695 39 H 10.376849 4.299988 4.507260 4.624585 3.483938 40 H 13.887837 4.520671 6.126478 4.665775 6.465095 41 H 12.858145 5.798297 6.571791 6.165764 5.526662 42 H 11.880030 4.722942 3.644495 2.545671 6.708018 43 H 6.628305 5.173742 4.587994 5.247687 5.931135 44 H 11.127740 6.856604 4.778547 5.183768 7.046709 45 H 4.583596 6.844418 5.935929 7.032775 6.641448 46 H 4.599187 5.558223 4.377711 5.886532 3.815909 47 H 2.672600 8.958689 7.704857 9.070998 8.136020 48 H 2.673289 8.038524 6.602050 8.237483 6.064653 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818357 0.000000 39 H 3.115731 4.659059 2.402312 0.000000 40 H 4.978537 6.192728 6.007491 4.954014 0.000000 41 H 4.495363 6.265504 4.738744 2.502602 4.302423 42 H 6.196420 7.013972 4.498288 5.230505 4.220466 43 H 6.849893 5.676920 6.556543 8.259592 9.368173 44 H 7.089123 8.242357 3.652964 4.475310 6.711786 45 H 7.968150 6.712029 7.407134 9.221834 11.202934 46 H 5.510578 4.979398 4.222085 5.847597 9.407372 47 H 9.698070 8.517399 8.749447 10.635288 13.285134 48 H 7.819048 7.243679 6.302709 7.904240 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430401 7.574256 0.000000 44 H 5.422342 4.165623 9.274277 0.000000 45 H 11.588951 9.326907 2.285508 10.236688 0.000000 46 H 8.331785 7.907909 4.774906 7.380368 4.298009 47 H 13.104228 11.229856 4.720163 11.421561 2.460729 48 H 10.349789 10.106268 6.331246 8.969451 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573828761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030861802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000957 -0.000001360 -0.000001109 2 9 0.000000614 -0.000000863 0.000000773 3 9 -0.000000401 0.000000922 0.000001994 4 8 -0.000000307 0.000000545 0.000000579 5 7 0.000000217 -0.000000436 0.000002129 6 7 0.000000096 -0.000000139 -0.000001254 7 7 0.000000149 0.000000297 0.000001810 8 7 0.000000440 -0.000000670 0.000003379 9 7 -0.000000516 0.000000701 -0.000002475 10 6 -0.000000022 0.000000076 0.000000224 11 6 -0.000000043 -0.000000152 -0.000000558 12 6 0.000000426 -0.000000652 0.000000954 13 6 -0.000000243 0.000000297 0.000000893 14 6 -0.000000354 0.000000474 -0.000001088 15 6 0.000000250 -0.000000527 -0.000000712 16 6 0.000000026 -0.000000138 0.000000765 17 6 -0.000000522 0.000000966 0.000001187 18 6 0.000000286 -0.000000680 -0.000001387 19 6 0.000000309 0.000000014 0.000001543 20 6 -0.000000639 0.000001252 0.000001431 21 6 0.000000224 -0.000000310 0.000002316 22 6 0.000000769 -0.000001348 -0.000001361 23 6 -0.000000692 0.000000674 0.000001548 24 6 0.000000297 -0.000000334 -0.000001574 25 6 -0.000000213 0.000000441 0.000002873 26 6 0.000000430 -0.000000765 -0.000002007 27 6 -0.000000232 0.000000328 -0.000001574 28 6 0.000000215 -0.000000513 -0.000002224 29 6 -0.000000469 0.000000583 -0.000001644 30 6 -0.000000150 0.000000236 -0.000002169 31 6 -0.000000570 0.000000399 -0.000002202 32 1 0.000000360 -0.000000539 -0.000000515 33 1 0.000000494 -0.000000619 0.000000694 34 1 0.000000729 -0.000000972 0.000000830 35 1 -0.000000615 0.000000839 -0.000001042 36 1 -0.000000480 0.000000738 -0.000000722 37 1 -0.000000280 0.000000315 -0.000001637 38 1 -0.000000492 0.000000689 0.000000974 39 1 -0.000000883 0.000001370 0.000000972 40 1 0.000000261 -0.000000361 0.000001404 41 1 -0.000001105 0.000001753 0.000001627 42 1 0.000000966 -0.000001044 0.000002208 43 1 0.000001064 -0.000001805 -0.000001676 44 1 -0.000000249 0.000000656 0.000003252 45 1 0.000000770 -0.000001237 -0.000002325 46 1 -0.000000481 0.000000607 -0.000001042 47 1 0.000000430 -0.000000801 -0.000002633 48 1 -0.000000819 0.000001094 -0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000069 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= 7.69D-11 DEPred=-1.39D-11 R=-5.52D+00 Trust test=-5.52D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00244 0.00356 0.00408 0.00588 Eigenvalues --- 0.00733 0.01021 0.01319 0.01442 0.01516 Eigenvalues --- 0.01813 0.01899 0.01918 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02203 0.02211 0.02222 Eigenvalues --- 0.02244 0.02248 0.02257 0.02269 0.02388 Eigenvalues --- 0.02457 0.02496 0.02513 0.02793 0.04049 Eigenvalues --- 0.04858 0.05133 0.05222 0.05615 0.05654 Eigenvalues --- 0.05688 0.05794 0.06201 0.06666 0.06831 Eigenvalues --- 0.07872 0.08057 0.08456 0.09164 0.12699 Eigenvalues --- 0.14286 0.15262 0.15578 0.15955 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16055 0.16090 0.16287 0.16457 0.17171 Eigenvalues --- 0.17486 0.19765 0.20630 0.21863 0.22169 Eigenvalues --- 0.22656 0.22771 0.23219 0.23874 0.24023 Eigenvalues --- 0.24547 0.24691 0.24929 0.24982 0.25015 Eigenvalues --- 0.25259 0.25566 0.25876 0.26643 0.27413 Eigenvalues --- 0.28163 0.28872 0.29839 0.31422 0.32177 Eigenvalues --- 0.32776 0.33781 0.34202 0.34367 0.34453 Eigenvalues --- 0.34455 0.34632 0.34895 0.35144 0.35341 Eigenvalues --- 0.35360 0.35413 0.35466 0.35520 0.35561 Eigenvalues --- 0.35697 0.35899 0.35956 0.36052 0.36483 Eigenvalues --- 0.36974 0.41189 0.41716 0.42335 0.42787 Eigenvalues --- 0.43491 0.44755 0.45023 0.45342 0.46148 Eigenvalues --- 0.46532 0.46723 0.47354 0.47459 0.47637 Eigenvalues --- 0.48895 0.49343 0.49659 0.50095 0.52352 Eigenvalues --- 0.52905 0.53868 0.55218 0.56719 0.60727 Eigenvalues --- 0.63791 0.66663 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.36929755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30618 0.69382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 -0.00000 0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 0.00000 2.10554 A29 2.03450 0.00000 -0.00000 0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 -0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 0.00000 2.15555 A42 2.13205 0.00000 -0.00000 0.00000 0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 0.00000 -0.00000 0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12279 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 0.00000 -0.00000 0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 -0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 -0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 -0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 -0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 0.00000 -0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A73 2.07301 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-3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.796587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645133 2.625602 2 9 0 -3.560383 -0.997029 1.758464 3 9 0 -6.956537 -0.901355 -1.468945 4 8 0 -0.770052 0.266336 -1.211783 5 7 0 -2.127419 1.985369 0.758444 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847159 2.694288 -0.356566 8 7 0 -3.715134 3.485897 0.629595 9 7 0 8.604804 0.948088 -1.738062 10 6 0 -1.495740 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300827 12 6 0 -1.371152 0.792301 1.060042 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802827 -2.540057 -0.894125 15 6 0 0.486436 -1.413596 0.912336 16 6 0 -3.933701 -0.792079 0.472929 17 6 0 -3.419119 -0.217999 -1.772634 18 6 0 2.652042 -0.969274 1.079840 19 6 0 -5.274920 -0.960551 0.168009 20 6 0 -4.754761 -0.376489 -2.130782 21 6 0 -3.248278 2.459372 1.322254 22 6 0 2.407036 -1.242426 2.403199 23 6 0 -5.662749 -0.745291 -1.148041 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827855 3.582712 -0.387815 26 6 0 5.135989 -0.650111 1.222206 27 6 0 3.975505 -0.100873 -0.826453 28 6 0 6.337636 -0.258588 0.653767 29 6 0 5.172015 0.291833 -1.406248 30 6 0 6.360800 0.216230 -0.666400 31 6 0 7.597641 0.619465 -1.257421 32 1 0 -1.535686 -2.012695 1.063685 33 1 0 -0.318986 1.059882 1.182464 34 1 0 -1.749381 0.384425 1.996082 35 1 0 -0.130768 -2.138345 -1.653805 36 1 0 -1.793455 -2.675387 -1.336232 37 1 0 -0.427950 -3.516440 -0.576268 38 1 0 -0.979131 1.217324 -1.286371 39 1 0 -2.686997 0.064210 -2.521123 40 1 0 -5.989051 -1.246859 0.931382 41 1 0 -5.092930 -0.218760 -3.149160 42 1 0 -3.672765 2.036714 2.221841 43 1 0 3.089896 -1.218573 3.241062 44 1 0 -2.894430 4.325753 -1.170343 45 1 0 5.135243 -1.030740 2.238686 46 1 0 3.048582 -0.045156 -1.387243 47 1 0 7.260728 -0.322553 1.220860 48 1 0 5.194288 0.658952 -2.427381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550896 4.266662 6.300971 0.000000 5 N 4.998581 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329830 8.685255 3.058430 4.811630 7 N 5.874074 4.586318 6.346005 2.790431 1.350688 8 N 7.092963 4.625465 5.844532 4.736006 2.188384 9 N 9.346485 12.806286 15.673169 9.414334 11.067480 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594502 2.912427 6.360879 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952461 4.125685 6.394053 2.824504 4.996500 15 C 1.749860 4.155262 7.831395 2.985434 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230560 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249442 9.941113 4.299884 5.628185 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563871 21 C 5.881046 3.497770 5.730311 4.168015 1.341226 22 C 1.713114 6.007161 10.138359 5.043644 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616408 11.075406 5.078022 6.588548 25 C 7.018627 5.110493 6.190454 3.988963 2.087109 26 C 4.704941 8.719794 12.390909 6.453333 7.740667 27 C 4.966003 8.017138 10.980124 4.775316 6.641535 28 C 6.079131 9.986813 13.477912 7.367161 8.758051 29 C 6.285010 9.377171 12.187264 5.945303 7.799723 30 C 6.760638 10.285029 13.388224 7.151853 8.786916 31 C 8.185520 11.670909 14.634950 8.375266 10.025278 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249179 3.881922 7.411715 2.562341 2.075271 34 H 3.285815 2.290111 6.385462 3.356103 2.058563 35 H 4.398231 4.970759 6.939413 2.527164 5.177893 36 H 4.823027 3.939043 5.460973 3.117141 5.120727 37 H 3.893264 4.648714 7.089287 3.851014 5.910969 38 H 5.148865 4.564782 6.344408 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600402 4.761935 5.377900 42 H 5.774122 3.070985 5.747810 4.832158 2.128911 43 H 2.450278 6.817140 11.100253 6.077169 6.606740 44 H 7.961940 6.111743 6.626653 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961369 8.002143 46 H 4.890286 7.381053 10.042020 3.835333 5.959697 47 H 6.784024 10.855431 14.481046 8.411776 9.678721 48 H 7.108609 9.844178 12.288031 6.099605 8.094211 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976988 2.255768 0.000000 9 N 7.602104 10.686500 12.799498 0.000000 10 C 3.187329 2.945738 4.381778 10.297831 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560166 2.418867 3.596525 10.362112 1.549720 13 C 4.629039 3.311613 4.122958 11.725941 1.531752 14 C 3.005537 5.364510 6.864065 10.068908 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498530 4.146863 4.286420 12.850322 2.570504 17 C 5.439021 3.599683 4.424610 12.080384 2.544383 18 C 1.375573 5.977271 7.784099 6.859462 4.378855 19 C 6.829909 5.038112 4.734649 14.139404 3.860907 20 C 6.781399 4.586028 4.859890 13.430812 3.839489 21 C 6.055176 2.199263 1.323437 12.334710 3.505948 22 C 2.314529 6.419673 7.936225 7.769217 4.751673 23 C 7.359309 5.197678 4.985595 14.379803 4.327128 24 C 2.448262 6.698674 8.664246 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809746 4.038820 26 C 3.733891 7.902018 9.787754 4.832195 6.777293 27 C 2.826344 6.475889 8.609932 4.833400 5.519631 28 C 4.869046 8.759631 10.727531 3.509554 7.870322 29 C 4.210434 7.492825 9.660647 3.510671 6.812402 30 C 5.062384 8.579473 10.672149 2.592225 7.888489 31 C 6.457101 9.711884 11.821850 1.163351 9.204207 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984708 2.715734 4.210111 9.390208 2.164436 34 H 4.006462 3.298482 3.917984 11.021374 2.202750 35 H 2.762021 5.289912 7.049376 9.265170 2.817257 36 H 4.038943 5.458574 6.746758 11.018840 2.762237 37 H 3.254812 6.374604 7.828947 10.142605 3.496949 38 H 3.747766 1.949213 4.037705 9.598351 1.929526 39 H 5.196232 3.508267 4.763615 11.353378 2.707017 40 H 7.574470 5.860607 5.259350 14.997478 4.724718 41 H 7.517731 5.178750 5.468254 13.819575 4.711136 42 H 6.390446 3.226984 2.153410 12.946221 3.905678 43 H 3.358199 7.254511 8.675265 7.739529 5.764974 44 H 7.139375 2.102542 2.149113 11.998471 4.873259 45 H 4.092925 8.328572 10.065702 5.636323 7.080231 46 H 2.449507 5.703958 7.892010 5.655193 4.724456 47 H 5.836264 9.723334 11.632860 3.489454 8.857166 48 H 4.844463 7.616617 9.834354 3.491472 7.135332 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391996 5.858031 4.277852 2.217055 19 C 4.446396 4.371226 2.449705 4.860307 5.826877 20 C 4.736304 4.795439 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511374 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004747 6.468801 6.134983 26 C 6.153052 6.667063 8.284595 6.581815 4.721999 27 C 5.197016 5.739631 6.963624 5.365320 4.113422 28 C 7.342568 7.790689 9.377595 7.654233 5.969711 29 C 6.558456 7.010427 8.228379 6.631788 5.498997 30 C 7.519751 7.943270 9.356032 7.678967 6.297372 31 C 8.893008 9.264975 10.649476 8.982340 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738430 3.884110 2.130352 3.602698 4.903390 40 H 5.164053 5.049725 3.426894 5.648164 6.477661 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560431 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419689 4.447501 4.797092 7.182649 6.979107 45 H 6.339441 6.858998 8.567870 6.881368 4.849453 46 H 4.541333 5.120995 6.101642 4.615306 3.704765 47 H 8.284756 8.705063 10.370767 8.626204 6.868522 48 H 7.023324 7.435382 8.466951 6.967777 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749817 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095831 6.828482 4.139496 4.715406 22 C 6.643320 7.240933 1.373288 8.005496 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707175 1.467795 9.227314 9.083151 25 C 4.593754 4.088119 7.273504 5.190213 4.735628 26 C 9.101695 9.074451 2.508411 10.468750 10.447217 27 C 8.044980 7.455833 2.477827 9.343360 8.831466 28 C 10.286772 10.054021 3.777593 11.643890 11.437171 29 C 9.360568 8.614044 3.757830 10.638853 9.975594 30 C 10.406320 9.851859 4.267277 11.724804 11.227262 31 C 11.745571 11.060552 5.696124 13.047266 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821228 33 H 4.123029 4.469498 3.599307 5.447252 5.719865 34 H 2.911256 4.165833 4.695160 4.192880 5.161619 35 H 4.560453 3.809870 4.072293 5.582876 4.971213 36 H 3.376473 2.978588 5.339538 4.162211 3.832176 37 H 4.562154 4.610651 4.326327 5.529885 5.567504 38 H 3.982753 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335993 4.593898 7.095303 3.970986 5.093093 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474726 4.613429 7.991495 5.950036 5.147266 45 H 9.242327 9.483056 2.740983 10.614336 10.832012 46 H 7.264325 6.481478 2.664157 8.516892 7.845686 47 H 11.229207 11.091937 4.655977 12.595952 12.474309 48 H 9.686974 8.682656 4.627605 10.907023 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711888 8.830621 0.000000 24 C 7.844009 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229358 7.989402 0.000000 26 C 8.942865 3.031957 11.056214 1.403336 9.161428 27 C 7.959576 3.767478 9.665125 1.403399 7.748994 28 C 9.986187 4.413396 12.144654 2.424900 9.992332 29 C 9.112863 4.950852 10.887350 2.425464 8.710052 30 C 10.065824 5.213671 12.071546 2.799734 9.789902 31 C 11.299290 6.618849 13.330884 4.228608 10.873271 32 H 4.795750 4.234698 4.850845 5.688860 5.923271 33 H 3.249441 3.771207 6.102926 4.611368 3.889071 34 H 2.646912 4.481985 5.145505 5.960043 4.132204 35 H 6.301968 4.868511 5.727060 4.860586 6.450388 36 H 5.962365 5.803520 4.328062 6.373982 6.413523 37 H 6.875243 4.699522 5.950572 5.373741 7.496200 38 H 3.673777 5.579374 5.080085 5.528070 3.133726 39 H 4.563264 7.204541 3.375758 7.307362 4.117122 40 H 4.626096 8.524115 2.163803 9.959940 5.920996 41 H 5.528894 9.387549 2.146254 9.745198 5.216012 42 H 1.080780 6.910110 4.801635 8.229439 3.148696 43 H 7.575061 1.081149 9.802909 2.946121 8.440430 44 H 3.133947 8.478228 5.777506 8.570708 1.081153 45 H 9.127111 2.741349 11.320249 2.164144 9.570443 46 H 7.298252 4.026473 8.742694 2.147550 6.978022 47 H 10.871458 5.079608 13.145594 3.409910 10.937021 48 H 9.411599 5.892241 11.021972 3.410703 8.778552 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510304 8.385451 33 H 5.716853 4.881163 6.806504 6.119021 6.982090 34 H 7.005531 6.401292 8.222841 7.712985 8.537689 35 H 6.182638 4.658034 7.120296 5.838369 6.975632 36 H 7.659278 6.337894 8.712959 7.571464 8.677672 37 H 6.512125 5.578451 7.609188 6.822860 7.747779 38 H 6.868404 5.147581 7.712168 6.221535 7.433784 39 H 8.701832 6.876634 9.572258 7.940959 9.237193 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132192 9.361911 12.046646 10.424372 11.727798 42 H 9.263501 8.506316 10.389196 9.717910 10.598515 43 H 2.930089 4.310248 4.261863 5.311688 5.293933 44 H 9.745314 8.179810 10.467789 9.021956 10.139103 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295782 3.306841 0.000000 34 H 9.899866 2.580933 1.778833 0.000000 35 H 8.215287 3.061753 4.278844 4.722918 0.000000 36 H 9.952635 2.503039 4.740266 4.524236 1.775893 37 H 9.054270 2.485512 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483935 40 H 13.887845 4.520672 6.126479 4.665778 6.465093 41 H 12.858145 5.798298 6.571791 6.165766 5.526658 42 H 11.880064 4.722939 3.644495 2.545670 6.708018 43 H 6.628310 5.173742 4.587990 5.247683 5.931136 44 H 11.127790 6.856602 4.778548 5.183768 7.046710 45 H 4.583595 6.844425 5.935901 7.032752 6.641472 46 H 4.599187 5.558216 4.377786 5.886584 3.815857 47 H 2.672599 8.958693 7.704847 9.070989 8.136031 48 H 2.673289 8.038518 6.602114 8.237531 6.064611 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115730 4.659057 2.402309 0.000000 40 H 4.978533 6.192726 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738740 2.502602 4.302423 42 H 6.196417 7.013969 4.498290 5.230508 4.220465 43 H 6.849894 5.676923 6.556541 8.259588 9.368176 44 H 7.089119 8.242356 3.652966 4.475307 6.711775 45 H 7.968172 6.712064 7.407118 9.221829 11.202932 46 H 5.510539 4.979335 4.222145 5.847608 9.407387 47 H 9.698081 8.517415 8.749441 10.635284 13.285134 48 H 7.819013 7.243623 6.302761 7.904250 11.831335 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430399 7.574252 0.000000 44 H 5.422335 4.165623 9.274276 0.000000 45 H 11.588948 9.326873 2.285494 10.236657 0.000000 46 H 8.331789 7.907982 4.774915 7.380466 4.298010 47 H 13.104225 11.229843 4.720159 11.421551 2.460728 48 H 10.349792 10.106341 6.331256 8.969556 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570334688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027367703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000870 -0.000001401 -0.000001108 2 9 0.000000596 -0.000000846 0.000000718 3 9 -0.000000495 0.000000918 0.000001968 4 8 -0.000000391 0.000000622 0.000000422 5 7 0.000000477 -0.000000431 0.000001714 6 7 0.000000115 -0.000000176 -0.000001051 7 7 -0.000000110 0.000000236 0.000002092 8 7 0.000000353 -0.000000156 0.000002976 9 7 -0.000000538 0.000000705 -0.000002470 10 6 -0.000000005 0.000000094 0.000000444 11 6 0.000000116 -0.000000155 -0.000000489 12 6 0.000000385 -0.000000521 0.000000901 13 6 -0.000000107 0.000000305 0.000000848 14 6 -0.000000360 0.000000468 -0.000001012 15 6 0.000000239 -0.000000507 -0.000000867 16 6 0.000000130 -0.000000192 0.000001080 17 6 -0.000000660 0.000000997 0.000001006 18 6 0.000000405 -0.000000638 -0.000001364 19 6 0.000000007 0.000000028 0.000001297 20 6 -0.000000776 0.000001197 0.000001495 21 6 0.000000480 -0.000000598 0.000002435 22 6 0.000000826 -0.000001309 -0.000001525 23 6 -0.000000374 0.000000724 0.000001581 24 6 0.000000087 -0.000000375 -0.000001649 25 6 -0.000000094 0.000000221 0.000002961 26 6 0.000000440 -0.000000775 -0.000002099 27 6 -0.000000264 0.000000329 -0.000001391 28 6 0.000000255 -0.000000485 -0.000002375 29 6 -0.000000446 0.000000606 -0.000001582 30 6 -0.000000178 0.000000187 -0.000002049 31 6 -0.000000501 0.000000430 -0.000002239 32 1 0.000000321 -0.000000533 -0.000000492 33 1 0.000000441 -0.000000627 0.000000686 34 1 0.000000700 -0.000001022 0.000000843 35 1 -0.000000606 0.000000855 -0.000001053 36 1 -0.000000527 0.000000723 -0.000000757 37 1 -0.000000271 0.000000293 -0.000001662 38 1 -0.000000416 0.000000692 0.000001002 39 1 -0.000000846 0.000001364 0.000000981 40 1 0.000000308 -0.000000357 0.000001450 41 1 -0.000001069 0.000001744 0.000001685 42 1 0.000000799 -0.000001125 0.000002430 43 1 0.000001099 -0.000001779 -0.000001677 44 1 -0.000000288 0.000000642 0.000003298 45 1 0.000000761 -0.000001324 -0.000002277 46 1 -0.000000472 0.000000650 -0.000001051 47 1 0.000000407 -0.000000839 -0.000002656 48 1 -0.000000824 0.000001142 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000027 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= 1.36D-11 DEPred=-3.80D-11 R=-3.59D-01 Trust test=-3.59D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00264 0.00351 0.00379 0.00580 Eigenvalues --- 0.00736 0.01004 0.01209 0.01429 0.01516 Eigenvalues --- 0.01815 0.01899 0.01906 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02165 0.02171 Eigenvalues --- 0.02182 0.02197 0.02203 0.02212 0.02222 Eigenvalues --- 0.02244 0.02247 0.02257 0.02269 0.02376 Eigenvalues --- 0.02445 0.02504 0.02511 0.02789 0.04043 Eigenvalues --- 0.04857 0.05121 0.05213 0.05586 0.05652 Eigenvalues --- 0.05688 0.05782 0.06129 0.06642 0.06840 Eigenvalues --- 0.07800 0.08042 0.08448 0.09159 0.12702 Eigenvalues --- 0.14034 0.15127 0.15618 0.15950 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16009 Eigenvalues --- 0.16060 0.16093 0.16277 0.16459 0.17159 Eigenvalues --- 0.17393 0.19749 0.20687 0.21583 0.22150 Eigenvalues --- 0.22598 0.22734 0.23222 0.23863 0.23993 Eigenvalues --- 0.24527 0.24703 0.24930 0.24974 0.25006 Eigenvalues --- 0.25263 0.25564 0.25877 0.26575 0.27406 Eigenvalues --- 0.28147 0.28843 0.29821 0.31414 0.32090 Eigenvalues --- 0.32747 0.33606 0.34204 0.34405 0.34443 Eigenvalues --- 0.34455 0.34630 0.34894 0.35170 0.35342 Eigenvalues --- 0.35363 0.35401 0.35466 0.35519 0.35557 Eigenvalues --- 0.35725 0.35904 0.35952 0.36044 0.36467 Eigenvalues --- 0.37021 0.41080 0.41690 0.42329 0.42759 Eigenvalues --- 0.43641 0.44693 0.44984 0.45334 0.45946 Eigenvalues --- 0.46437 0.46539 0.47114 0.47459 0.47614 Eigenvalues --- 0.48777 0.49291 0.49565 0.50026 0.52339 Eigenvalues --- 0.52870 0.53818 0.55161 0.56786 0.60545 Eigenvalues --- 0.63717 0.66617 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.28219544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72550 0.27450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 -0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 -0.00000 0.00000 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0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? 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=-4.319720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645136 2.625602 2 9 0 -3.560382 -0.997025 1.758466 3 9 0 -6.956539 -0.901354 -1.468940 4 8 0 -0.770052 0.266331 -1.211786 5 7 0 -2.127416 1.985370 0.758438 6 7 0 1.553465 -1.072888 0.258504 7 7 0 -1.847156 2.694286 -0.356573 8 7 0 -3.715129 3.485899 0.629587 9 7 0 8.604801 0.948098 -1.738058 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874991 -1.587786 0.300828 12 6 0 -1.371150 0.792302 1.060039 13 6 0 -2.971508 -0.418699 -0.465823 14 6 0 -0.802828 -2.540061 -0.894122 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792077 0.472932 17 6 0 -3.419120 -0.218002 -1.772634 18 6 0 2.652042 -0.969276 1.079840 19 6 0 -5.274920 -0.960549 0.168013 20 6 0 -4.754763 -0.376492 -2.130780 21 6 0 -3.248275 2.459374 1.322248 22 6 0 2.407036 -1.242429 2.403199 23 6 0 -5.662750 -0.745291 -1.148038 24 6 0 3.938456 -0.572861 0.494678 25 6 0 -2.827851 3.582711 -0.387824 26 6 0 5.135990 -0.650125 1.222202 27 6 0 3.975502 -0.100857 -0.826447 28 6 0 6.337637 -0.258600 0.653764 29 6 0 5.172011 0.291852 -1.406240 30 6 0 6.360798 0.216235 -0.666397 31 6 0 7.597639 0.619473 -1.257418 32 1 0 -1.535686 -2.012695 1.063687 33 1 0 -0.318983 1.059882 1.182459 34 1 0 -1.749378 0.384428 1.996080 35 1 0 -0.130768 -2.138351 -1.653802 36 1 0 -1.793456 -2.675390 -1.336229 37 1 0 -0.427953 -3.516444 -0.576263 38 1 0 -0.979131 1.217319 -1.286375 39 1 0 -2.686999 0.064204 -2.521123 40 1 0 -5.989051 -1.246854 0.931387 41 1 0 -5.092932 -0.218765 -3.149158 42 1 0 -3.672762 2.036719 2.221836 43 1 0 3.089897 -1.218576 3.241062 44 1 0 -2.894426 4.325750 -1.170353 45 1 0 5.135246 -1.030767 2.238677 46 1 0 3.048577 -0.045130 -1.387232 47 1 0 7.260731 -0.322576 1.220852 48 1 0 5.194282 0.658983 -2.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550898 4.266662 6.300971 0.000000 5 N 4.998585 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058429 4.811627 7 N 5.874078 4.586318 6.346006 2.790431 1.350688 8 N 7.092967 4.625464 5.844531 4.736005 2.188384 9 N 9.346485 12.806282 15.673168 9.414332 11.067471 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594505 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952460 4.125686 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750762 3.595785 18 C 2.537307 6.249441 9.941112 4.299884 5.628183 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563871 21 C 5.881049 3.497769 5.730310 4.168015 1.341226 22 C 1.713114 6.007161 10.138359 5.043646 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616406 11.075405 5.078022 6.588544 25 C 7.018631 5.110493 6.190454 3.988962 2.087109 26 C 4.704941 8.719794 12.390909 6.453335 7.740670 27 C 4.966002 8.017134 10.980123 4.775311 6.641521 28 C 6.079131 9.986812 13.477912 7.367162 8.758052 29 C 6.285009 9.377166 12.187263 5.945299 7.799709 30 C 6.760638 10.285026 13.388224 7.151852 8.786909 31 C 8.185520 11.670906 14.634950 8.375264 10.025270 32 H 2.798283 2.369324 6.085632 3.310276 4.053127 33 H 3.249183 3.881921 7.411715 2.562342 2.075271 34 H 3.285817 2.290111 6.385462 3.356103 2.058564 35 H 4.398230 4.970760 6.939415 2.527164 5.177893 36 H 4.823026 3.939045 5.460974 3.117140 5.120727 37 H 3.893262 4.648714 7.089288 3.851014 5.910969 38 H 5.148868 4.564782 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330215 3.841814 40 H 6.966788 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600402 4.761935 5.377900 42 H 5.774125 3.070984 5.747808 4.832158 2.128911 43 H 2.450279 6.817139 11.100253 6.077171 6.606742 44 H 7.961944 6.111743 6.626653 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961373 8.002153 46 H 4.890285 7.381047 10.042018 3.835325 5.959675 47 H 6.784024 10.855431 14.481047 8.411778 9.678726 48 H 7.108608 9.844171 12.288030 6.099598 8.094191 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602104 10.686491 12.799487 0.000000 10 C 3.187328 2.945738 4.381777 10.297828 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560163 2.418867 3.596525 10.362105 1.549720 13 C 4.629038 3.311613 4.122957 11.725940 1.531752 14 C 3.005538 5.364510 6.864064 10.068911 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146864 4.286419 12.850320 2.570504 17 C 5.439021 3.599684 4.424609 12.080384 2.544383 18 C 1.375573 5.977270 7.784098 6.859462 4.378854 19 C 6.829908 5.038113 4.734648 14.139402 3.860908 20 C 6.781399 4.586029 4.859889 13.430812 3.839489 21 C 6.055173 2.199263 1.323437 12.334701 3.505948 22 C 2.314530 6.419675 7.936227 7.769216 4.751674 23 C 7.359309 5.197679 4.985593 14.379802 4.327128 24 C 2.448262 6.698670 8.664242 5.391958 5.478789 25 C 6.425594 1.323645 1.353425 11.809735 4.038820 26 C 3.733890 7.902022 9.787758 4.832195 6.777294 27 C 2.826345 6.475874 8.609916 4.833400 5.519627 28 C 4.869045 8.759632 10.727533 3.509554 7.870323 29 C 4.210435 7.492809 9.660631 3.510671 6.812398 30 C 5.062384 8.579466 10.672141 2.592225 7.888487 31 C 6.457100 9.711875 11.821840 1.163351 9.204204 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984704 2.715734 4.210111 9.390199 2.164436 34 H 4.006459 3.298482 3.917984 11.021368 2.202750 35 H 2.762022 5.289912 7.049375 9.265174 2.817257 36 H 4.038944 5.458574 6.746757 11.018842 2.762237 37 H 3.254815 6.374603 7.828946 10.142610 3.496949 38 H 3.747764 1.949213 4.037704 9.598346 1.929525 39 H 5.196232 3.508268 4.763614 11.353378 2.707017 40 H 7.574469 5.860608 5.259349 14.997476 4.724718 41 H 7.517731 5.178751 5.468253 13.819576 4.711137 42 H 6.390443 3.226984 2.153410 12.946212 3.905677 43 H 3.358199 7.254513 8.675268 7.739527 5.764975 44 H 7.139373 2.102542 2.149113 11.998460 4.873259 45 H 4.092923 8.328583 10.065714 5.636323 7.080234 46 H 2.449509 5.703933 7.891986 5.655193 4.724448 47 H 5.836263 9.723339 11.632866 3.489454 8.857167 48 H 4.844464 7.616594 9.834330 3.491472 7.135325 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837531 4.485194 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391995 5.858031 4.277852 2.217055 19 C 4.446396 4.371226 2.449705 4.860308 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399574 5.990564 5.395924 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186956 6.519529 24 C 4.923101 5.511371 6.978104 5.317745 3.577391 25 C 5.569735 3.464775 4.004747 6.468801 6.134982 26 C 6.153051 6.667065 8.284595 6.581812 4.721998 27 C 5.197017 5.739620 6.963621 5.365327 4.113422 28 C 7.342568 7.790689 9.377595 7.654231 5.969710 29 C 6.558457 7.010416 8.228376 6.631794 5.498998 30 C 7.519751 7.943264 9.356031 7.678969 6.297372 31 C 8.893008 9.264969 10.649474 8.982343 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066962 35 H 2.162769 4.182369 3.526798 1.090940 2.737020 36 H 2.169427 4.236193 2.690366 1.093214 3.441813 37 H 2.165375 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648166 6.477661 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965363 2.862825 3.707337 6.236395 5.560431 43 H 4.949912 5.357372 7.149926 5.830899 3.498429 44 H 6.419688 4.447501 4.797092 7.182648 6.979106 45 H 6.339439 6.859005 8.567871 6.881361 4.849452 46 H 4.541335 5.120977 6.101637 4.615318 3.704766 47 H 8.284755 8.705066 10.370768 8.626201 6.868522 48 H 7.023326 7.435367 8.466947 6.967787 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429735 4.095830 6.828480 4.139495 4.715405 22 C 6.643319 7.240934 1.373288 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707175 1.467795 9.227313 9.083151 25 C 4.593754 4.088119 7.273503 5.190213 4.735628 26 C 9.101695 9.074452 2.508411 10.468750 10.447218 27 C 8.044977 7.455832 2.477827 9.343357 8.831465 28 C 10.286772 10.054022 3.777593 11.643889 11.437172 29 C 9.360565 8.614042 3.757830 10.638851 9.975594 30 C 10.406319 9.851859 4.267277 11.724802 11.227263 31 C 11.745569 11.060551 5.696124 13.047264 12.423225 32 H 2.754881 3.848760 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911256 4.165833 4.695158 4.192879 5.161619 35 H 4.560455 3.809871 4.072293 5.582878 4.971215 36 H 3.376474 2.978588 5.339538 4.162213 3.832177 37 H 4.562154 4.610651 4.326328 5.529886 5.567504 38 H 3.982753 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335992 4.593897 7.095301 3.970984 5.093091 43 H 7.561440 8.276811 2.219177 8.915177 9.544866 44 H 5.474726 4.613429 7.991493 5.950036 5.147266 45 H 9.242328 9.483058 2.740983 10.614337 10.832013 46 H 7.264320 6.481475 2.664157 8.516888 7.845685 47 H 11.229208 11.091939 4.655977 12.595952 12.474311 48 H 9.686970 8.682654 4.627605 10.907020 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711887 8.830621 0.000000 24 C 7.844005 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229358 7.989398 0.000000 26 C 8.942868 3.031958 11.056215 1.403336 9.161432 27 C 7.959561 3.767477 9.665123 1.403399 7.748978 28 C 9.986188 4.413396 12.144655 2.424900 9.992333 29 C 9.112849 4.950851 10.887349 2.425464 8.710035 30 C 10.065816 5.213670 12.071545 2.799734 9.789894 31 C 11.299281 6.618849 13.330884 4.228608 10.873261 32 H 4.795749 4.234697 4.850844 5.688860 5.923271 33 H 3.249442 3.771209 6.102926 4.611364 3.889071 34 H 2.646912 4.481985 5.145505 5.960039 4.132204 35 H 6.301968 4.868510 5.727061 4.860587 6.450388 36 H 5.962365 5.803519 4.328063 6.373983 6.413522 37 H 6.875242 4.699521 5.950572 5.373743 7.496200 38 H 3.673776 5.579377 5.080085 5.528069 3.133726 39 H 4.563263 7.204542 3.375758 7.307363 4.117122 40 H 4.626095 8.524115 2.163803 9.959938 5.920996 41 H 5.528893 9.387550 2.146254 9.745198 5.216012 42 H 1.080780 6.910112 4.801633 8.229436 3.148696 43 H 7.575064 1.081149 9.802909 2.946121 8.440433 44 H 3.133947 8.478230 5.777506 8.570705 1.081153 45 H 9.127122 2.741350 11.320250 2.164144 9.570454 46 H 7.298230 4.026471 8.742691 2.147550 6.977997 47 H 10.871464 5.079609 13.145595 3.409910 10.937028 48 H 9.411578 5.892240 11.021969 3.410703 8.778527 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716855 4.881149 6.806504 6.119007 6.982083 34 H 7.005532 6.401282 8.222841 7.712975 8.537683 35 H 6.182634 4.658042 7.120294 5.838376 6.975634 36 H 7.659275 6.337900 8.712957 7.571470 8.677674 37 H 6.512121 5.578462 7.609186 6.822871 7.747784 38 H 6.868407 5.147573 7.712170 6.221527 7.433780 39 H 8.701833 6.876633 9.572260 7.940958 9.237193 40 H 11.144829 10.183104 12.369355 11.506581 12.538433 41 H 11.132193 9.361911 12.046647 10.424373 11.727799 42 H 9.263504 8.506303 10.389197 9.717896 10.598508 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745318 8.179793 10.467790 9.021938 10.139095 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295774 3.306841 0.000000 34 H 9.899860 2.580934 1.778833 0.000000 35 H 8.215290 3.061753 4.278843 4.722918 0.000000 36 H 9.952638 2.503040 4.740265 4.524236 1.775893 37 H 9.054275 2.485512 4.903849 4.855916 1.774415 38 H 8.597630 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483936 40 H 13.887843 4.520672 6.126478 4.665777 6.465094 41 H 12.858146 5.798297 6.571791 6.165766 5.526660 42 H 11.880056 4.722939 3.644495 2.545670 6.708017 43 H 6.628309 5.173742 4.587993 5.247684 5.931135 44 H 11.127780 6.856601 4.778548 5.183768 7.046710 45 H 4.583595 6.844423 5.935910 7.032758 6.641464 46 H 4.599186 5.558218 4.377765 5.886569 3.815871 47 H 2.672599 8.958692 7.704850 9.070992 8.136027 48 H 2.673289 8.038520 6.602096 8.237518 6.064622 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659057 2.402309 0.000000 40 H 4.978535 6.192726 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738741 2.502602 4.302423 42 H 6.196417 7.013969 4.498290 5.230507 4.220463 43 H 6.849893 5.676921 6.556543 8.259590 9.368175 44 H 7.089119 8.242356 3.652965 4.475307 6.711775 45 H 7.968165 6.712053 7.407124 9.221831 11.202932 46 H 5.510549 4.979352 4.222129 5.847605 9.407383 47 H 9.698077 8.517410 8.749445 10.635285 13.285134 48 H 7.819022 7.243639 6.302748 7.904248 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422335 4.165623 9.274279 0.000000 45 H 11.588950 9.326884 2.285498 10.236669 0.000000 46 H 8.331789 7.907962 4.774913 7.380440 4.298010 47 H 13.104227 11.229848 4.720160 11.421558 2.460728 48 H 10.349792 10.106321 6.331253 8.969529 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571613049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028645999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000873 -0.000001412 -0.000001082 2 9 0.000000593 -0.000000843 0.000000722 3 9 -0.000000536 0.000000913 0.000001953 4 8 -0.000000417 0.000000654 0.000000454 5 7 0.000000360 -0.000000300 0.000001670 6 7 0.000000065 -0.000000194 -0.000001033 7 7 -0.000000145 0.000000180 0.000002212 8 7 0.000000236 -0.000000141 0.000003110 9 7 -0.000000601 0.000000677 -0.000002442 10 6 -0.000000058 0.000000094 0.000000430 11 6 0.000000093 -0.000000152 -0.000000487 12 6 0.000000376 -0.000000492 0.000000922 13 6 -0.000000171 0.000000286 0.000000825 14 6 -0.000000358 0.000000477 -0.000001011 15 6 0.000000307 -0.000000494 -0.000000924 16 6 0.000000208 -0.000000168 0.000000971 17 6 -0.000000588 0.000000989 0.000001119 18 6 0.000000398 -0.000000632 -0.000001407 19 6 0.000000022 0.000000018 0.000001334 20 6 -0.000000732 0.000001211 0.000001462 21 6 0.000000621 -0.000000750 0.000002463 22 6 0.000000816 -0.000001310 -0.000001502 23 6 -0.000000389 0.000000718 0.000001607 24 6 0.000000127 -0.000000371 -0.000001642 25 6 0.000000073 0.000000191 0.000002795 26 6 0.000000377 -0.000000771 -0.000002107 27 6 -0.000000283 0.000000305 -0.000001349 28 6 0.000000224 -0.000000520 -0.000002246 29 6 -0.000000554 0.000000590 -0.000001653 30 6 -0.000000266 0.000000160 -0.000002021 31 6 -0.000000238 0.000000522 -0.000002359 32 1 0.000000331 -0.000000532 -0.000000493 33 1 0.000000426 -0.000000633 0.000000688 34 1 0.000000715 -0.000001011 0.000000828 35 1 -0.000000613 0.000000849 -0.000001046 36 1 -0.000000516 0.000000721 -0.000000755 37 1 -0.000000269 0.000000289 -0.000001667 38 1 -0.000000397 0.000000669 0.000000981 39 1 -0.000000870 0.000001365 0.000000985 40 1 0.000000301 -0.000000361 0.000001449 41 1 -0.000001080 0.000001748 0.000001674 42 1 0.000000803 -0.000001099 0.000002386 43 1 0.000001101 -0.000001776 -0.000001666 44 1 -0.000000311 0.000000685 0.000003279 45 1 0.000000767 -0.000001293 -0.000002277 46 1 -0.000000457 0.000000632 -0.000001060 47 1 0.000000439 -0.000000813 -0.000002647 48 1 -0.000000801 0.000001128 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000022 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= 4.55D-12 DEPred=-4.32D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00252 0.00354 0.00383 0.00589 Eigenvalues --- 0.00730 0.01018 0.01292 0.01439 0.01517 Eigenvalues --- 0.01816 0.01899 0.01918 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02197 0.02203 0.02211 0.02222 Eigenvalues --- 0.02244 0.02246 0.02257 0.02269 0.02386 Eigenvalues --- 0.02460 0.02496 0.02513 0.02792 0.04041 Eigenvalues --- 0.04857 0.05098 0.05219 0.05606 0.05651 Eigenvalues --- 0.05688 0.05784 0.06163 0.06655 0.06835 Eigenvalues --- 0.07834 0.08035 0.08453 0.09164 0.12709 Eigenvalues --- 0.14244 0.15243 0.15597 0.15956 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16055 0.16092 0.16288 0.16459 0.17169 Eigenvalues --- 0.17442 0.19708 0.20677 0.21807 0.22152 Eigenvalues --- 0.22635 0.22752 0.23192 0.23867 0.24015 Eigenvalues --- 0.24526 0.24688 0.24925 0.24979 0.25016 Eigenvalues --- 0.25251 0.25576 0.25875 0.26562 0.27382 Eigenvalues --- 0.28173 0.28856 0.29833 0.31414 0.32159 Eigenvalues --- 0.32757 0.33729 0.34201 0.34399 0.34452 Eigenvalues --- 0.34455 0.34628 0.34889 0.35181 0.35342 Eigenvalues --- 0.35362 0.35403 0.35465 0.35519 0.35558 Eigenvalues --- 0.35728 0.35901 0.35962 0.36056 0.36468 Eigenvalues --- 0.36969 0.41233 0.41775 0.42323 0.42779 Eigenvalues --- 0.43524 0.44708 0.45037 0.45356 0.46097 Eigenvalues --- 0.46520 0.46669 0.47175 0.47462 0.47649 Eigenvalues --- 0.48889 0.49319 0.49623 0.50117 0.52341 Eigenvalues --- 0.52752 0.53861 0.55152 0.56733 0.60663 Eigenvalues --- 0.63758 0.66650 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.24550305D-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= 1.32792596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 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2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 -0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00000 -0.00000 -0.76544 D7 1.34565 0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 0.00000 0.00000 -0.00000 -0.00000 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 D14 -2.26214 0.00000 0.00000 -0.00000 -0.00000 -2.26215 D15 -0.19338 -0.00000 0.00000 -0.00000 -0.00000 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 -0.00000 0.00000 -0.00000 -0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00000 0.00000 -2.99234 D19 0.15689 -0.00000 0.00000 0.00000 0.00000 0.15689 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12716 0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D30 -0.92907 -0.00000 0.00000 -0.00000 -0.00000 -0.92908 D31 1.22730 -0.00000 0.00000 -0.00000 -0.00000 1.22729 D32 -3.00568 -0.00000 0.00000 -0.00000 -0.00000 -3.00568 D33 -2.99935 -0.00000 0.00000 -0.00000 -0.00000 -2.99936 D34 -0.84299 0.00000 0.00000 -0.00000 -0.00000 -0.84299 D35 1.20722 -0.00000 0.00000 -0.00000 -0.00000 1.20722 D36 1.17626 -0.00000 0.00000 -0.00000 -0.00000 1.17626 D37 -2.95056 -0.00000 0.00000 -0.00000 -0.00000 -2.95056 D38 -0.90035 -0.00000 0.00000 -0.00000 -0.00000 -0.90035 D39 1.23966 -0.00000 0.00000 0.00000 0.00000 1.23966 D40 -0.84124 -0.00000 0.00000 0.00000 0.00000 -0.84124 D41 -2.95101 0.00000 0.00000 0.00000 0.00000 -2.95101 D42 -2.98657 -0.00000 0.00000 0.00000 0.00000 -2.98657 D43 1.21571 -0.00000 0.00000 0.00000 0.00000 1.21571 D44 -0.89406 0.00000 0.00000 0.00000 0.00000 -0.89406 D45 -0.88364 -0.00000 0.00000 0.00000 0.00000 -0.88364 D46 -2.96455 -0.00000 0.00000 0.00000 0.00000 -2.96455 D47 1.20887 0.00000 0.00000 0.00000 0.00000 1.20887 D48 -3.05210 -0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07975 -0.00000 0.00000 0.00000 0.00000 0.07975 D50 1.16110 -0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 -0.00000 0.00000 0.00000 0.00000 -1.99023 D52 -0.95029 0.00000 0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 -0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 0.00000 -0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13340 0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04022 0.00000 0.00000 -0.00000 -0.00000 1.04022 D60 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06397 -0.00000 0.00000 -0.00000 -0.00000 1.06396 D62 -1.02922 -0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88207 -0.00000 0.00000 -0.00001 -0.00001 1.88206 D64 -1.24614 -0.00000 0.00000 -0.00001 -0.00001 -1.24615 D65 -2.23631 -0.00000 0.00000 -0.00001 -0.00001 -2.23632 D66 0.91867 -0.00000 0.00000 -0.00001 -0.00001 0.91866 D67 -0.15211 -0.00000 0.00000 -0.00001 -0.00001 -0.15212 D68 3.00287 -0.00000 0.00000 -0.00001 -0.00001 3.00286 D69 -0.00574 -0.00000 0.00000 0.00000 0.00000 -0.00574 D70 3.12762 -0.00000 0.00000 0.00000 0.00000 3.12762 D71 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D74 0.01843 -0.00000 0.00000 -0.00000 -0.00000 0.01843 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D77 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13605 -0.00000 0.00000 0.00000 0.00000 -3.13605 D81 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D82 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13563 0.00000 0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96347 -0.00000 0.00000 -0.00003 -0.00003 -2.96350 D90 0.18047 -0.00000 0.00000 -0.00003 -0.00003 0.18044 D91 0.19366 -0.00000 0.00000 -0.00003 -0.00003 0.19363 D92 -2.94559 -0.00000 0.00000 -0.00003 -0.00003 -2.94562 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000025 0.000004 NO Predicted change in Energy=-3.545446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645123 2.625602 2 9 0 -3.560386 -0.997036 1.758460 3 9 0 -6.956533 -0.901357 -1.468956 4 8 0 -0.770051 0.266346 -1.211775 5 7 0 -2.127426 1.985368 0.758455 6 7 0 1.553467 -1.072886 0.258502 7 7 0 -1.847166 2.694292 -0.356552 8 7 0 -3.715147 3.485890 0.629607 9 7 0 8.604810 0.948067 -1.738072 10 6 0 -1.495740 -0.219738 -0.106949 11 6 0 -0.874989 -1.587781 0.300826 12 6 0 -1.371156 0.792301 1.060050 13 6 0 -2.971507 -0.418695 -0.465825 14 6 0 -0.802824 -2.540049 -0.894129 15 6 0 0.486437 -1.413593 0.912336 16 6 0 -3.933701 -0.792082 0.472925 17 6 0 -3.419116 -0.217991 -1.772635 18 6 0 2.652044 -0.969271 1.079839 19 6 0 -5.274919 -0.960556 0.168001 20 6 0 -4.754756 -0.376483 -2.130786 21 6 0 -3.248289 2.459364 1.322263 22 6 0 2.407036 -1.242417 2.403199 23 6 0 -5.662746 -0.745291 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827865 3.582712 -0.387801 26 6 0 5.135988 -0.650089 1.222212 27 6 0 3.975512 -0.100900 -0.826464 28 6 0 6.337636 -0.258571 0.653771 29 6 0 5.172022 0.291801 -1.406261 30 6 0 6.360804 0.216220 -0.666406 31 6 0 7.597646 0.619449 -1.257429 32 1 0 -1.535683 -2.012695 1.063682 33 1 0 -0.318991 1.059883 1.182474 34 1 0 -1.749385 0.384421 1.996089 35 1 0 -0.130766 -2.138333 -1.653808 36 1 0 -1.793452 -2.675379 -1.336237 37 1 0 -0.427945 -3.516433 -0.576276 38 1 0 -0.979133 1.217333 -1.286361 39 1 0 -2.686993 0.064222 -2.521121 40 1 0 -5.989052 -1.246868 0.931371 41 1 0 -5.092923 -0.218750 -3.149165 42 1 0 -3.672777 2.036701 2.221848 43 1 0 3.089896 -1.218563 3.241063 44 1 0 -2.894441 4.325755 -1.170326 45 1 0 5.135240 -1.030695 2.238700 46 1 0 3.048591 -0.045199 -1.387259 47 1 0 7.260725 -0.322519 1.220870 48 1 0 5.194298 0.658898 -2.427402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550889 4.266661 6.300971 0.000000 5 N 4.998574 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329833 8.685254 3.058430 4.811637 7 N 5.874066 4.586317 6.346004 2.790432 1.350688 8 N 7.092956 4.625461 5.844526 4.736005 2.188384 9 N 9.346486 12.806293 15.673168 9.414337 11.067498 10 C 3.817422 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370909 2.395154 3.813846 12 C 3.594494 2.912427 6.360879 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826810 14 C 3.952464 4.125684 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831395 2.985431 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230558 3.618770 3.615596 2.750762 3.595785 18 C 2.537308 6.249446 9.941113 4.299881 5.628189 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389888 4.115561 2.358248 4.139528 4.563871 21 C 5.881039 3.497766 5.730307 4.168014 1.341226 22 C 1.713114 6.007164 10.138360 5.043638 5.803889 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616413 11.075405 5.078021 6.588556 25 C 7.018619 5.110490 6.190450 3.988962 2.087109 26 C 4.704941 8.719796 12.390908 6.453328 7.740664 27 C 4.966003 8.017147 10.980124 4.775322 6.641561 28 C 6.079132 9.986816 13.477910 7.367157 8.758053 29 C 6.285011 9.377180 12.187264 5.945309 7.799750 30 C 6.760639 10.285036 13.388223 7.151855 8.786931 31 C 8.185521 11.670916 14.634949 8.375268 10.025296 32 H 2.798285 2.369324 6.085634 3.310276 4.053126 33 H 3.249170 3.881922 7.411715 2.562340 2.075271 34 H 3.285809 2.290112 6.385464 3.356103 2.058563 35 H 4.398234 4.970757 6.939408 2.527165 5.177893 36 H 4.823030 3.939040 5.460969 3.117144 5.120726 37 H 3.893270 4.648713 7.089285 3.851014 5.910969 38 H 5.148858 4.564781 6.344407 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330216 3.841814 40 H 6.966791 2.577773 2.610933 5.841307 5.038790 41 H 8.342798 5.199921 2.600403 4.761935 5.377900 42 H 5.774116 3.070981 5.747806 4.832157 2.128911 43 H 2.450278 6.817142 11.100254 6.077163 6.606736 44 H 7.961932 6.111741 6.626648 4.581872 3.128245 45 H 4.438191 8.708942 12.648099 6.961361 8.002129 46 H 4.890287 7.381065 10.042021 3.835346 5.959735 47 H 6.784024 10.855432 14.481044 8.411771 9.678716 48 H 7.108610 9.844188 12.288031 6.099615 8.094248 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976994 2.255767 0.000000 9 N 7.602104 10.686520 12.799523 0.000000 10 C 3.187331 2.945738 4.381776 10.297836 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362126 1.549720 13 C 4.629040 3.311612 4.122954 11.725944 1.531752 14 C 3.005534 5.364511 6.864062 10.068901 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498532 4.146862 4.286415 12.850326 2.570504 17 C 5.439020 3.599683 4.424606 12.080384 2.544383 18 C 1.375573 5.977274 7.784104 6.859463 4.378856 19 C 6.829910 5.038111 4.734644 14.139407 3.860907 20 C 6.781398 4.586028 4.859885 13.430810 3.839489 21 C 6.055183 2.199263 1.323437 12.334733 3.505947 22 C 2.314529 6.419668 7.936223 7.769218 4.751671 23 C 7.359309 5.197678 4.985589 14.379803 4.327128 24 C 2.448262 6.698681 8.664257 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809769 4.038819 26 C 3.733892 7.902014 9.787752 4.832195 6.777292 27 C 2.826342 6.475916 8.609961 4.833400 5.519639 28 C 4.869046 8.759631 10.727535 3.509554 7.870322 29 C 4.210432 7.492854 9.660680 3.510672 6.812410 30 C 5.062384 8.579488 10.672168 2.592225 7.888493 31 C 6.457100 9.711902 11.821873 1.163351 9.204212 32 H 3.327824 4.926441 5.930676 10.929114 2.141651 33 H 2.984716 2.715734 4.210112 9.390224 2.164436 34 H 4.006468 3.298482 3.917984 11.021389 2.202751 35 H 2.762019 5.289913 7.049373 9.265163 2.817257 36 H 4.038941 5.458575 6.746754 11.018833 2.762237 37 H 3.254807 6.374604 7.828944 10.142593 3.496949 38 H 3.747769 1.949214 4.037704 9.598360 1.929525 39 H 5.196231 3.508267 4.763611 11.353376 2.707017 40 H 7.574472 5.860607 5.259344 14.997482 4.724718 41 H 7.517729 5.178750 5.468248 13.819571 4.711136 42 H 6.390453 3.226984 2.153410 12.946243 3.905675 43 H 3.358199 7.254505 8.675263 7.739531 5.764971 44 H 7.139381 2.102542 2.149113 11.998495 4.873258 45 H 4.092928 8.328556 10.065687 5.636323 7.080227 46 H 2.449503 5.704000 7.892052 5.655194 4.724468 47 H 5.836265 9.723327 11.632856 3.489454 8.857164 48 H 4.844461 7.616657 9.834398 3.491473 7.135342 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556423 3.638534 1.395847 3.606759 4.887931 18 C 3.664612 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826878 20 C 4.736304 4.795440 2.440053 4.672056 6.148682 21 C 4.801591 2.524179 3.399571 5.990562 5.395925 22 C 3.912919 4.496539 6.151304 4.781153 2.437350 23 C 5.072637 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511382 6.978105 5.317741 3.577391 25 C 5.569734 3.464775 4.004744 6.468800 6.134982 26 C 6.153053 6.667062 8.284594 6.581819 4.722000 27 C 5.197014 5.739652 6.963629 5.365307 4.113421 28 C 7.342569 7.790691 9.377594 7.654234 5.969711 29 C 6.558454 7.010447 8.228383 6.631775 5.498996 30 C 7.519751 7.943282 9.356034 7.678961 6.297372 31 C 8.893007 9.264988 10.649478 8.982334 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615296 34 H 2.743732 1.088849 2.863493 4.219226 3.066965 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738430 3.884110 2.130352 3.602697 4.903388 40 H 5.164053 5.049726 3.426894 5.648162 6.477663 41 H 5.618510 5.708876 3.426470 5.373878 7.003763 42 H 4.965361 2.862824 3.707335 6.236392 5.560432 43 H 4.949912 5.357367 7.149924 5.830901 3.498429 44 H 6.419688 4.447501 4.797089 7.182647 6.979106 45 H 6.339444 6.858988 8.567867 6.881379 4.849456 46 H 4.541329 5.121025 6.101649 4.615284 3.704763 47 H 8.284758 8.705060 10.370765 8.626209 6.868523 48 H 7.023321 7.435409 8.466958 6.967759 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429732 4.095828 6.828487 4.139493 4.715402 22 C 6.643321 7.240931 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227316 9.083149 25 C 4.593750 4.088116 7.273508 5.190209 4.735624 26 C 9.101695 9.074448 2.508411 10.468751 10.447214 27 C 8.044986 7.455834 2.477827 9.343364 8.831466 28 C 10.286773 10.054018 3.777594 11.643890 11.437169 29 C 9.360574 8.614044 3.757830 10.638857 9.975594 30 C 10.406324 9.851858 4.267278 11.724806 11.227261 31 C 11.745575 11.060551 5.696125 13.047268 12.423224 32 H 2.754883 3.848763 4.315791 3.986368 4.821229 33 H 4.123029 4.469497 3.599312 5.447252 5.719865 34 H 2.911258 4.165834 4.695165 4.192882 5.161620 35 H 4.560450 3.809866 4.072293 5.582872 4.971209 36 H 3.376469 2.978587 5.339537 4.162207 3.832174 37 H 4.562153 4.610650 4.326325 5.529883 5.567502 38 H 3.982752 2.872305 4.854440 5.031118 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335989 4.593895 7.095309 3.970982 5.093089 43 H 7.561441 8.276807 2.219177 8.915178 9.544864 44 H 5.474723 4.613425 7.991498 5.950032 5.147261 45 H 9.242326 9.483053 2.740984 10.614336 10.832009 46 H 7.264333 6.481481 2.664157 8.516897 7.845687 47 H 11.229207 11.091934 4.655977 12.595952 12.474306 48 H 9.686982 8.682658 4.627605 10.907028 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845021 0.000000 23 C 4.711884 8.830621 0.000000 24 C 7.844019 2.536932 9.742248 0.000000 25 C 2.088776 7.646943 5.229354 7.989411 0.000000 26 C 8.942864 3.031957 11.056213 1.403336 9.161424 27 C 7.959603 3.767480 9.665126 1.403399 7.749023 28 C 9.986191 4.413396 12.144653 2.424900 9.992333 29 C 9.112893 4.950854 10.887351 2.425464 8.710083 30 C 10.065842 5.213672 12.071546 2.799734 9.789919 31 C 11.299311 6.618850 13.330884 4.228608 10.873291 32 H 4.795747 4.234698 4.850846 5.688859 5.923269 33 H 3.249442 3.771204 6.102926 4.611377 3.889071 34 H 2.646912 4.481984 5.145507 5.960050 4.132204 35 H 6.301966 4.868512 5.727055 4.860584 6.450386 36 H 5.962362 5.803521 4.328058 6.373980 6.413520 37 H 6.875241 4.699525 5.950570 5.373736 7.496198 38 H 3.673776 5.579370 5.080084 5.528073 3.133725 39 H 4.563262 7.204538 3.375758 7.307360 4.117119 40 H 4.626092 8.524118 2.163803 9.959943 5.920993 41 H 5.528891 9.387546 2.146254 9.745195 5.216008 42 H 1.080780 6.910110 4.801631 8.229450 3.148697 43 H 7.575060 1.081149 9.802909 2.946122 8.440426 44 H 3.133947 8.478224 5.777501 8.570717 1.081153 45 H 9.127098 2.741347 11.320248 2.164144 9.570427 46 H 7.298291 4.026475 8.742696 2.147549 6.978065 47 H 10.871455 5.079607 13.145593 3.409910 10.937015 48 H 9.411639 5.892243 11.021973 3.410703 8.778597 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716850 4.881189 6.806506 6.119046 6.982104 34 H 7.005531 6.401311 8.222844 7.713004 8.537701 35 H 6.182642 4.658020 7.120298 5.838355 6.975626 36 H 7.659282 6.337882 8.712960 7.571452 8.677667 37 H 6.512130 5.578431 7.609189 6.822840 7.747769 38 H 6.868400 5.147597 7.712167 6.221551 7.433791 39 H 8.701828 6.876634 9.572254 7.940958 9.237191 40 H 11.144830 10.183111 12.369358 11.506589 12.538439 41 H 11.132188 9.361909 12.046642 10.424369 11.727794 42 H 9.263501 8.506342 10.389201 9.717938 10.598533 43 H 2.930088 4.310251 4.261863 5.311691 5.293935 44 H 9.745309 8.179839 10.467790 9.021989 10.139121 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295798 3.306840 0.000000 34 H 9.899880 2.580933 1.778833 0.000000 35 H 8.215281 3.061753 4.278846 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524236 1.775893 37 H 9.054259 2.485513 4.903850 4.855916 1.774415 38 H 8.597642 4.033055 2.560415 3.472968 3.480696 39 H 10.376849 4.299990 4.507260 4.624588 3.483932 40 H 13.887849 4.520673 6.126479 4.665780 6.465089 41 H 12.858141 5.798299 6.571791 6.165768 5.526653 42 H 11.880084 4.722936 3.644496 2.545669 6.708015 43 H 6.628313 5.173743 4.587986 5.247681 5.931138 44 H 11.127812 6.856600 4.778549 5.183768 7.046708 45 H 4.583595 6.844429 5.935888 7.032743 6.641483 46 H 4.599187 5.558213 4.377825 5.886611 3.815831 47 H 2.672600 8.958694 7.704843 9.070988 8.136037 48 H 2.673289 8.038515 6.602147 8.237557 6.064591 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115731 4.659057 2.402308 0.000000 40 H 4.978529 6.192724 6.007488 4.954014 0.000000 41 H 4.495358 6.265500 4.738739 2.502601 4.302423 42 H 6.196412 7.013966 4.498289 5.230506 4.220461 43 H 6.849895 5.676926 6.556535 8.259585 9.368178 44 H 7.089117 8.242354 3.652965 4.475304 6.711771 45 H 7.968182 6.712079 7.407108 9.221825 11.202933 46 H 5.510520 4.979303 4.222172 5.847610 9.407393 47 H 9.698086 8.517422 8.749435 10.635279 13.285135 48 H 7.818996 7.243595 6.302784 7.904250 11.831341 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430396 7.574251 0.000000 44 H 5.422330 4.165623 9.274271 0.000000 45 H 11.588946 9.326862 2.285488 10.236639 0.000000 46 H 8.331788 7.908018 4.774919 7.380510 4.298010 47 H 13.104221 11.229841 4.720158 11.421544 2.460727 48 H 10.349789 10.106378 6.331260 8.969603 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570115823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027148677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2265 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000852 -0.000001401 -0.000001100 2 9 0.000000577 -0.000000852 0.000000726 3 9 -0.000000577 0.000000907 0.000001947 4 8 -0.000000442 0.000000633 0.000000321 5 7 0.000000125 -0.000000296 0.000001751 6 7 0.000000045 -0.000000205 -0.000001043 7 7 0.000000043 0.000000165 0.000001959 8 7 0.000000259 -0.000000307 0.000003131 9 7 -0.000000567 0.000000694 -0.000002458 10 6 0.000000013 0.000000047 0.000000507 11 6 0.000000095 -0.000000140 -0.000000522 12 6 0.000000451 -0.000000507 0.000000889 13 6 -0.000000146 0.000000317 0.000000767 14 6 -0.000000371 0.000000438 -0.000001016 15 6 0.000000326 -0.000000487 -0.000000888 16 6 0.000000158 -0.000000176 0.000001046 17 6 -0.000000630 0.000001001 0.000001070 18 6 0.000000315 -0.000000613 -0.000001412 19 6 -0.000000008 0.000000028 0.000001314 20 6 -0.000000765 0.000001186 0.000001501 21 6 0.000000618 -0.000000642 0.000002521 22 6 0.000000829 -0.000001354 -0.000001384 23 6 -0.000000287 0.000000743 0.000001593 24 6 0.000000230 -0.000000369 -0.000001645 25 6 -0.000000008 0.000000261 0.000002973 26 6 0.000000449 -0.000000771 -0.000002091 27 6 -0.000000304 0.000000344 -0.000001435 28 6 0.000000199 -0.000000521 -0.000002307 29 6 -0.000000405 0.000000606 -0.000001555 30 6 -0.000000181 0.000000205 -0.000002112 31 6 -0.000000485 0.000000443 -0.000002252 32 1 0.000000331 -0.000000535 -0.000000487 33 1 0.000000435 -0.000000606 0.000000700 34 1 0.000000679 -0.000001043 0.000000813 35 1 -0.000000607 0.000000861 -0.000001039 36 1 -0.000000515 0.000000725 -0.000000747 37 1 -0.000000275 0.000000307 -0.000001661 38 1 -0.000000375 0.000000687 0.000001027 39 1 -0.000000840 0.000001352 0.000001015 40 1 0.000000324 -0.000000359 0.000001459 41 1 -0.000001089 0.000001745 0.000001676 42 1 0.000000804 -0.000001040 0.000002314 43 1 0.000001129 -0.000001769 -0.000001699 44 1 -0.000000295 0.000000661 0.000003267 45 1 0.000000748 -0.000001322 -0.000002303 46 1 -0.000000469 0.000000650 -0.000001046 47 1 0.000000432 -0.000000831 -0.000002660 48 1 -0.000000824 0.000001140 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000028 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= -3.77D-11 DEPred=-3.55D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00257 0.00349 0.00381 0.00587 Eigenvalues --- 0.00732 0.01016 0.01270 0.01437 0.01517 Eigenvalues --- 0.01816 0.01901 0.01914 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02197 0.02203 0.02212 0.02222 Eigenvalues --- 0.02244 0.02246 0.02257 0.02269 0.02382 Eigenvalues --- 0.02456 0.02502 0.02513 0.02790 0.04041 Eigenvalues --- 0.04858 0.05098 0.05213 0.05597 0.05651 Eigenvalues --- 0.05688 0.05779 0.06143 0.06648 0.06847 Eigenvalues --- 0.07813 0.08036 0.08450 0.09161 0.12704 Eigenvalues --- 0.14126 0.15197 0.15631 0.15950 0.15995 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16009 Eigenvalues --- 0.16057 0.16093 0.16287 0.16457 0.17178 Eigenvalues --- 0.17417 0.19700 0.20709 0.21763 0.22149 Eigenvalues --- 0.22630 0.22748 0.23198 0.23874 0.24011 Eigenvalues --- 0.24517 0.24689 0.24927 0.24979 0.25012 Eigenvalues --- 0.25252 0.25579 0.25875 0.26569 0.27392 Eigenvalues --- 0.28186 0.28858 0.29832 0.31414 0.32143 Eigenvalues --- 0.32739 0.33719 0.34208 0.34400 0.34448 Eigenvalues --- 0.34455 0.34625 0.34891 0.35177 0.35342 Eigenvalues --- 0.35362 0.35403 0.35467 0.35519 0.35559 Eigenvalues --- 0.35733 0.35900 0.35962 0.36046 0.36479 Eigenvalues --- 0.36997 0.41205 0.41756 0.42324 0.42776 Eigenvalues --- 0.43563 0.44710 0.45018 0.45347 0.46098 Eigenvalues --- 0.46529 0.46607 0.47211 0.47461 0.47627 Eigenvalues --- 0.48875 0.49315 0.49629 0.50078 0.52364 Eigenvalues --- 0.52759 0.53826 0.55118 0.56766 0.60656 Eigenvalues --- 0.63700 0.66650 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.80164438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46493368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 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2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 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-0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.460924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645144 2.625604 2 9 0 -3.560380 -0.997018 1.758471 3 9 0 -6.956543 -0.901353 -1.468930 4 8 0 -0.770053 0.266319 -1.211792 5 7 0 -2.127408 1.985371 0.758426 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847146 2.694281 -0.356589 8 7 0 -3.715114 3.485907 0.629570 9 7 0 8.604794 0.948123 -1.738050 10 6 0 -1.495739 -0.219749 -0.106956 11 6 0 -0.874993 -1.587791 0.300831 12 6 0 -1.371145 0.792302 1.060031 13 6 0 -2.971509 -0.418703 -0.465822 14 6 0 -0.802833 -2.540071 -0.894114 15 6 0 0.486434 -1.413602 0.912340 16 6 0 -3.933701 -0.792074 0.472936 17 6 0 -3.419123 -0.218011 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960544 0.168020 20 6 0 -4.754766 -0.376499 -2.130776 21 6 0 -3.248263 2.459383 1.322235 22 6 0 2.407036 -1.242436 2.403200 23 6 0 -5.662753 -0.745292 -1.148030 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827836 3.582711 -0.387842 26 6 0 5.135992 -0.650156 1.222192 27 6 0 3.975493 -0.100821 -0.826432 28 6 0 6.337638 -0.258624 0.653756 29 6 0 5.172000 0.291894 -1.406224 30 6 0 6.360793 0.216248 -0.666392 31 6 0 7.597633 0.619493 -1.257411 32 1 0 -1.535689 -2.012695 1.063692 33 1 0 -0.318978 1.059879 1.182450 34 1 0 -1.749375 0.384433 1.996074 35 1 0 -0.130772 -2.138365 -1.653797 36 1 0 -1.793461 -2.675400 -1.336221 37 1 0 -0.427959 -3.516453 -0.576252 38 1 0 -0.979127 1.217308 -1.286384 39 1 0 -2.687002 0.064191 -2.521125 40 1 0 -5.989051 -1.246844 0.931397 41 1 0 -5.092937 -0.218775 -3.149154 42 1 0 -3.672751 2.036734 2.221825 43 1 0 3.089898 -1.218582 3.241062 44 1 0 -2.894408 4.325747 -1.170374 45 1 0 5.135252 -1.030828 2.238655 46 1 0 3.048564 -0.045071 -1.387210 47 1 0 7.260735 -0.322624 1.220836 48 1 0 5.194267 0.659053 -2.427343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998592 3.456608 6.051019 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058428 4.811619 7 N 5.874084 4.586321 6.346009 2.790430 1.350688 8 N 7.092973 4.625470 5.844537 4.736005 2.188384 9 N 9.346484 12.806275 15.673167 9.414327 11.067449 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594511 2.912427 6.360879 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952457 4.125687 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249438 9.941112 4.299885 5.628178 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881056 3.497774 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043650 5.803895 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616402 11.075405 5.078021 6.588534 25 C 7.018637 5.110498 6.190461 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453339 7.740675 27 C 4.966001 8.017124 10.980121 4.775301 6.641488 28 C 6.079131 9.986810 13.477912 7.367164 8.758051 29 C 6.285008 9.377156 12.187261 5.945289 7.799675 30 C 6.760637 10.285020 13.388223 7.151848 8.786891 31 C 8.185519 11.670899 14.634949 8.375260 10.025250 32 H 2.798282 2.369323 6.085632 3.310277 4.053128 33 H 3.249191 3.881921 7.411715 2.562343 2.075271 34 H 3.285824 2.290110 6.385460 3.356103 2.058564 35 H 4.398228 4.970760 6.939417 2.527163 5.177892 36 H 4.823023 3.939046 5.460977 3.117139 5.120727 37 H 3.893256 4.648715 7.089290 3.851013 5.910969 38 H 5.148872 4.564783 6.344411 0.976553 2.467735 39 H 6.424230 4.494874 4.502041 2.330214 3.841813 40 H 6.966788 2.577772 2.610933 5.841306 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377900 42 H 5.774133 3.070989 5.747809 4.832158 2.128911 43 H 2.450279 6.817138 11.100254 6.077176 6.606745 44 H 7.961950 6.111749 6.626662 4.581872 3.128245 45 H 4.438191 8.708946 12.648101 6.961380 8.002173 46 H 4.890283 7.381033 10.042015 3.835306 5.959625 47 H 6.784024 10.855432 14.481048 8.411783 9.678734 48 H 7.108606 9.844158 12.288027 6.099584 8.094143 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976977 2.255768 0.000000 9 N 7.602105 10.686465 12.799457 0.000000 10 C 3.187325 2.945739 4.381779 10.297822 0.000000 11 C 2.482803 4.439981 5.823811 10.022687 1.556649 12 C 3.560156 2.418866 3.596525 10.362089 1.549720 13 C 4.629036 3.311615 4.122961 11.725935 1.531752 14 C 3.005541 5.364510 6.864067 10.068920 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498527 4.146866 4.286425 12.850315 2.570504 17 C 5.439020 3.599686 4.424613 12.080382 2.544383 18 C 1.375573 5.977264 7.784092 6.859462 4.378853 19 C 6.829907 5.038116 4.734655 14.139399 3.860908 20 C 6.781399 4.586032 4.859894 13.430811 3.839489 21 C 6.055166 2.199263 1.323437 12.334675 3.505949 22 C 2.314530 6.419676 7.936228 7.769214 4.751676 23 C 7.359308 5.197682 4.985600 14.379800 4.327128 24 C 2.448262 6.698658 8.664229 5.391957 5.478786 25 C 6.425586 1.323645 1.353425 11.809705 4.038821 26 C 3.733888 7.902026 9.787762 4.832195 6.777296 27 C 2.826347 6.475837 8.609877 4.833400 5.519616 28 C 4.869044 8.759630 10.727530 3.509554 7.870323 29 C 4.210437 7.492770 9.660589 3.510671 6.812387 30 C 5.062384 8.579445 10.672117 2.592225 7.888482 31 C 6.457101 9.711852 11.821813 1.163351 9.204199 32 H 3.327824 4.926442 5.930681 10.929116 2.141651 33 H 2.984696 2.715734 4.210110 9.390181 2.164436 34 H 4.006453 3.298482 3.917985 11.021353 2.202750 35 H 2.762025 5.289911 7.049377 9.265183 2.817257 36 H 4.038946 5.458575 6.746761 11.018851 2.762237 37 H 3.254820 6.374603 7.828949 10.142624 3.496949 38 H 3.747759 1.949212 4.037703 9.598333 1.929526 39 H 5.196232 3.508269 4.763616 11.353378 2.707016 40 H 7.574467 5.860611 5.259356 14.997471 4.724718 41 H 7.517731 5.178753 5.468257 13.819577 4.711136 42 H 6.390438 3.226984 2.153410 12.946188 3.905678 43 H 3.358199 7.254515 8.675269 7.739524 5.764977 44 H 7.139364 2.102542 2.149113 11.998427 4.873260 45 H 4.092919 8.328602 10.065736 5.636324 7.080239 46 H 2.449514 5.703876 7.891929 5.655193 4.724431 47 H 5.836261 9.723347 11.632875 3.489455 8.857170 48 H 4.844468 7.616539 9.834271 3.491472 7.135311 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391991 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801593 2.524180 3.399576 5.990566 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186958 6.519529 24 C 4.923101 5.511363 6.978101 5.317749 3.577390 25 C 5.569736 3.464775 4.004751 6.468803 6.134981 26 C 6.153049 6.667070 8.284597 6.581806 4.721997 27 C 5.197020 5.739595 6.963614 5.365344 4.113424 28 C 7.342566 7.790689 9.377595 7.654229 5.969709 29 C 6.558459 7.010391 8.228369 6.631811 5.498999 30 C 7.519752 7.943251 9.356027 7.678976 6.297372 31 C 8.893009 9.264954 10.649470 8.982352 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863490 4.219225 3.066962 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738430 3.884109 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003765 42 H 4.965365 2.862825 3.707339 6.236398 5.560431 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419690 4.447501 4.797097 7.182650 6.979106 45 H 6.339434 6.859021 8.567875 6.881345 4.849448 46 H 4.541340 5.120939 6.101626 4.615347 3.704770 47 H 8.284753 8.705072 10.370770 8.626193 6.868520 48 H 7.023330 7.435332 8.466937 6.967811 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095831 6.828474 4.139499 4.715406 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875235 7.707174 1.467794 9.227311 9.083151 25 C 4.593759 4.088123 7.273496 5.190219 4.735633 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044969 7.455827 2.477827 9.343351 8.831462 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360557 8.614038 3.757829 10.638845 9.975591 30 C 10.406314 9.851857 4.267277 11.724799 11.227262 31 C 11.745564 11.060550 5.696124 13.047260 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599300 5.447252 5.719866 34 H 2.911254 4.165831 4.695154 4.192878 5.161617 35 H 4.560456 3.809873 4.072295 5.582880 4.971217 36 H 3.376476 2.978589 5.339540 4.162215 3.832179 37 H 4.562155 4.610652 4.326330 5.529887 5.567506 38 H 3.982754 2.872309 4.854437 5.031121 4.184336 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335995 4.593898 7.095296 3.970987 5.093092 43 H 7.561440 8.276813 2.219176 8.915176 9.544868 44 H 5.474732 4.613434 7.991487 5.950043 5.147273 45 H 9.242331 9.483061 2.740982 10.614338 10.832015 46 H 7.264309 6.481468 2.664158 8.516879 7.845680 47 H 11.229209 11.091941 4.655976 12.595953 12.474313 48 H 9.686960 8.682648 4.627605 10.907012 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843994 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229364 7.989385 0.000000 26 C 8.942873 3.031959 11.056215 1.403336 9.161436 27 C 7.959527 3.767475 9.665119 1.403399 7.748938 28 C 9.986187 4.413396 12.144655 2.424900 9.992331 29 C 9.112812 4.950849 10.887345 2.425463 8.709992 30 C 10.065796 5.213669 12.071544 2.799734 9.789870 31 C 11.299258 6.618847 13.330882 4.228608 10.873233 32 H 4.795752 4.234697 4.850844 5.688860 5.923273 33 H 3.249441 3.771211 6.102926 4.611354 3.889070 34 H 2.646912 4.481987 5.145503 5.960032 4.132204 35 H 6.301968 4.868509 5.727064 4.860591 6.450388 36 H 5.962368 5.803519 4.328065 6.373986 6.413525 37 H 6.875245 4.699519 5.950574 5.373749 7.496201 38 H 3.673775 5.579379 5.080088 5.528063 3.133725 39 H 4.563263 7.204545 3.375758 7.307363 4.117124 40 H 4.626099 8.524113 2.163803 9.959935 5.921003 41 H 5.528895 9.387551 2.146254 9.745199 5.216017 42 H 1.080780 6.910113 4.801635 8.229426 3.148696 43 H 7.575065 1.081149 9.802909 2.946119 8.440434 44 H 3.133947 8.478231 5.777513 8.570691 1.081153 45 H 9.127143 2.741353 11.320251 2.164144 9.570475 46 H 7.298179 4.026468 8.742686 2.147550 6.977937 47 H 10.871472 5.079610 13.145597 3.409910 10.937036 48 H 9.411527 5.892237 11.021964 3.410703 8.778466 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510307 8.385451 33 H 5.716860 4.881118 6.806504 6.118977 6.982067 34 H 7.005537 6.401259 8.222841 7.712952 8.537671 35 H 6.182628 4.658061 7.120292 5.838395 6.975642 36 H 7.659270 6.337915 8.712955 7.571485 8.677681 37 H 6.512113 5.578487 7.609183 6.822896 7.747795 38 H 6.868410 5.147550 7.712169 6.221504 7.433769 39 H 8.701836 6.876630 9.572262 7.940955 9.237193 40 H 11.144828 10.183097 12.369354 11.506575 12.538429 41 H 11.132195 9.361911 12.046649 10.424372 11.727799 42 H 9.263509 8.506271 10.389196 9.717862 10.598489 43 H 2.930092 4.310240 4.261863 5.311680 5.293928 44 H 9.745322 8.179751 10.467787 9.021892 10.139069 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295757 3.306841 0.000000 34 H 9.899847 2.580934 1.778833 0.000000 35 H 8.215299 3.061753 4.278841 4.722917 0.000000 36 H 9.952646 2.503040 4.740265 4.524236 1.775893 37 H 9.054289 2.485512 4.903848 4.855916 1.774415 38 H 8.597617 4.033056 2.560414 3.472966 3.480695 39 H 10.376851 4.299987 4.507260 4.624585 3.483937 40 H 13.887839 4.520671 6.126478 4.665776 6.465096 41 H 12.858147 5.798297 6.571791 6.165764 5.526663 42 H 11.880034 4.722942 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587995 5.247687 5.931135 44 H 11.127750 6.856604 4.778547 5.183768 7.046710 45 H 4.583596 6.844418 5.935929 7.032773 6.641449 46 H 4.599187 5.558223 4.377717 5.886536 3.815905 47 H 2.672600 8.958689 7.704858 9.070998 8.136020 48 H 2.673289 8.038524 6.602055 8.237487 6.064649 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115730 4.659058 2.402311 0.000000 40 H 4.978538 6.192728 6.007490 4.954014 0.000000 41 H 4.495362 6.265503 4.738743 2.502602 4.302423 42 H 6.196421 7.013972 4.498289 5.230507 4.220466 43 H 6.849893 5.676919 6.556545 8.259593 9.368173 44 H 7.089122 8.242357 3.652965 4.475310 6.711783 45 H 7.968151 6.712030 7.407135 9.221835 11.202933 46 H 5.510575 4.979393 4.222092 5.847599 9.407374 47 H 9.698070 8.517399 8.749450 10.635289 13.285135 48 H 7.819045 7.243674 6.302716 7.904243 11.831322 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430401 7.574256 0.000000 44 H 5.422341 4.165623 9.274280 0.000000 45 H 11.588951 9.326905 2.285507 10.236690 0.000000 46 H 8.331786 7.907915 4.774906 7.380378 4.298009 47 H 13.104229 11.229857 4.720162 11.421566 2.460729 48 H 10.349791 10.106274 6.331247 8.969463 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572891695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029924744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3361 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2813 2472. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000925 -0.000001425 -0.000001071 2 9 0.000000613 -0.000000854 0.000000764 3 9 -0.000000489 0.000000917 0.000001967 4 8 -0.000000329 0.000000601 0.000000579 5 7 0.000000288 -0.000000487 0.000002037 6 7 0.000000004 -0.000000183 -0.000001139 7 7 0.000000051 0.000000249 0.000002063 8 7 0.000000407 -0.000000431 0.000003280 9 7 -0.000000572 0.000000677 -0.000002451 10 6 -0.000000140 0.000000068 0.000000321 11 6 -0.000000034 -0.000000122 -0.000000517 12 6 0.000000399 -0.000000605 0.000000938 13 6 -0.000000280 0.000000280 0.000000866 14 6 -0.000000344 0.000000498 -0.000001072 15 6 0.000000378 -0.000000468 -0.000000882 16 6 0.000000188 -0.000000110 0.000000706 17 6 -0.000000477 0.000000958 0.000001291 18 6 0.000000254 -0.000000699 -0.000001472 19 6 0.000000221 0.000000004 0.000001524 20 6 -0.000000632 0.000001255 0.000001395 21 6 0.000000432 -0.000000464 0.000002262 22 6 0.000000784 -0.000001308 -0.000001359 23 6 -0.000000617 0.000000676 0.000001584 24 6 0.000000216 -0.000000356 -0.000001577 25 6 -0.000000227 0.000000386 0.000002774 26 6 0.000000508 -0.000000748 -0.000002020 27 6 -0.000000248 0.000000331 -0.000001564 28 6 0.000000258 -0.000000448 -0.000002380 29 6 -0.000000357 0.000000584 -0.000001607 30 6 -0.000000171 0.000000204 -0.000002087 31 6 -0.000000562 0.000000411 -0.000002206 32 1 0.000000356 -0.000000535 -0.000000508 33 1 0.000000465 -0.000000626 0.000000691 34 1 0.000000749 -0.000000960 0.000000806 35 1 -0.000000626 0.000000825 -0.000001033 36 1 -0.000000476 0.000000731 -0.000000727 37 1 -0.000000272 0.000000297 -0.000001650 38 1 -0.000000448 0.000000689 0.000000947 39 1 -0.000000905 0.000001369 0.000000963 40 1 0.000000259 -0.000000363 0.000001419 41 1 -0.000001110 0.000001751 0.000001628 42 1 0.000000911 -0.000001078 0.000002279 43 1 0.000001086 -0.000001789 -0.000001646 44 1 -0.000000267 0.000000658 0.000003274 45 1 0.000000761 -0.000001261 -0.000002285 46 1 -0.000000495 0.000000611 -0.000001045 47 1 0.000000391 -0.000000808 -0.000002646 48 1 -0.000000829 0.000001097 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001112 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 0.000000055 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= -6.82D-12 DEPred=-1.46D-11 R= 4.67D-01 Trust test= 4.67D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00121 0.00242 0.00356 0.00399 0.00591 Eigenvalues --- 0.00731 0.01019 0.01307 0.01443 0.01517 Eigenvalues --- 0.01814 0.01900 0.01917 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02155 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02203 0.02212 0.02222 Eigenvalues --- 0.02244 0.02248 0.02257 0.02270 0.02394 Eigenvalues --- 0.02466 0.02499 0.02513 0.02793 0.04047 Eigenvalues --- 0.04859 0.05124 0.05220 0.05611 0.05652 Eigenvalues --- 0.05688 0.05787 0.06191 0.06664 0.06856 Eigenvalues --- 0.07866 0.08050 0.08455 0.09165 0.12695 Eigenvalues --- 0.14244 0.15234 0.15578 0.15957 0.15994 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16057 0.16091 0.16291 0.16464 0.17184 Eigenvalues --- 0.17457 0.19743 0.20643 0.21841 0.22158 Eigenvalues --- 0.22657 0.22764 0.23216 0.23867 0.24037 Eigenvalues --- 0.24528 0.24687 0.24925 0.24981 0.25023 Eigenvalues --- 0.25252 0.25582 0.25877 0.26621 0.27403 Eigenvalues --- 0.28196 0.28865 0.29842 0.31414 0.32176 Eigenvalues --- 0.32748 0.33773 0.34212 0.34360 0.34452 Eigenvalues --- 0.34453 0.34623 0.34890 0.35138 0.35341 Eigenvalues --- 0.35361 0.35417 0.35466 0.35519 0.35560 Eigenvalues --- 0.35717 0.35899 0.35965 0.36052 0.36465 Eigenvalues --- 0.37001 0.41230 0.41698 0.42339 0.42786 Eigenvalues --- 0.43594 0.44758 0.45035 0.45367 0.46127 Eigenvalues --- 0.46531 0.46731 0.47366 0.47483 0.47653 Eigenvalues --- 0.48919 0.49342 0.49706 0.50202 0.52367 Eigenvalues --- 0.52882 0.53843 0.55247 0.56788 0.60717 Eigenvalues --- 0.63761 0.66710 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.93822245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35923 0.64077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 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D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 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 0.000029 0.000004 NO Predicted change in Energy=-2.901337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645132 2.625602 2 9 0 -3.560383 -0.997029 1.758464 3 9 0 -6.956537 -0.901355 -1.468946 4 8 0 -0.770052 0.266336 -1.211782 5 7 0 -2.127419 1.985369 0.758444 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847160 2.694288 -0.356566 8 7 0 -3.715134 3.485897 0.629595 9 7 0 8.604804 0.948087 -1.738063 10 6 0 -1.495740 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300827 12 6 0 -1.371152 0.792302 1.060042 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802827 -2.540057 -0.894125 15 6 0 0.486436 -1.413596 0.912337 16 6 0 -3.933701 -0.792079 0.472929 17 6 0 -3.419119 -0.217999 -1.772634 18 6 0 2.652042 -0.969274 1.079840 19 6 0 -5.274920 -0.960551 0.168009 20 6 0 -4.754761 -0.376489 -2.130782 21 6 0 -3.248279 2.459371 1.322254 22 6 0 2.407036 -1.242426 2.403199 23 6 0 -5.662749 -0.745292 -1.148042 24 6 0 3.938457 -0.572861 0.494677 25 6 0 -2.827855 3.582712 -0.387815 26 6 0 5.135989 -0.650112 1.222206 27 6 0 3.975505 -0.100872 -0.826453 28 6 0 6.337636 -0.258589 0.653767 29 6 0 5.172015 0.291834 -1.406247 30 6 0 6.360800 0.216230 -0.666400 31 6 0 7.597642 0.619465 -1.257422 32 1 0 -1.535685 -2.012695 1.063685 33 1 0 -0.318986 1.059882 1.182464 34 1 0 -1.749381 0.384426 1.996082 35 1 0 -0.130768 -2.138345 -1.653804 36 1 0 -1.793455 -2.675387 -1.336232 37 1 0 -0.427950 -3.516440 -0.576267 38 1 0 -0.979131 1.217324 -1.286371 39 1 0 -2.686997 0.064210 -2.521123 40 1 0 -5.989051 -1.246859 0.931381 41 1 0 -5.092929 -0.218760 -3.149161 42 1 0 -3.672766 2.036714 2.221841 43 1 0 3.089897 -1.218572 3.241062 44 1 0 -2.894430 4.325753 -1.170343 45 1 0 5.135244 -1.030742 2.238685 46 1 0 3.048582 -0.045154 -1.387242 47 1 0 7.260729 -0.322556 1.220859 48 1 0 5.194288 0.658953 -2.427380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998581 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329830 8.685254 3.058429 4.811630 7 N 5.874074 4.586318 6.346005 2.790431 1.350688 8 N 7.092963 4.625464 5.844532 4.736006 2.188384 9 N 9.346485 12.806286 15.673168 9.414334 11.067480 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594502 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423248 2.826810 14 C 3.952461 4.125685 6.394053 2.824504 4.996500 15 C 1.749860 4.155262 7.831395 2.985434 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230560 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249443 9.941113 4.299883 5.628185 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563871 21 C 5.881046 3.497770 5.730311 4.168015 1.341226 22 C 1.713114 6.007162 10.138360 5.043644 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616408 11.075406 5.078022 6.588548 25 C 7.018627 5.110493 6.190454 3.988963 2.087109 26 C 4.704941 8.719795 12.390909 6.453333 7.740668 27 C 4.966003 8.017138 10.980124 4.775315 6.641535 28 C 6.079131 9.986813 13.477912 7.367161 8.758052 29 C 6.285010 9.377171 12.187264 5.945303 7.799724 30 C 6.760638 10.285030 13.388224 7.151853 8.786916 31 C 8.185520 11.670910 14.634950 8.375266 10.025279 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249179 3.881922 7.411715 2.562341 2.075271 34 H 3.285815 2.290111 6.385462 3.356103 2.058563 35 H 4.398231 4.970758 6.939412 2.527164 5.177893 36 H 4.823027 3.939043 5.460972 3.117142 5.120727 37 H 3.893264 4.648714 7.089287 3.851014 5.910969 38 H 5.148865 4.564782 6.344408 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761934 5.377900 42 H 5.774122 3.070984 5.747810 4.832158 2.128911 43 H 2.450278 6.817140 11.100254 6.077169 6.606741 44 H 7.961940 6.111743 6.626653 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961369 8.002145 46 H 4.890286 7.381053 10.042020 3.835333 5.959696 47 H 6.784024 10.855431 14.481046 8.411776 9.678722 48 H 7.108609 9.844177 12.288031 6.099605 8.094211 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976988 2.255768 0.000000 9 N 7.602104 10.686501 12.799499 0.000000 10 C 3.187329 2.945738 4.381778 10.297831 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560166 2.418867 3.596525 10.362112 1.549720 13 C 4.629039 3.311613 4.122958 11.725941 1.531752 14 C 3.005537 5.364511 6.864065 10.068908 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146863 4.286420 12.850322 2.570504 17 C 5.439021 3.599683 4.424610 12.080384 2.544383 18 C 1.375573 5.977271 7.784100 6.859462 4.378855 19 C 6.829909 5.038112 4.734649 14.139404 3.860907 20 C 6.781399 4.586029 4.859890 13.430812 3.839489 21 C 6.055177 2.199263 1.323437 12.334711 3.505948 22 C 2.314530 6.419673 7.936225 7.769217 4.751673 23 C 7.359309 5.197678 4.985594 14.379803 4.327128 24 C 2.448262 6.698674 8.664247 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809747 4.038820 26 C 3.733891 7.902019 9.787755 4.832195 6.777294 27 C 2.826344 6.475889 8.609932 4.833400 5.519631 28 C 4.869045 8.759632 10.727533 3.509554 7.870323 29 C 4.210434 7.492825 9.660647 3.510671 6.812402 30 C 5.062384 8.579474 10.672149 2.592225 7.888489 31 C 6.457101 9.711885 11.821851 1.163351 9.204207 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984708 2.715734 4.210111 9.390208 2.164436 34 H 4.006462 3.298482 3.917984 11.021375 2.202750 35 H 2.762021 5.289913 7.049376 9.265170 2.817257 36 H 4.038943 5.458575 6.746758 11.018839 2.762237 37 H 3.254812 6.374604 7.828947 10.142605 3.496949 38 H 3.747765 1.949213 4.037705 9.598351 1.929526 39 H 5.196232 3.508268 4.763615 11.353378 2.707017 40 H 7.574470 5.860607 5.259349 14.997478 4.724718 41 H 7.517730 5.178750 5.468254 13.819574 4.711136 42 H 6.390446 3.226984 2.153410 12.946222 3.905677 43 H 3.358200 7.254511 8.675266 7.739528 5.764974 44 H 7.139376 2.102542 2.149113 11.998472 4.873259 45 H 4.092925 8.328574 10.065704 5.636323 7.080232 46 H 2.449507 5.703957 7.892009 5.655193 4.724455 47 H 5.836264 9.723335 11.632862 3.489454 8.857166 48 H 4.844463 7.616616 9.834353 3.491472 7.135332 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826877 20 C 4.736304 4.795439 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395925 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511375 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004747 6.468801 6.134983 26 C 6.153052 6.667064 8.284595 6.581815 4.721999 27 C 5.197016 5.739631 6.963624 5.365320 4.113422 28 C 7.342568 7.790690 9.377595 7.654233 5.969711 29 C 6.558456 7.010427 8.228379 6.631788 5.498997 30 C 7.519751 7.943270 9.356032 7.678966 6.297372 31 C 8.893008 9.264976 10.649476 8.982340 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738430 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648164 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965363 2.862824 3.707338 6.236395 5.560431 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419689 4.447501 4.797092 7.182649 6.979107 45 H 6.339441 6.859000 8.567870 6.881367 4.849453 46 H 4.541333 5.120994 6.101642 4.615307 3.704765 47 H 8.284756 8.705064 10.370767 8.626204 6.868522 48 H 7.023324 7.435382 8.466951 6.967778 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429735 4.095831 6.828482 4.139496 4.715406 22 C 6.643320 7.240933 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707175 1.467795 9.227314 9.083150 25 C 4.593754 4.088119 7.273504 5.190213 4.735628 26 C 9.101695 9.074451 2.508411 10.468750 10.447217 27 C 8.044980 7.455833 2.477827 9.343360 8.831465 28 C 10.286772 10.054021 3.777593 11.643890 11.437171 29 C 9.360568 8.614043 3.757830 10.638853 9.975594 30 C 10.406321 9.851859 4.267277 11.724804 11.227262 31 C 11.745571 11.060551 5.696124 13.047266 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821228 33 H 4.123029 4.469498 3.599308 5.447252 5.719865 34 H 2.911256 4.165833 4.695160 4.192880 5.161619 35 H 4.560453 3.809869 4.072293 5.582876 4.971213 36 H 3.376472 2.978588 5.339538 4.162211 3.832176 37 H 4.562154 4.610650 4.326327 5.529885 5.567504 38 H 3.982752 2.872306 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335993 4.593898 7.095303 3.970986 5.093093 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474726 4.613429 7.991495 5.950036 5.147266 45 H 9.242327 9.483056 2.740983 10.614336 10.832012 46 H 7.264324 6.481478 2.664157 8.516891 7.845686 47 H 11.229208 11.091937 4.655977 12.595952 12.474309 48 H 9.686974 8.682656 4.627605 10.907023 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711888 8.830621 0.000000 24 C 7.844009 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229358 7.989402 0.000000 26 C 8.942866 3.031958 11.056214 1.403336 9.161429 27 C 7.959576 3.767478 9.665125 1.403399 7.748994 28 C 9.986188 4.413396 12.144654 2.424900 9.992333 29 C 9.112864 4.950852 10.887350 2.425464 8.710052 30 C 10.065825 5.213671 12.071546 2.799734 9.789902 31 C 11.299291 6.618849 13.330884 4.228608 10.873271 32 H 4.795749 4.234698 4.850845 5.688860 5.923271 33 H 3.249441 3.771208 6.102926 4.611368 3.889071 34 H 2.646911 4.481985 5.145505 5.960043 4.132204 35 H 6.301968 4.868511 5.727059 4.860586 6.450388 36 H 5.962365 5.803520 4.328061 6.373982 6.413523 37 H 6.875243 4.699522 5.950572 5.373741 7.496200 38 H 3.673777 5.579375 5.080085 5.528071 3.133726 39 H 4.563264 7.204541 3.375758 7.307362 4.117122 40 H 4.626095 8.524116 2.163803 9.959940 5.920996 41 H 5.528894 9.387549 2.146254 9.745197 5.216012 42 H 1.080780 6.910111 4.801635 8.229440 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440430 44 H 3.133947 8.478228 5.777506 8.570709 1.081153 45 H 9.127113 2.741349 11.320249 2.164144 9.570444 46 H 7.298251 4.026473 8.742693 2.147550 6.978021 47 H 10.871460 5.079608 13.145595 3.409910 10.937023 48 H 9.411599 5.892241 11.021971 3.410703 8.778551 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510304 8.385451 33 H 5.716854 4.881163 6.806505 6.119021 6.982090 34 H 7.005532 6.401292 8.222842 7.712985 8.537689 35 H 6.182637 4.658035 7.120296 5.838369 6.975632 36 H 7.659278 6.337894 8.712958 7.571464 8.677672 37 H 6.512125 5.578451 7.609188 6.822861 7.747779 38 H 6.868404 5.147581 7.712168 6.221535 7.433784 39 H 8.701832 6.876634 9.572258 7.940958 9.237193 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132191 9.361911 12.046646 10.424372 11.727797 42 H 9.263502 8.506316 10.389197 9.717910 10.598516 43 H 2.930089 4.310247 4.261863 5.311688 5.293933 44 H 9.745315 8.179809 10.467790 9.021956 10.139104 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295782 3.306841 0.000000 34 H 9.899867 2.580933 1.778833 0.000000 35 H 8.215287 3.061753 4.278844 4.722918 0.000000 36 H 9.952635 2.503039 4.740266 4.524236 1.775893 37 H 9.054270 2.485512 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483934 40 H 13.887845 4.520672 6.126479 4.665778 6.465093 41 H 12.858145 5.798298 6.571791 6.165767 5.526658 42 H 11.880065 4.722939 3.644495 2.545669 6.708017 43 H 6.628310 5.173742 4.587991 5.247684 5.931136 44 H 11.127791 6.856602 4.778548 5.183768 7.046710 45 H 4.583595 6.844425 5.935902 7.032753 6.641471 46 H 4.599186 5.558216 4.377786 5.886584 3.815858 47 H 2.672599 8.958692 7.704848 9.070990 8.136031 48 H 2.673289 8.038519 6.602114 8.237531 6.064612 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659057 2.402309 0.000000 40 H 4.978533 6.192726 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738740 2.502602 4.302423 42 H 6.196417 7.013969 4.498290 5.230508 4.220464 43 H 6.849894 5.676922 6.556541 8.259588 9.368176 44 H 7.089120 8.242356 3.652966 4.475308 6.711775 45 H 7.968171 6.712062 7.407118 9.221829 11.202932 46 H 5.510539 4.979336 4.222144 5.847607 9.407387 47 H 9.698080 8.517414 8.749441 10.635283 13.285135 48 H 7.819014 7.243624 6.302760 7.904249 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430399 7.574253 0.000000 44 H 5.422335 4.165623 9.274276 0.000000 45 H 11.588948 9.326875 2.285494 10.236658 0.000000 46 H 8.331789 7.907981 4.774915 7.380465 4.298010 47 H 13.104225 11.229845 4.720159 11.421553 2.460728 48 H 10.349791 10.106340 6.331256 8.969555 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570246311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027279321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1300 817. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000864 -0.000001406 -0.000001132 2 9 0.000000600 -0.000000844 0.000000722 3 9 -0.000000484 0.000000920 0.000001970 4 8 -0.000000396 0.000000653 0.000000402 5 7 0.000000462 -0.000000370 0.000001630 6 7 0.000000126 -0.000000174 -0.000001043 7 7 -0.000000149 0.000000239 0.000002141 8 7 0.000000261 -0.000000107 0.000003031 9 7 -0.000000499 0.000000717 -0.000002489 10 6 0.000000026 0.000000100 0.000000453 11 6 0.000000120 -0.000000145 -0.000000480 12 6 0.000000377 -0.000000506 0.000000925 13 6 -0.000000097 0.000000304 0.000000857 14 6 -0.000000353 0.000000464 -0.000001011 15 6 0.000000208 -0.000000523 -0.000000850 16 6 0.000000106 -0.000000206 0.000001107 17 6 -0.000000690 0.000001001 0.000000968 18 6 0.000000448 -0.000000637 -0.000001353 19 6 0.000000001 0.000000030 0.000001289 20 6 -0.000000784 0.000001191 0.000001504 21 6 0.000000536 -0.000000674 0.000002473 22 6 0.000000826 -0.000001301 -0.000001540 23 6 -0.000000365 0.000000730 0.000001565 24 6 0.000000102 -0.000000371 -0.000001664 25 6 0.000000037 0.000000152 0.000002884 26 6 0.000000405 -0.000000778 -0.000002109 27 6 -0.000000255 0.000000325 -0.000001369 28 6 0.000000251 -0.000000495 -0.000002348 29 6 -0.000000466 0.000000599 -0.000001578 30 6 -0.000000164 0.000000201 -0.000002081 31 6 -0.000000563 0.000000410 -0.000002207 32 1 0.000000314 -0.000000531 -0.000000491 33 1 0.000000431 -0.000000635 0.000000682 34 1 0.000000700 -0.000001029 0.000000844 35 1 -0.000000605 0.000000857 -0.000001055 36 1 -0.000000533 0.000000722 -0.000000759 37 1 -0.000000271 0.000000294 -0.000001661 38 1 -0.000000408 0.000000671 0.000001005 39 1 -0.000000840 0.000001364 0.000000984 40 1 0.000000313 -0.000000356 0.000001451 41 1 -0.000001067 0.000001743 0.000001693 42 1 0.000000782 -0.000001118 0.000002434 43 1 0.000001099 -0.000001774 -0.000001684 44 1 -0.000000304 0.000000657 0.000003296 45 1 0.000000764 -0.000001320 -0.000002283 46 1 -0.000000462 0.000000652 -0.000001049 47 1 0.000000413 -0.000000837 -0.000002658 48 1 -0.000000821 0.000001142 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001111 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 0.000000031 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= 2.36D-11 DEPred=-2.90D-11 R=-8.15D-01 Trust test=-8.15D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00157 0.00264 0.00349 0.00379 0.00582 Eigenvalues --- 0.00734 0.01008 0.01221 0.01433 0.01517 Eigenvalues --- 0.01815 0.01901 0.01908 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02156 0.02166 0.02171 Eigenvalues --- 0.02182 0.02197 0.02203 0.02213 0.02222 Eigenvalues --- 0.02244 0.02246 0.02258 0.02269 0.02383 Eigenvalues --- 0.02448 0.02510 0.02511 0.02789 0.04043 Eigenvalues --- 0.04858 0.05114 0.05213 0.05586 0.05651 Eigenvalues --- 0.05688 0.05780 0.06132 0.06643 0.06859 Eigenvalues --- 0.07806 0.08036 0.08449 0.09161 0.12689 Eigenvalues --- 0.14068 0.15132 0.15607 0.15951 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16059 0.16091 0.16281 0.16459 0.17177 Eigenvalues --- 0.17390 0.19753 0.20698 0.21644 0.22146 Eigenvalues --- 0.22606 0.22735 0.23213 0.23855 0.23993 Eigenvalues --- 0.24509 0.24701 0.24926 0.24976 0.25012 Eigenvalues --- 0.25267 0.25583 0.25876 0.26571 0.27396 Eigenvalues --- 0.28190 0.28840 0.29831 0.31411 0.32112 Eigenvalues --- 0.32739 0.33644 0.34203 0.34400 0.34444 Eigenvalues --- 0.34455 0.34621 0.34889 0.35173 0.35341 Eigenvalues --- 0.35363 0.35397 0.35467 0.35521 0.35557 Eigenvalues --- 0.35750 0.35904 0.35965 0.36055 0.36463 Eigenvalues --- 0.37036 0.41125 0.41715 0.42327 0.42770 Eigenvalues --- 0.43745 0.44729 0.45001 0.45346 0.45951 Eigenvalues --- 0.46451 0.46541 0.47109 0.47464 0.47627 Eigenvalues --- 0.48813 0.49323 0.49564 0.50067 0.52372 Eigenvalues --- 0.52838 0.53805 0.55143 0.56836 0.60598 Eigenvalues --- 0.63598 0.66668 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.40679030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68328 0.31672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 -0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 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1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12132 0.00000 -0.00000 0.00000 0.00000 2.12132 A38 2.17817 0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 0.00000 2.08187 A40 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 -0.00000 0.00000 -0.00000 2.20713 A48 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A51 2.06672 0.00000 -0.00000 0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 -0.00000 0.00000 0.00000 -3.13605 D81 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D82 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D83 3.13563 -0.00000 0.00000 -0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 -0.00000 0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 -0.00000 0.00000 0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12984 -0.00000 -0.00000 0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 -0.00000 0.00000 0.00084 D89 -2.96348 0.00000 0.00001 -0.00000 0.00001 -2.96347 D90 0.18046 0.00000 0.00001 -0.00000 0.00001 0.18047 D91 0.19365 0.00000 0.00001 0.00000 0.00001 0.19366 D92 -2.94560 0.00000 0.00001 0.00000 0.00001 -2.94559 D93 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D94 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 0.00000 3.13981 D97 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 -0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 -0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 -0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 -0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 -0.00000 0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 -0.00000 0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-4.588518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645137 2.625602 2 9 0 -3.560382 -0.997025 1.758466 3 9 0 -6.956539 -0.901355 -1.468940 4 8 0 -0.770052 0.266331 -1.211785 5 7 0 -2.127416 1.985370 0.758438 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847155 2.694286 -0.356574 8 7 0 -3.715129 3.485900 0.629586 9 7 0 8.604801 0.948098 -1.738059 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874991 -1.587787 0.300829 12 6 0 -1.371150 0.792302 1.060039 13 6 0 -2.971508 -0.418699 -0.465823 14 6 0 -0.802829 -2.540061 -0.894121 15 6 0 0.486435 -1.413598 0.912338 16 6 0 -3.933701 -0.792077 0.472932 17 6 0 -3.419120 -0.218002 -1.772634 18 6 0 2.652042 -0.969276 1.079840 19 6 0 -5.274920 -0.960549 0.168013 20 6 0 -4.754762 -0.376492 -2.130780 21 6 0 -3.248274 2.459375 1.322248 22 6 0 2.407036 -1.242429 2.403199 23 6 0 -5.662750 -0.745292 -1.148038 24 6 0 3.938455 -0.572861 0.494677 25 6 0 -2.827850 3.582711 -0.387824 26 6 0 5.135990 -0.650126 1.222201 27 6 0 3.975501 -0.100856 -0.826446 28 6 0 6.337637 -0.258601 0.653763 29 6 0 5.172010 0.291853 -1.406240 30 6 0 6.360797 0.216236 -0.666397 31 6 0 7.597638 0.619474 -1.257418 32 1 0 -1.535687 -2.012695 1.063688 33 1 0 -0.318983 1.059881 1.182460 34 1 0 -1.749379 0.384428 1.996080 35 1 0 -0.130769 -2.138351 -1.653802 36 1 0 -1.793457 -2.675390 -1.336228 37 1 0 -0.427953 -3.516444 -0.576262 38 1 0 -0.979130 1.217319 -1.286375 39 1 0 -2.686998 0.064204 -2.521123 40 1 0 -5.989051 -1.246854 0.931386 41 1 0 -5.092932 -0.218765 -3.149159 42 1 0 -3.672761 2.036720 2.221836 43 1 0 3.089897 -1.218576 3.241062 44 1 0 -2.894424 4.325750 -1.170354 45 1 0 5.135247 -1.030770 2.238675 46 1 0 3.048576 -0.045127 -1.387231 47 1 0 7.260731 -0.322578 1.220851 48 1 0 5.194281 0.658986 -2.427368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550898 4.266662 6.300971 0.000000 5 N 4.998585 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058429 4.811627 7 N 5.874078 4.586318 6.346006 2.790431 1.350688 8 N 7.092967 4.625465 5.844532 4.736005 2.188384 9 N 9.346485 12.806282 15.673168 9.414331 11.067470 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594505 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952459 4.125686 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985434 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750762 3.595785 18 C 2.537307 6.249441 9.941112 4.299884 5.628183 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563871 21 C 5.881050 3.497770 5.730310 4.168015 1.341226 22 C 1.713114 6.007161 10.138359 5.043645 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616406 11.075405 5.078021 6.588543 25 C 7.018631 5.110494 6.190455 3.988962 2.087109 26 C 4.704941 8.719794 12.390909 6.453334 7.740671 27 C 4.966002 8.017133 10.980123 4.775310 6.641520 28 C 6.079131 9.986812 13.477912 7.367161 8.758052 29 C 6.285009 9.377166 12.187263 5.945298 7.799708 30 C 6.760638 10.285026 13.388223 7.151851 8.786908 31 C 8.185519 11.670906 14.634949 8.375264 10.025269 32 H 2.798283 2.369324 6.085632 3.310276 4.053127 33 H 3.249184 3.881921 7.411715 2.562342 2.075271 34 H 3.285818 2.290111 6.385462 3.356103 2.058563 35 H 4.398230 4.970759 6.939414 2.527164 5.177893 36 H 4.823026 3.939044 5.460973 3.117141 5.120727 37 H 3.893261 4.648714 7.089287 3.851014 5.910969 38 H 5.148868 4.564782 6.344409 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761935 5.377900 42 H 5.774126 3.070985 5.747809 4.832158 2.128911 43 H 2.450279 6.817139 11.100254 6.077171 6.606742 44 H 7.961944 6.111744 6.626654 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961372 8.002154 46 H 4.890285 7.381047 10.042018 3.835324 5.959673 47 H 6.784024 10.855431 14.481047 8.411778 9.678726 48 H 7.108608 9.844171 12.288029 6.099597 8.094189 6 7 8 9 10 6 N 0.000000 7 N 5.112155 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602104 10.686489 12.799486 0.000000 10 C 3.187327 2.945738 4.381777 10.297828 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560163 2.418867 3.596525 10.362104 1.549720 13 C 4.629038 3.311613 4.122958 11.725939 1.531752 14 C 3.005538 5.364510 6.864064 10.068911 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146864 4.286420 12.850319 2.570504 17 C 5.439020 3.599684 4.424610 12.080383 2.544383 18 C 1.375573 5.977269 7.784098 6.859462 4.378854 19 C 6.829908 5.038113 4.734649 14.139402 3.860908 20 C 6.781399 4.586029 4.859890 13.430811 3.839489 21 C 6.055173 2.199263 1.323437 12.334700 3.505948 22 C 2.314530 6.419674 7.936227 7.769216 4.751674 23 C 7.359309 5.197679 4.985595 14.379801 4.327128 24 C 2.448262 6.698669 8.664242 5.391957 5.478788 25 C 6.425593 1.323645 1.353426 11.809734 4.038820 26 C 3.733890 7.902022 9.787758 4.832195 6.777294 27 C 2.826345 6.475872 8.609914 4.833400 5.519626 28 C 4.869045 8.759631 10.727533 3.509554 7.870323 29 C 4.210435 7.492807 9.660629 3.510671 6.812397 30 C 5.062384 8.579465 10.672139 2.592225 7.888487 31 C 6.457100 9.711874 11.821839 1.163351 9.204204 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984704 2.715734 4.210111 9.390199 2.164436 34 H 4.006459 3.298482 3.917984 11.021368 2.202750 35 H 2.762022 5.289912 7.049376 9.265174 2.817257 36 H 4.038944 5.458574 6.746758 11.018843 2.762237 37 H 3.254815 6.374603 7.828947 10.142611 3.496949 38 H 3.747764 1.949213 4.037704 9.598345 1.929526 39 H 5.196232 3.508268 4.763614 11.353378 2.707017 40 H 7.574469 5.860608 5.259350 14.997475 4.724718 41 H 7.517730 5.178751 5.468253 13.819575 4.711136 42 H 6.390443 3.226984 2.153410 12.946211 3.905677 43 H 3.358199 7.254513 8.675268 7.739527 5.764975 44 H 7.139372 2.102542 2.149113 11.998458 4.873259 45 H 4.092923 8.328583 10.065715 5.636323 7.080234 46 H 2.449509 5.703931 7.891983 5.655193 4.724447 47 H 5.836263 9.723339 11.632867 3.489454 8.857167 48 H 4.844465 7.616591 9.834327 3.491472 7.135325 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391995 5.858031 4.277852 2.217055 19 C 4.446396 4.371226 2.449705 4.860308 5.826876 20 C 4.736304 4.795439 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399574 5.990564 5.395924 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511371 6.978103 5.317745 3.577391 25 C 5.569734 3.464775 4.004747 6.468801 6.134982 26 C 6.153051 6.667066 8.284595 6.581812 4.721998 27 C 5.197017 5.739619 6.963621 5.365328 4.113422 28 C 7.342568 7.790690 9.377595 7.654231 5.969710 29 C 6.558457 7.010415 8.228375 6.631795 5.498998 30 C 7.519751 7.943264 9.356030 7.678969 6.297372 31 C 8.893008 9.264968 10.649474 8.982343 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863491 4.219225 3.066963 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728799 39 H 3.738430 3.884110 2.130352 3.602698 4.903390 40 H 5.164053 5.049725 3.426894 5.648165 6.477661 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707337 6.236396 5.560431 43 H 4.949912 5.357372 7.149926 5.830899 3.498429 44 H 6.419688 4.447501 4.797093 7.182648 6.979106 45 H 6.339438 6.859006 8.567872 6.881360 4.849451 46 H 4.541335 5.120976 6.101636 4.615319 3.704767 47 H 8.284755 8.705066 10.370768 8.626200 6.868521 48 H 7.023326 7.435365 8.466946 6.967788 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095830 6.828480 4.139496 4.715405 22 C 6.643320 7.240934 1.373288 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707175 1.467795 9.227313 9.083150 25 C 4.593754 4.088119 7.273502 5.190214 4.735628 26 C 9.101695 9.074452 2.508411 10.468750 10.447217 27 C 8.044976 7.455831 2.477827 9.343357 8.831464 28 C 10.286772 10.054022 3.777593 11.643889 11.437172 29 C 9.360564 8.614042 3.757829 10.638850 9.975593 30 C 10.406318 9.851858 4.267277 11.724802 11.227262 31 C 11.745568 11.060551 5.696124 13.047264 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911256 4.165833 4.695158 4.192879 5.161619 35 H 4.560454 3.809871 4.072293 5.582877 4.971214 36 H 3.376473 2.978588 5.339538 4.162212 3.832177 37 H 4.562154 4.610651 4.326328 5.529885 5.567504 38 H 3.982753 2.872307 4.854439 5.031120 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335993 4.593898 7.095301 3.970985 5.093092 43 H 7.561440 8.276811 2.219177 8.915177 9.544866 44 H 5.474727 4.613429 7.991493 5.950037 5.147266 45 H 9.242329 9.483058 2.740983 10.614337 10.832013 46 H 7.264319 6.481474 2.664157 8.516887 7.845684 47 H 11.229208 11.091938 4.655976 12.595953 12.474310 48 H 9.686969 8.682653 4.627605 10.907019 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711888 8.830621 0.000000 24 C 7.844005 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229358 7.989397 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161432 27 C 7.959560 3.767477 9.665123 1.403399 7.748976 28 C 9.986188 4.413396 12.144654 2.424900 9.992333 29 C 9.112847 4.950851 10.887348 2.425464 8.710032 30 C 10.065815 5.213670 12.071545 2.799734 9.789892 31 C 11.299280 6.618848 13.330883 4.228607 10.873259 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771209 6.102926 4.611364 3.889071 34 H 2.646912 4.481986 5.145505 5.960039 4.132204 35 H 6.301968 4.868510 5.727061 4.860587 6.450387 36 H 5.962365 5.803519 4.328063 6.373983 6.413522 37 H 6.875243 4.699521 5.950572 5.373743 7.496200 38 H 3.673776 5.579376 5.080086 5.528068 3.133725 39 H 4.563263 7.204542 3.375758 7.307362 4.117122 40 H 4.626096 8.524115 2.163803 9.959938 5.920997 41 H 5.528894 9.387549 2.146254 9.745198 5.216012 42 H 1.080780 6.910112 4.801634 8.229436 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440432 44 H 3.133947 8.478230 5.777507 8.570704 1.081153 45 H 9.127123 2.741350 11.320250 2.164144 9.570455 46 H 7.298228 4.026471 8.742691 2.147550 6.977994 47 H 10.871464 5.079609 13.145595 3.409910 10.937028 48 H 9.411576 5.892240 11.021969 3.410703 8.778524 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716856 4.881148 6.806504 6.119006 6.982083 34 H 7.005533 6.401281 8.222841 7.712974 8.537683 35 H 6.182634 4.658043 7.120294 5.838377 6.975635 36 H 7.659275 6.337900 8.712957 7.571470 8.677675 37 H 6.512121 5.578463 7.609186 6.822872 7.747784 38 H 6.868406 5.147571 7.712169 6.221525 7.433779 39 H 8.701833 6.876632 9.572259 7.940957 9.237193 40 H 11.144829 10.183103 12.369355 11.506581 12.538433 41 H 11.132192 9.361911 12.046647 10.424372 11.727798 42 H 9.263505 8.506302 10.389197 9.717894 10.598507 43 H 2.930090 4.310245 4.261863 5.311685 5.293931 44 H 9.745318 8.179791 10.467790 9.021936 10.139093 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295774 3.306841 0.000000 34 H 9.899860 2.580934 1.778833 0.000000 35 H 8.215291 3.061753 4.278843 4.722918 0.000000 36 H 9.952638 2.503040 4.740265 4.524236 1.775893 37 H 9.054276 2.485512 4.903849 4.855916 1.774415 38 H 8.597628 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483936 40 H 13.887843 4.520672 6.126478 4.665777 6.465094 41 H 12.858145 5.798297 6.571791 6.165766 5.526659 42 H 11.880055 4.722939 3.644495 2.545670 6.708018 43 H 6.628309 5.173742 4.587993 5.247685 5.931136 44 H 11.127778 6.856602 4.778548 5.183768 7.046710 45 H 4.583595 6.844423 5.935911 7.032759 6.641464 46 H 4.599186 5.558218 4.377763 5.886568 3.815872 47 H 2.672599 8.958691 7.704851 9.070993 8.136027 48 H 2.673288 8.038520 6.602095 8.237517 6.064623 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115730 4.659057 2.402309 0.000000 40 H 4.978535 6.192726 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738741 2.502602 4.302423 42 H 6.196418 7.013969 4.498290 5.230508 4.220464 43 H 6.849893 5.676921 6.556543 8.259590 9.368175 44 H 7.089119 8.242356 3.652965 4.475307 6.711776 45 H 7.968165 6.712052 7.407124 9.221831 11.202933 46 H 5.510550 4.979354 4.222127 5.847604 9.407382 47 H 9.698077 8.517409 8.749444 10.635285 13.285135 48 H 7.819023 7.243640 6.302746 7.904247 11.831330 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422335 4.165623 9.274278 0.000000 45 H 11.588949 9.326885 2.285499 10.236669 0.000000 46 H 8.331788 7.907960 4.774912 7.380437 4.298010 47 H 13.104226 11.229849 4.720160 11.421558 2.460728 48 H 10.349791 10.106319 6.331253 8.969526 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571627872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028660839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000885 -0.000001375 -0.000001070 2 9 0.000000597 -0.000000849 0.000000753 3 9 -0.000000518 0.000000914 0.000001958 4 8 -0.000000410 0.000000623 0.000000450 5 7 0.000000291 -0.000000310 0.000001799 6 7 0.000000064 -0.000000179 -0.000001072 7 7 -0.000000083 0.000000188 0.000002063 8 7 0.000000279 -0.000000290 0.000003145 9 7 -0.000000605 0.000000677 -0.000002439 10 6 -0.000000046 0.000000081 0.000000410 11 6 0.000000073 -0.000000157 -0.000000516 12 6 0.000000399 -0.000000538 0.000000912 13 6 -0.000000162 0.000000298 0.000000828 14 6 -0.000000362 0.000000473 -0.000001019 15 6 0.000000326 -0.000000513 -0.000000902 16 6 0.000000169 -0.000000159 0.000000934 17 6 -0.000000588 0.000000987 0.000001116 18 6 0.000000352 -0.000000624 -0.000001394 19 6 0.000000037 0.000000019 0.000001342 20 6 -0.000000725 0.000001212 0.000001467 21 6 0.000000545 -0.000000644 0.000002442 22 6 0.000000810 -0.000001351 -0.000001462 23 6 -0.000000409 0.000000713 0.000001612 24 6 0.000000173 -0.000000364 -0.000001625 25 6 0.000000032 0.000000278 0.000002856 26 6 0.000000397 -0.000000776 -0.000002091 27 6 -0.000000288 0.000000317 -0.000001389 28 6 0.000000210 -0.000000523 -0.000002251 29 6 -0.000000521 0.000000594 -0.000001645 30 6 -0.000000248 0.000000171 -0.000002042 31 6 -0.000000267 0.000000510 -0.000002345 32 1 0.000000333 -0.000000533 -0.000000489 33 1 0.000000448 -0.000000624 0.000000689 34 1 0.000000710 -0.000001010 0.000000832 35 1 -0.000000613 0.000000851 -0.000001043 36 1 -0.000000514 0.000000722 -0.000000752 37 1 -0.000000270 0.000000292 -0.000001663 38 1 -0.000000413 0.000000679 0.000000995 39 1 -0.000000866 0.000001365 0.000000985 40 1 0.000000304 -0.000000359 0.000001445 41 1 -0.000001083 0.000001748 0.000001670 42 1 0.000000833 -0.000001083 0.000002344 43 1 0.000001098 -0.000001781 -0.000001678 44 1 -0.000000300 0.000000674 0.000003276 45 1 0.000000763 -0.000001294 -0.000002289 46 1 -0.000000469 0.000000634 -0.000001057 47 1 0.000000439 -0.000000816 -0.000002647 48 1 -0.000000807 0.000001130 -0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000014 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= -3.18D-11 DEPred=-4.59D-12 R= 6.94D+00 Trust test= 6.94D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00251 0.00352 0.00378 0.00588 Eigenvalues --- 0.00728 0.01017 0.01291 0.01442 0.01517 Eigenvalues --- 0.01815 0.01902 0.01920 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02182 0.02197 0.02203 0.02212 0.02222 Eigenvalues --- 0.02244 0.02245 0.02257 0.02269 0.02390 Eigenvalues --- 0.02464 0.02501 0.02513 0.02792 0.04042 Eigenvalues --- 0.04858 0.05099 0.05216 0.05603 0.05650 Eigenvalues --- 0.05688 0.05782 0.06158 0.06653 0.06848 Eigenvalues --- 0.07839 0.08033 0.08452 0.09166 0.12693 Eigenvalues --- 0.14238 0.15213 0.15585 0.15957 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16056 0.16090 0.16291 0.16464 0.17183 Eigenvalues --- 0.17442 0.19719 0.20694 0.21804 0.22146 Eigenvalues --- 0.22635 0.22749 0.23185 0.23873 0.24017 Eigenvalues --- 0.24505 0.24691 0.24925 0.24981 0.25025 Eigenvalues --- 0.25250 0.25589 0.25874 0.26571 0.27379 Eigenvalues --- 0.28213 0.28855 0.29836 0.31408 0.32159 Eigenvalues --- 0.32755 0.33738 0.34204 0.34386 0.34450 Eigenvalues --- 0.34455 0.34620 0.34885 0.35177 0.35341 Eigenvalues --- 0.35362 0.35402 0.35466 0.35519 0.35558 Eigenvalues --- 0.35741 0.35902 0.35973 0.36055 0.36466 Eigenvalues --- 0.36996 0.41243 0.41775 0.42326 0.42779 Eigenvalues --- 0.43603 0.44713 0.45038 0.45367 0.46057 Eigenvalues --- 0.46522 0.46685 0.47181 0.47465 0.47650 Eigenvalues --- 0.48888 0.49334 0.49642 0.50150 0.52355 Eigenvalues --- 0.52760 0.53829 0.55153 0.56814 0.60691 Eigenvalues --- 0.63674 0.66687 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.99967612D-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= 1.42390219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 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0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000013 0.000004 NO Predicted change in Energy=-1.173603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645129 2.625602 2 9 0 -3.560384 -0.997030 1.758463 3 9 0 -6.956536 -0.901356 -1.468949 4 8 0 -0.770052 0.266339 -1.211780 5 7 0 -2.127421 1.985369 0.758447 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847162 2.694289 -0.356562 8 7 0 -3.715139 3.485894 0.629598 9 7 0 8.604806 0.948081 -1.738066 10 6 0 -1.495740 -0.219741 -0.106951 11 6 0 -0.874990 -1.587784 0.300827 12 6 0 -1.371153 0.792302 1.060045 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802826 -2.540055 -0.894126 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419118 -0.217997 -1.772634 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960552 0.168007 20 6 0 -4.754759 -0.376488 -2.130783 21 6 0 -3.248282 2.459369 1.322256 22 6 0 2.407036 -1.242423 2.403199 23 6 0 -5.662748 -0.745292 -1.148044 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827858 3.582712 -0.387811 26 6 0 5.135989 -0.650107 1.222207 27 6 0 3.975507 -0.100879 -0.826456 28 6 0 6.337636 -0.258585 0.653768 29 6 0 5.172016 0.291826 -1.406251 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619460 -1.257424 32 1 0 -1.535685 -2.012695 1.063685 33 1 0 -0.318987 1.059883 1.182467 34 1 0 -1.749382 0.384425 1.996084 35 1 0 -0.130767 -2.138342 -1.653805 36 1 0 -1.793454 -2.675385 -1.336233 37 1 0 -0.427949 -3.516438 -0.576269 38 1 0 -0.979132 1.217326 -1.286368 39 1 0 -2.686995 0.064213 -2.521122 40 1 0 -5.989052 -1.246861 0.931378 41 1 0 -5.092927 -0.218758 -3.149162 42 1 0 -3.672769 2.036710 2.221843 43 1 0 3.089896 -1.218570 3.241062 44 1 0 -2.894434 4.325753 -1.170338 45 1 0 5.135243 -1.030730 2.238689 46 1 0 3.048584 -0.045165 -1.387246 47 1 0 7.260728 -0.322547 1.220861 48 1 0 5.194290 0.658940 -2.427386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266661 6.300971 0.000000 5 N 4.998579 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058429 4.811632 7 N 5.874072 4.586317 6.346004 2.790432 1.350688 8 N 7.092960 4.625461 5.844529 4.736005 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067486 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594499 2.912426 6.360879 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952462 4.125685 6.394052 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985433 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249444 9.941113 4.299882 5.628186 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563871 21 C 5.881044 3.497767 5.730309 4.168015 1.341226 22 C 1.713114 6.007163 10.138359 5.043642 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075405 5.078022 6.588550 25 C 7.018625 5.110491 6.190452 3.988963 2.087109 26 C 4.704941 8.719795 12.390908 6.453331 7.740668 27 C 4.966003 8.017140 10.980124 4.775317 6.641542 28 C 6.079132 9.986814 13.477911 7.367160 8.758053 29 C 6.285010 9.377173 12.187264 5.945304 7.799731 30 C 6.760639 10.285031 13.388224 7.151853 8.786920 31 C 8.185520 11.670912 14.634949 8.375267 10.025284 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249176 3.881922 7.411715 2.562341 2.075271 34 H 3.285812 2.290111 6.385463 3.356103 2.058563 35 H 4.398232 4.970758 6.939411 2.527165 5.177893 36 H 4.823028 3.939042 5.460971 3.117142 5.120726 37 H 3.893266 4.648714 7.089286 3.851014 5.910969 38 H 5.148863 4.564782 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330216 3.841814 40 H 6.966790 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600403 4.761935 5.377900 42 H 5.774120 3.070982 5.747808 4.832158 2.128911 43 H 2.450278 6.817141 11.100254 6.077167 6.606739 44 H 7.961938 6.111741 6.626651 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961367 8.002141 46 H 4.890286 7.381056 10.042020 3.835336 5.959706 47 H 6.784024 10.855432 14.481046 8.411774 9.678721 48 H 7.108609 9.844180 12.288031 6.099607 8.094220 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686507 12.799506 0.000000 10 C 3.187329 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362116 1.549720 13 C 4.629039 3.311612 4.122956 11.725942 1.531752 14 C 3.005536 5.364511 6.864063 10.068906 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286417 12.850323 2.570504 17 C 5.439020 3.599683 4.424609 12.080384 2.544383 18 C 1.375573 5.977272 7.784101 6.859462 4.378855 19 C 6.829909 5.038111 4.734646 14.139405 3.860907 20 C 6.781398 4.586028 4.859888 13.430811 3.839489 21 C 6.055178 2.199263 1.323437 12.334718 3.505947 22 C 2.314529 6.419672 7.936225 7.769217 4.751673 23 C 7.359309 5.197678 4.985592 14.379802 4.327128 24 C 2.448262 6.698676 8.664250 5.391958 5.478790 25 C 6.425599 1.323645 1.353426 11.809753 4.038820 26 C 3.733891 7.902018 9.787755 4.832195 6.777293 27 C 2.826343 6.475896 8.609939 4.833400 5.519633 28 C 4.869046 8.759632 10.727534 3.509554 7.870323 29 C 4.210434 7.492833 9.660656 3.510672 6.812404 30 C 5.062384 8.579478 10.672155 2.592225 7.888490 31 C 6.457100 9.711890 11.821858 1.163351 9.204208 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984710 2.715734 4.210112 9.390212 2.164436 34 H 4.006463 3.298482 3.917984 11.021378 2.202750 35 H 2.762021 5.289913 7.049375 9.265168 2.817257 36 H 4.038942 5.458575 6.746756 11.018838 2.762237 37 H 3.254811 6.374604 7.828946 10.142601 3.496949 38 H 3.747766 1.949214 4.037704 9.598353 1.929525 39 H 5.196232 3.508268 4.763614 11.353377 2.707017 40 H 7.574470 5.860606 5.259346 14.997479 4.724718 41 H 7.517729 5.178750 5.468252 13.819573 4.711136 42 H 6.390448 3.226984 2.153410 12.946228 3.905676 43 H 3.358200 7.254510 8.675265 7.739529 5.764973 44 H 7.139377 2.102542 2.149113 11.998479 4.873259 45 H 4.092926 8.328570 10.065700 5.636323 7.080230 46 H 2.449506 5.703968 7.892020 5.655193 4.724459 47 H 5.836264 9.723334 11.632861 3.489454 8.857165 48 H 4.844463 7.616627 9.834365 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606759 4.887931 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801591 2.524179 3.399573 5.990563 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511377 6.978105 5.317743 3.577391 25 C 5.569734 3.464775 4.004746 6.468801 6.134983 26 C 6.153052 6.667064 8.284595 6.581816 4.721999 27 C 5.197016 5.739637 6.963625 5.365317 4.113422 28 C 7.342569 7.790690 9.377595 7.654233 5.969711 29 C 6.558455 7.010432 8.228380 6.631784 5.498997 30 C 7.519751 7.943273 9.356033 7.678965 6.297372 31 C 8.893007 9.264979 10.649476 8.982338 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863493 4.219225 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164054 5.049725 3.426894 5.648164 6.477662 41 H 5.618510 5.708876 3.426470 5.373879 7.003763 42 H 4.965362 2.862824 3.707336 6.236394 5.560431 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419688 4.447502 4.797091 7.182649 6.979107 45 H 6.339441 6.858997 8.567869 6.881370 4.849454 46 H 4.541332 5.121002 6.101643 4.615301 3.704765 47 H 8.284757 8.705063 10.370767 8.626205 6.868522 48 H 7.023324 7.435388 8.466952 6.967773 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429733 4.095830 6.828483 4.139494 4.715404 22 C 6.643320 7.240932 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227314 9.083150 25 C 4.593752 4.088118 7.273505 5.190211 4.735627 26 C 9.101695 9.074450 2.508411 10.468751 10.447216 27 C 8.044982 7.455833 2.477827 9.343360 8.831465 28 C 10.286773 10.054020 3.777593 11.643890 11.437170 29 C 9.360569 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267277 11.724805 11.227261 31 C 11.745572 11.060551 5.696125 13.047266 12.423224 32 H 2.754883 3.848762 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599309 5.447252 5.719865 34 H 2.911257 4.165834 4.695161 4.192881 5.161620 35 H 4.560452 3.809868 4.072293 5.582875 4.971211 36 H 3.376471 2.978587 5.339538 4.162210 3.832175 37 H 4.562154 4.610650 4.326326 5.529885 5.567503 38 H 3.982752 2.872305 4.854440 5.031118 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335991 4.593897 7.095305 3.970983 5.093091 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474724 4.613428 7.991496 5.950034 5.147264 45 H 9.242327 9.483055 2.740983 10.614336 10.832011 46 H 7.264326 6.481478 2.664157 8.516893 7.845686 47 H 11.229208 11.091936 4.655977 12.595952 12.474308 48 H 9.686976 8.682656 4.627605 10.907024 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711886 8.830621 0.000000 24 C 7.844012 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229356 7.989405 0.000000 26 C 8.942866 3.031957 11.056214 1.403336 9.161429 27 C 7.959583 3.767478 9.665125 1.403399 7.749002 28 C 9.986190 4.413396 12.144654 2.424900 9.992334 29 C 9.112871 4.950853 10.887350 2.425464 8.710060 30 C 10.065830 5.213671 12.071546 2.799734 9.789908 31 C 11.299297 6.618850 13.330884 4.228608 10.873277 32 H 4.795748 4.234698 4.850845 5.688860 5.923270 33 H 3.249442 3.771207 6.102926 4.611371 3.889071 34 H 2.646911 4.481984 5.145506 5.960045 4.132204 35 H 6.301967 4.868511 5.727058 4.860586 6.450387 36 H 5.962364 5.803520 4.328060 6.373982 6.413522 37 H 6.875242 4.699523 5.950571 5.373739 7.496200 38 H 3.673776 5.579373 5.080084 5.528071 3.133726 39 H 4.563263 7.204540 3.375758 7.307361 4.117122 40 H 4.626093 8.524117 2.163803 9.959941 5.920994 41 H 5.528893 9.387548 2.146254 9.745196 5.216011 42 H 1.080780 6.910111 4.801633 8.229443 3.148696 43 H 7.575061 1.081149 9.802909 2.946121 8.440429 44 H 3.133947 8.478227 5.777504 8.570711 1.081153 45 H 9.127110 2.741348 11.320249 2.164144 9.570441 46 H 7.298261 4.026473 8.742694 2.147549 6.978032 47 H 10.871459 5.079608 13.145594 3.409910 10.937022 48 H 9.411609 5.892242 11.021971 3.410703 8.778563 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385450 33 H 5.716853 4.881169 6.806505 6.119027 6.982094 34 H 7.005531 6.401297 8.222842 7.712990 8.537692 35 H 6.182638 4.658031 7.120297 5.838366 6.975630 36 H 7.659279 6.337891 8.712959 7.571461 8.677671 37 H 6.512126 5.578446 7.609188 6.822855 7.747776 38 H 6.868403 5.147585 7.712168 6.221539 7.433786 39 H 8.701831 6.876633 9.572257 7.940958 9.237192 40 H 11.144830 10.183108 12.369357 11.506585 12.538436 41 H 11.132190 9.361910 12.046644 10.424371 11.727796 42 H 9.263502 8.506323 10.389199 9.717917 10.598521 43 H 2.930089 4.310248 4.261863 5.311689 5.293933 44 H 9.745314 8.179817 10.467791 9.021965 10.139109 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295786 3.306841 0.000000 34 H 9.899870 2.580933 1.778833 0.000000 35 H 8.215286 3.061753 4.278844 4.722918 0.000000 36 H 9.952634 2.503039 4.740266 4.524236 1.775893 37 H 9.054267 2.485513 4.903849 4.855916 1.774415 38 H 8.597636 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624588 3.483933 40 H 13.887846 4.520673 6.126479 4.665779 6.465092 41 H 12.858143 5.798298 6.571791 6.165767 5.526656 42 H 11.880070 4.722937 3.644495 2.545669 6.708016 43 H 6.628311 5.173742 4.587989 5.247683 5.931137 44 H 11.127797 6.856601 4.778549 5.183768 7.046710 45 H 4.583595 6.844426 5.935899 7.032750 6.641474 46 H 4.599187 5.558215 4.377795 5.886590 3.815851 47 H 2.672600 8.958693 7.704847 9.070990 8.136032 48 H 2.673289 8.038518 6.602122 8.237538 6.064606 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659056 2.402308 0.000000 40 H 4.978532 6.192725 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738739 2.502602 4.302423 42 H 6.196415 7.013967 4.498290 5.230508 4.220462 43 H 6.849894 5.676923 6.556539 8.259587 9.368177 44 H 7.089119 8.242356 3.652966 4.475307 6.711773 45 H 7.968174 6.712066 7.407116 9.221828 11.202933 46 H 5.510535 4.979328 4.222151 5.847607 9.407388 47 H 9.698081 8.517416 8.749440 10.635282 13.285135 48 H 7.819009 7.243617 6.302766 7.904249 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430398 7.574252 0.000000 44 H 5.422333 4.165623 9.274275 0.000000 45 H 11.588947 9.326872 2.285493 10.236654 0.000000 46 H 8.331788 7.907990 4.774916 7.380477 4.298010 47 H 13.104223 11.229845 4.720159 11.421552 2.460728 48 H 10.349790 10.106350 6.331257 8.969568 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570744740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027777654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2775 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 263 162. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000895 -0.000001462 -0.000001087 2 9 0.000000582 -0.000000846 0.000000731 3 9 -0.000000608 0.000000907 0.000001936 4 8 -0.000000402 0.000000647 0.000000383 5 7 0.000000055 -0.000000378 0.000001968 6 7 0.000000029 -0.000000218 -0.000001075 7 7 0.000000128 0.000000216 0.000001974 8 7 0.000000380 -0.000000355 0.000003252 9 7 -0.000000592 0.000000683 -0.000002445 10 6 -0.000000104 0.000000029 0.000000473 11 6 0.000000032 -0.000000123 -0.000000530 12 6 0.000000446 -0.000000557 0.000000892 13 6 -0.000000236 0.000000296 0.000000793 14 6 -0.000000364 0.000000473 -0.000001027 15 6 0.000000369 -0.000000437 -0.000000904 16 6 0.000000233 -0.000000134 0.000000873 17 6 -0.000000530 0.000000978 0.000001221 18 6 0.000000269 -0.000000665 -0.000001439 19 6 0.000000057 0.000000019 0.000001394 20 6 -0.000000710 0.000001214 0.000001436 21 6 0.000000596 -0.000000592 0.000002380 22 6 0.000000801 -0.000001307 -0.000001349 23 6 -0.000000357 0.000000719 0.000001636 24 6 0.000000246 -0.000000373 -0.000001620 25 6 -0.000000175 0.000000296 0.000002847 26 6 0.000000486 -0.000000772 -0.000002074 27 6 -0.000000303 0.000000351 -0.000001466 28 6 0.000000211 -0.000000505 -0.000002345 29 6 -0.000000379 0.000000617 -0.000001571 30 6 -0.000000194 0.000000197 -0.000002078 31 6 -0.000000458 0.000000451 -0.000002262 32 1 0.000000342 -0.000000538 -0.000000488 33 1 0.000000446 -0.000000605 0.000000694 34 1 0.000000710 -0.000001006 0.000000795 35 1 -0.000000617 0.000000846 -0.000001032 36 1 -0.000000497 0.000000726 -0.000000740 37 1 -0.000000269 0.000000293 -0.000001659 38 1 -0.000000381 0.000000685 0.000000997 39 1 -0.000000871 0.000001352 0.000000992 40 1 0.000000302 -0.000000358 0.000001448 41 1 -0.000001104 0.000001746 0.000001651 42 1 0.000000851 -0.000001039 0.000002276 43 1 0.000001118 -0.000001768 -0.000001690 44 1 -0.000000282 0.000000662 0.000003264 45 1 0.000000748 -0.000001329 -0.000002305 46 1 -0.000000488 0.000000656 -0.000001042 47 1 0.000000420 -0.000000843 -0.000002667 48 1 -0.000000830 0.000001150 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000038 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= 4.09D-11 DEPred=-1.17D-12 R=-3.49D+01 Trust test=-3.49D+01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00165 0.00269 0.00343 0.00382 0.00584 Eigenvalues --- 0.00732 0.01015 0.01258 0.01444 0.01517 Eigenvalues --- 0.01816 0.01902 0.01914 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02156 0.02166 0.02171 Eigenvalues --- 0.02182 0.02197 0.02203 0.02213 0.02222 Eigenvalues --- 0.02244 0.02245 0.02258 0.02269 0.02386 Eigenvalues --- 0.02462 0.02505 0.02514 0.02790 0.04041 Eigenvalues --- 0.04859 0.05094 0.05212 0.05590 0.05650 Eigenvalues --- 0.05689 0.05778 0.06131 0.06644 0.06861 Eigenvalues --- 0.07814 0.08025 0.08448 0.09164 0.12666 Eigenvalues --- 0.14098 0.15174 0.15565 0.15951 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16009 Eigenvalues --- 0.16059 0.16091 0.16286 0.16463 0.17191 Eigenvalues --- 0.17404 0.19698 0.20728 0.21751 0.22142 Eigenvalues --- 0.22626 0.22744 0.23176 0.23845 0.24012 Eigenvalues --- 0.24485 0.24690 0.24925 0.24980 0.25018 Eigenvalues --- 0.25249 0.25588 0.25873 0.26558 0.27383 Eigenvalues --- 0.28220 0.28841 0.29834 0.31398 0.32148 Eigenvalues --- 0.32743 0.33701 0.34213 0.34353 0.34447 Eigenvalues --- 0.34453 0.34617 0.34886 0.35136 0.35341 Eigenvalues --- 0.35361 0.35402 0.35466 0.35518 0.35558 Eigenvalues --- 0.35735 0.35900 0.35973 0.36050 0.36463 Eigenvalues --- 0.37020 0.41211 0.41739 0.42329 0.42778 Eigenvalues --- 0.43576 0.44726 0.44998 0.45375 0.46052 Eigenvalues --- 0.46526 0.46642 0.47196 0.47463 0.47626 Eigenvalues --- 0.48864 0.49336 0.49661 0.50162 0.52356 Eigenvalues --- 0.52841 0.53811 0.55142 0.56850 0.60672 Eigenvalues --- 0.63625 0.66662 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.99363326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64956518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 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0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 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2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.146670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645150 2.625604 2 9 0 -3.560378 -0.997005 1.758476 3 9 0 -6.956546 -0.901353 -1.468919 4 8 0 -0.770054 0.266311 -1.211799 5 7 0 -2.127401 1.985372 0.758416 6 7 0 1.553461 -1.072891 0.258506 7 7 0 -1.847141 2.694279 -0.356601 8 7 0 -3.715108 3.485908 0.629558 9 7 0 8.604790 0.948139 -1.738040 10 6 0 -1.495738 -0.219751 -0.106959 11 6 0 -0.874994 -1.587793 0.300833 12 6 0 -1.371140 0.792304 1.060024 13 6 0 -2.971509 -0.418704 -0.465821 14 6 0 -0.802835 -2.540077 -0.894111 15 6 0 0.486433 -1.413605 0.912340 16 6 0 -3.933700 -0.792069 0.472941 17 6 0 -3.419125 -0.218019 -1.772632 18 6 0 2.652039 -0.969283 1.079842 19 6 0 -5.274921 -0.960538 0.168028 20 6 0 -4.754769 -0.376506 -2.130772 21 6 0 -3.248257 2.459386 1.322225 22 6 0 2.407036 -1.242441 2.403200 23 6 0 -5.662755 -0.745292 -1.148023 24 6 0 3.938451 -0.572861 0.494681 25 6 0 -2.827832 3.582707 -0.387857 26 6 0 5.135994 -0.650182 1.222185 27 6 0 3.975487 -0.100792 -0.826421 28 6 0 6.337639 -0.258646 0.653751 29 6 0 5.171994 0.291928 -1.406210 30 6 0 6.360790 0.216256 -0.666386 31 6 0 7.597629 0.619505 -1.257403 32 1 0 -1.535691 -2.012694 1.063695 33 1 0 -0.318971 1.059880 1.182438 34 1 0 -1.749366 0.384440 1.996070 35 1 0 -0.130773 -2.138375 -1.653793 36 1 0 -1.793463 -2.675405 -1.336217 37 1 0 -0.427964 -3.516459 -0.576244 38 1 0 -0.979126 1.217300 -1.286394 39 1 0 -2.687005 0.064177 -2.521127 40 1 0 -5.989051 -1.246832 0.931408 41 1 0 -5.092942 -0.218788 -3.149151 42 1 0 -3.672743 2.036741 2.221818 43 1 0 3.089899 -1.218586 3.241061 44 1 0 -2.894406 4.325740 -1.170392 45 1 0 5.135257 -1.030880 2.238639 46 1 0 3.048555 -0.045022 -1.387191 47 1 0 7.260740 -0.322667 1.220823 48 1 0 5.194258 0.659110 -2.427320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550909 4.266662 6.300970 0.000000 5 N 4.998597 3.456604 6.051020 2.946067 0.000000 6 N 2.562270 5.329823 8.685254 3.058428 4.811614 7 N 5.874091 4.586317 6.346009 2.790431 1.350688 8 N 7.092979 4.625463 5.844534 4.736004 2.188384 9 N 9.346483 12.806269 15.673169 9.414326 11.067433 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370910 2.395155 3.813846 12 C 3.594517 2.912426 6.360880 2.408143 1.444407 13 C 4.996171 2.372487 4.137592 2.423248 2.826811 14 C 3.952454 4.125691 6.394058 2.824502 4.996500 15 C 1.749860 4.155259 7.831394 2.985438 4.290556 16 C 5.230960 1.354241 3.594490 3.737267 3.325416 17 C 6.230564 3.618770 3.615596 2.750761 3.595788 18 C 2.537307 6.249435 9.941111 4.299887 5.628175 19 C 6.549092 2.338913 2.347544 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139526 4.563874 21 C 5.881061 3.497767 5.730311 4.168014 1.341225 22 C 1.713114 6.007157 10.138358 5.043654 5.803897 23 C 7.500753 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616398 11.075405 5.078022 6.588527 25 C 7.018644 5.110492 6.190458 3.988962 2.087109 26 C 4.704941 8.719792 12.390910 6.453344 7.740681 27 C 4.966000 8.017115 10.980120 4.775295 6.641463 28 C 6.079131 9.986808 13.477914 7.367168 8.758053 29 C 6.285007 9.377148 12.187261 5.945283 7.799650 30 C 6.760636 10.285015 13.388224 7.151847 8.786878 31 C 8.185518 11.670893 14.634950 8.375259 10.025235 32 H 2.798282 2.369325 6.085629 3.310277 4.053128 33 H 3.249200 3.881921 7.411715 2.562342 2.075271 34 H 3.285826 2.290110 6.385463 3.356103 2.058564 35 H 4.398225 4.970764 6.939422 2.527163 5.177893 36 H 4.823021 3.939053 5.460979 3.117136 5.120727 37 H 3.893251 4.648718 7.089290 3.851013 5.910969 38 H 5.148879 4.564782 6.344411 0.976553 2.467736 39 H 6.424232 4.494874 4.502041 2.330214 3.841816 40 H 6.966786 2.577772 2.610933 5.841306 5.038790 41 H 8.342802 5.199921 2.600402 4.761934 5.377903 42 H 5.774135 3.070981 5.747808 4.832157 2.128911 43 H 2.450280 6.817135 11.100252 6.077180 6.606746 44 H 7.961957 6.111743 6.626659 4.581872 3.128245 45 H 4.438191 8.708948 12.648101 6.961388 8.002190 46 H 4.890282 7.381022 10.042013 3.835293 5.959586 47 H 6.784025 10.855431 14.481050 8.411790 9.678743 48 H 7.108605 9.844148 12.288027 6.099574 8.094108 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686451 12.799441 0.000000 10 C 3.187323 2.945739 4.381777 10.297818 0.000000 11 C 2.482803 4.439981 5.823809 10.022688 1.556649 12 C 3.560150 2.418866 3.596525 10.362076 1.549720 13 C 4.629035 3.311615 4.122959 11.725933 1.531752 14 C 3.005543 5.364510 6.864065 10.068926 2.546298 15 C 1.296971 4.891880 6.460506 8.860591 2.528489 16 C 5.498525 4.146865 4.286420 12.850311 2.570504 17 C 5.439020 3.599688 4.424612 12.080383 2.544383 18 C 1.375573 5.977263 7.784089 6.859461 4.378852 19 C 6.829906 5.038114 4.734649 14.139396 3.860908 20 C 6.781399 4.586034 4.859893 13.430813 3.839489 21 C 6.055161 2.199263 1.323437 12.334659 3.505948 22 C 2.314530 6.419680 7.936229 7.769213 4.751677 23 C 7.359308 5.197683 4.985596 14.379801 4.327128 24 C 2.448262 6.698654 8.664223 5.391957 5.478784 25 C 6.425582 1.323645 1.353426 11.809691 4.038820 26 C 3.733886 7.902035 9.787771 4.832195 6.777298 27 C 2.826350 6.475812 8.609851 4.833400 5.519608 28 C 4.869043 8.759635 10.727535 3.509554 7.870324 29 C 4.210439 7.492745 9.660561 3.510671 6.812380 30 C 5.062385 8.579434 10.672105 2.592225 7.888479 31 C 6.457101 9.711839 11.821798 1.163351 9.204195 32 H 3.327824 4.926442 5.930679 10.929117 2.141651 33 H 2.984688 2.715733 4.210111 9.390165 2.164436 34 H 4.006446 3.298482 3.917985 11.021338 2.202750 35 H 2.762026 5.289912 7.049376 9.265189 2.817258 36 H 4.038947 5.458574 6.746759 11.018857 2.762236 37 H 3.254823 6.374603 7.828947 10.142635 3.496949 38 H 3.747757 1.949213 4.037703 9.598327 1.929526 39 H 5.196232 3.508273 4.763617 11.353380 2.707016 40 H 7.574466 5.860609 5.259349 14.997468 4.724718 41 H 7.517731 5.178756 5.468257 13.819581 4.711136 42 H 6.390431 3.226984 2.153410 12.946171 3.905677 43 H 3.358200 7.254519 8.675271 7.739521 5.764979 44 H 7.139362 2.102542 2.149113 11.998413 4.873259 45 H 4.092915 8.328623 10.065758 5.636324 7.080244 46 H 2.449518 5.703835 7.891887 5.655193 4.724418 47 H 5.836260 9.723360 11.632888 3.489454 8.857173 48 H 4.844470 7.616501 9.834230 3.491472 7.135301 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837536 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391987 5.858029 4.277854 2.217054 19 C 4.446397 4.371227 2.449705 4.860313 5.826875 20 C 4.736303 4.795440 2.440053 4.672061 6.148683 21 C 4.801591 2.524179 3.399574 5.990565 5.395922 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072636 5.065337 2.795507 5.186959 6.519528 24 C 4.923101 5.511356 6.978101 5.317751 3.577390 25 C 5.569735 3.464775 4.004749 6.468801 6.134981 26 C 6.153047 6.667072 8.284598 6.581801 4.721995 27 C 5.197022 5.739574 6.963609 5.365356 4.113425 28 C 7.342566 7.790688 9.377596 7.654226 5.969708 29 C 6.558461 7.010370 8.228364 6.631823 5.499000 30 C 7.519753 7.943240 9.356025 7.678981 6.297372 31 C 8.893009 9.264942 10.649468 8.982357 7.707817 32 H 1.094997 2.809823 2.634729 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088848 2.863492 4.219225 3.066958 35 H 2.162769 4.182367 3.526802 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165375 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781910 3.728800 39 H 3.738428 3.884110 2.130352 3.602696 4.903391 40 H 5.164054 5.049725 3.426894 5.648171 6.477659 41 H 5.618509 5.708877 3.426470 5.373882 7.003765 42 H 4.965363 2.862825 3.707336 6.236397 5.560428 43 H 4.949913 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979106 45 H 6.339430 6.859033 8.567878 6.881332 4.849445 46 H 4.541344 5.120906 6.101618 4.615369 3.704772 47 H 8.284751 8.705077 10.370773 8.626187 6.868519 48 H 7.023334 7.435304 8.466931 6.967830 6.132952 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761551 1.391879 8.094457 2.428196 0.000000 21 C 3.429734 4.095832 6.828471 4.139495 4.715407 22 C 6.643318 7.240936 1.373287 8.005493 8.520458 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875233 7.707175 1.467795 9.227309 9.083151 25 C 4.593755 4.088123 7.273496 5.190215 4.735633 26 C 9.101695 9.074456 2.508410 10.468750 10.447221 27 C 8.044964 7.455826 2.477827 9.343347 8.831462 28 C 10.286770 10.054026 3.777593 11.643889 11.437176 29 C 9.360552 8.614037 3.757829 10.638841 9.975592 30 C 10.406311 9.851858 4.267277 11.724797 11.227264 31 C 11.745560 11.060551 5.696124 13.047258 12.423227 32 H 2.754880 3.848757 4.315790 3.986364 4.821223 33 H 4.123028 4.469499 3.599296 5.447252 5.719866 34 H 2.911256 4.165833 4.695147 4.192880 5.161619 35 H 4.560460 3.809875 4.072294 5.582884 4.971220 36 H 3.376481 2.978587 5.339540 4.162220 3.832177 37 H 4.562157 4.610650 4.326331 5.529889 5.567504 38 H 3.982754 2.872310 4.854439 5.031121 4.184337 39 H 3.354377 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.335990 4.593897 7.095291 3.970983 5.093092 43 H 7.561438 8.276814 2.219176 8.915174 9.544868 44 H 5.474728 4.613434 7.991487 5.950038 5.147272 45 H 9.242332 9.483063 2.740981 10.614339 10.832016 46 H 7.264300 6.481464 2.664157 8.516874 7.845678 47 H 11.229210 11.091945 4.655976 12.595954 12.474316 48 H 9.686952 8.682645 4.627605 10.907007 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711888 8.830621 0.000000 24 C 7.843986 2.536931 9.742246 0.000000 25 C 2.088776 7.646953 5.229361 7.989381 0.000000 26 C 8.942879 3.031960 11.056216 1.403336 9.161447 27 C 7.959501 3.767473 9.665118 1.403399 7.748913 28 C 9.986188 4.413396 12.144656 2.424899 9.992337 29 C 9.112785 4.950847 10.887345 2.425463 8.709965 30 C 10.065783 5.213667 12.071544 2.799733 9.789859 31 C 11.299243 6.618846 13.330882 4.228607 10.873220 32 H 4.795750 4.234697 4.850841 5.688860 5.923271 33 H 3.249442 3.771214 6.102927 4.611345 3.889070 34 H 2.646912 4.481983 5.145505 5.960022 4.132204 35 H 6.301968 4.868508 5.727068 4.860593 6.450388 36 H 5.962367 5.803518 4.328068 6.373988 6.413523 37 H 6.875243 4.699518 5.950574 5.373754 7.496200 38 H 3.673775 5.579383 5.080088 5.528062 3.133725 39 H 4.563265 7.204547 3.375758 7.307365 4.117126 40 H 4.626094 8.524110 2.163803 9.959933 5.920998 41 H 5.528896 9.387552 2.146254 9.745201 5.216018 42 H 1.080780 6.910112 4.801633 8.229417 3.148696 43 H 7.575066 1.081149 9.802908 2.946118 8.440438 44 H 3.133947 8.478236 5.777510 8.570688 1.081153 45 H 9.127161 2.741356 11.320252 2.164143 9.570499 46 H 7.298140 4.026465 8.742683 2.147550 6.977895 47 H 10.871482 5.079611 13.145599 3.409910 10.937051 48 H 9.411489 5.892235 11.021963 3.410703 8.778425 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811236 6.131964 8.076761 7.510309 8.385452 33 H 5.716864 4.881090 6.806503 6.118950 6.982053 34 H 7.005535 6.401238 8.222836 7.712931 8.537657 35 H 6.182622 4.658075 7.120288 5.838408 6.975647 36 H 7.659265 6.337926 8.712952 7.571497 8.677685 37 H 6.512106 5.578507 7.609180 6.822916 7.747804 38 H 6.868417 5.147536 7.712174 6.221491 7.433765 39 H 8.701839 6.876630 9.572265 7.940955 9.237195 40 H 11.144827 10.183093 12.369353 11.506570 12.538426 41 H 11.132197 9.361912 12.046653 10.424375 11.727803 42 H 9.263513 8.506246 10.389196 9.717836 10.598475 43 H 2.930094 4.310237 4.261863 5.311676 5.293926 44 H 9.745334 8.179726 10.467796 9.021866 10.139059 45 H 1.085408 3.406570 2.133996 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295741 3.306844 0.000000 34 H 9.899832 2.580936 1.778833 0.000000 35 H 8.215305 3.061753 4.278839 4.722917 0.000000 36 H 9.952651 2.503040 4.740264 4.524238 1.775893 37 H 9.054298 2.485512 4.903847 4.855915 1.774415 38 H 8.597612 4.033056 2.560413 3.472966 3.480695 39 H 10.376853 4.299984 4.507261 4.624587 3.483938 40 H 13.887836 4.520670 6.126478 4.665777 6.465101 41 H 12.858151 5.798293 6.571792 6.165767 5.526665 42 H 11.880018 4.722940 3.644496 2.545671 6.708018 43 H 6.628303 5.173742 4.587999 5.247683 5.931133 44 H 11.127738 6.856602 4.778547 5.183768 7.046710 45 H 4.583596 6.844414 5.935945 7.032781 6.641434 46 H 4.599187 5.558227 4.377675 5.886505 3.815931 47 H 2.672599 8.958687 7.704864 9.070999 8.136012 48 H 2.673288 8.038528 6.602020 8.237460 6.064670 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115724 4.659054 2.402313 0.000000 40 H 4.978544 6.192730 6.007490 4.954014 0.000000 41 H 4.495359 6.265501 4.738744 2.502602 4.302423 42 H 6.196420 7.013970 4.498289 5.230508 4.220461 43 H 6.849892 5.676918 6.556550 8.259595 9.368170 44 H 7.089119 8.242356 3.652965 4.475313 6.711777 45 H 7.968138 6.712012 7.407148 9.221838 11.202933 46 H 5.510595 4.979427 4.222065 5.847596 9.407368 47 H 9.698063 8.517390 8.749459 10.635293 13.285135 48 H 7.819063 7.243703 6.302694 7.904242 11.831317 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430402 7.574255 0.000000 44 H 5.422342 4.165623 9.274285 0.000000 45 H 11.588953 9.326920 2.285514 10.236716 0.000000 46 H 8.331787 7.907878 4.774901 7.380336 4.298009 47 H 13.104233 11.229864 4.720165 11.421584 2.460730 48 H 10.349793 10.106238 6.331242 8.969421 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629286 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0575746362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0032779197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2957 327. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2448 947. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000870 -0.000001336 -0.000001146 2 9 0.000000639 -0.000000861 0.000000768 3 9 -0.000000374 0.000000931 0.000001995 4 8 -0.000000307 0.000000597 0.000000514 5 7 0.000000638 -0.000000388 0.000001490 6 7 0.000000104 -0.000000120 -0.000001019 7 7 -0.000000330 0.000000254 0.000002200 8 7 0.000000166 -0.000000093 0.000002957 9 7 -0.000000539 0.000000691 -0.000002469 10 6 0.000000040 0.000000159 0.000000394 11 6 0.000000145 -0.000000132 -0.000000517 12 6 0.000000397 -0.000000550 0.000000952 13 6 -0.000000022 0.000000329 0.000000900 14 6 -0.000000344 0.000000467 -0.000001012 15 6 0.000000170 -0.000000581 -0.000000831 16 6 0.000000019 -0.000000221 0.000001148 17 6 -0.000000727 0.000001003 0.000000863 18 6 0.000000553 -0.000000617 -0.000001330 19 6 -0.000000018 0.000000023 0.000001247 20 6 -0.000000811 0.000001193 0.000001513 21 6 0.000000495 -0.000000609 0.000002481 22 6 0.000000818 -0.000001346 -0.000001628 23 6 -0.000000440 0.000000716 0.000001554 24 6 0.000000050 -0.000000368 -0.000001664 25 6 0.000000210 0.000000138 0.000002911 26 6 0.000000336 -0.000000743 -0.000002131 27 6 -0.000000193 0.000000275 -0.000001331 28 6 0.000000230 -0.000000487 -0.000002312 29 6 -0.000000532 0.000000559 -0.000001620 30 6 -0.000000215 0.000000190 -0.000002071 31 6 -0.000000448 0.000000452 -0.000002256 32 1 0.000000294 -0.000000532 -0.000000466 33 1 0.000000444 -0.000000657 0.000000685 34 1 0.000000688 -0.000001021 0.000000865 35 1 -0.000000610 0.000000853 -0.000001058 36 1 -0.000000542 0.000000714 -0.000000771 37 1 -0.000000273 0.000000292 -0.000001670 38 1 -0.000000486 0.000000689 0.000000987 39 1 -0.000000849 0.000001387 0.000000965 40 1 0.000000314 -0.000000357 0.000001443 41 1 -0.000001044 0.000001749 0.000001705 42 1 0.000000771 -0.000001171 0.000002495 43 1 0.000001074 -0.000001795 -0.000001656 44 1 -0.000000324 0.000000663 0.000003315 45 1 0.000000794 -0.000001269 -0.000002252 46 1 -0.000000449 0.000000629 -0.000001073 47 1 0.000000424 -0.000000810 -0.000002626 48 1 -0.000000806 0.000001114 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001112 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 0.000000052 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= -1.59D-11 DEPred=-2.15D-11 R= 7.41D-01 Trust test= 7.41D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00155 0.00243 0.00355 0.00372 0.00593 Eigenvalues --- 0.00730 0.01017 0.01294 0.01454 0.01518 Eigenvalues --- 0.01814 0.01901 0.01922 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02212 0.02222 Eigenvalues --- 0.02244 0.02245 0.02257 0.02269 0.02390 Eigenvalues --- 0.02468 0.02503 0.02514 0.02793 0.04041 Eigenvalues --- 0.04859 0.05085 0.05217 0.05612 0.05650 Eigenvalues --- 0.05688 0.05784 0.06165 0.06657 0.06859 Eigenvalues --- 0.07855 0.08030 0.08454 0.09164 0.12668 Eigenvalues --- 0.14311 0.15218 0.15539 0.15957 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16053 0.16089 0.16287 0.16464 0.17176 Eigenvalues --- 0.17453 0.19712 0.20663 0.21804 0.22143 Eigenvalues --- 0.22643 0.22749 0.23195 0.23881 0.24024 Eigenvalues --- 0.24504 0.24677 0.24924 0.24979 0.25021 Eigenvalues --- 0.25244 0.25592 0.25874 0.26590 0.27392 Eigenvalues --- 0.28220 0.28844 0.29841 0.31404 0.32175 Eigenvalues --- 0.32751 0.33718 0.34208 0.34414 0.34451 Eigenvalues --- 0.34467 0.34616 0.34883 0.35205 0.35341 Eigenvalues --- 0.35362 0.35406 0.35471 0.35521 0.35560 Eigenvalues --- 0.35764 0.35906 0.35976 0.36097 0.36436 Eigenvalues --- 0.37044 0.41261 0.41776 0.42325 0.42803 Eigenvalues --- 0.43555 0.44788 0.45015 0.45376 0.46096 Eigenvalues --- 0.46528 0.46638 0.47198 0.47463 0.47710 Eigenvalues --- 0.48889 0.49383 0.49623 0.50065 0.52381 Eigenvalues --- 0.52785 0.53840 0.55127 0.56855 0.60722 Eigenvalues --- 0.63582 0.66688 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.47207565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46301 0.53699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 -0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A14 1.91634 0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 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1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 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0.00000 -2.98657 D43 1.21571 -0.00000 0.00000 -0.00000 0.00000 1.21571 D44 -0.89406 0.00000 0.00000 -0.00000 -0.00000 -0.89406 D45 -0.88365 -0.00000 0.00000 -0.00000 0.00000 -0.88364 D46 -2.96455 -0.00000 0.00000 -0.00000 0.00000 -2.96455 D47 1.20887 -0.00000 0.00000 -0.00000 0.00000 1.20887 D48 -3.05210 -0.00000 -0.00000 -0.00000 -0.00000 -3.05210 D49 0.07976 -0.00000 -0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 -0.00000 -0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 -0.00000 -0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95028 0.00000 -0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 0.00000 -0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 -0.00000 -0.00000 0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 -0.00000 0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 -0.00000 0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 -0.00000 0.00000 -0.00000 -1.05167 D58 3.13340 0.00000 -0.00000 0.00000 -0.00000 3.13340 D59 1.04022 0.00000 -0.00000 0.00000 -0.00000 1.04022 D60 -3.12111 -0.00000 -0.00000 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0.00000 0.00000 -0.00252 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13605 -0.00000 -0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D82 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D83 3.13563 0.00000 -0.00000 0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 -0.00000 0.00000 -0.00633 D85 0.00323 0.00000 -0.00000 0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 -0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 -0.00000 0.00000 3.12984 D88 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D89 -2.96342 -0.00000 -0.00003 -0.00000 -0.00004 -2.96345 D90 0.18052 -0.00000 -0.00003 -0.00000 -0.00004 0.18048 D91 0.19371 -0.00000 -0.00004 -0.00000 -0.00004 0.19368 D92 -2.94554 -0.00000 -0.00004 -0.00000 -0.00004 -2.94557 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 -0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 -0.00000 0.00000 0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12002 -0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01094 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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 0.000026 0.000004 NO Predicted change in Energy=-2.175460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645142 2.625602 2 9 0 -3.560380 -0.997018 1.758469 3 9 0 -6.956541 -0.901354 -1.468934 4 8 0 -0.770053 0.266325 -1.211790 5 7 0 -2.127411 1.985370 0.758432 6 7 0 1.553463 -1.072889 0.258504 7 7 0 -1.847151 2.694284 -0.356582 8 7 0 -3.715122 3.485902 0.629579 9 7 0 8.604797 0.948111 -1.738053 10 6 0 -1.495739 -0.219746 -0.106956 11 6 0 -0.874992 -1.587789 0.300829 12 6 0 -1.371146 0.792302 1.060034 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802831 -2.540066 -0.894119 15 6 0 0.486434 -1.413600 0.912338 16 6 0 -3.933701 -0.792074 0.472934 17 6 0 -3.419122 -0.218007 -1.772633 18 6 0 2.652041 -0.969279 1.079841 19 6 0 -5.274920 -0.960545 0.168018 20 6 0 -4.754765 -0.376496 -2.130778 21 6 0 -3.248268 2.459378 1.322242 22 6 0 2.407036 -1.242434 2.403199 23 6 0 -5.662751 -0.745291 -1.148033 24 6 0 3.938454 -0.572861 0.494679 25 6 0 -2.827844 3.582710 -0.387833 26 6 0 5.135991 -0.650140 1.222197 27 6 0 3.975497 -0.100838 -0.826439 28 6 0 6.337637 -0.258612 0.653761 29 6 0 5.172005 0.291874 -1.406231 30 6 0 6.360795 0.216242 -0.666394 31 6 0 7.597635 0.619484 -1.257413 32 1 0 -1.535688 -2.012695 1.063689 33 1 0 -0.318979 1.059880 1.182453 34 1 0 -1.749374 0.384431 1.996077 35 1 0 -0.130770 -2.138359 -1.653800 36 1 0 -1.793459 -2.675395 -1.336226 37 1 0 -0.427957 -3.516449 -0.576258 38 1 0 -0.979129 1.217313 -1.286381 39 1 0 -2.687000 0.064196 -2.521125 40 1 0 -5.989051 -1.246846 0.931393 41 1 0 -5.092935 -0.218772 -3.149156 42 1 0 -3.672754 2.036727 2.221832 43 1 0 3.089897 -1.218582 3.241061 44 1 0 -2.894419 4.325747 -1.170364 45 1 0 5.135249 -1.030799 2.238666 46 1 0 3.048570 -0.045099 -1.387220 47 1 0 7.260733 -0.322601 1.220844 48 1 0 5.194274 0.659020 -2.427355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550902 4.266662 6.300971 0.000000 5 N 4.998589 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811622 7 N 5.874083 4.586317 6.346006 2.790431 1.350688 8 N 7.092971 4.625463 5.844533 4.736006 2.188384 9 N 9.346484 12.806277 15.673168 9.414329 11.067458 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594509 2.912426 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249439 9.941112 4.299885 5.628180 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881053 3.497769 5.730312 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043648 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616403 11.075405 5.078021 6.588538 25 C 7.018636 5.110492 6.190455 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453337 7.740672 27 C 4.966001 8.017128 10.980122 4.775306 6.641503 28 C 6.079131 9.986810 13.477912 7.367163 8.758050 29 C 6.285009 9.377160 12.187262 5.945294 7.799691 30 C 6.760637 10.285022 13.388223 7.151850 8.786898 31 C 8.185519 11.670902 14.634949 8.375262 10.025258 32 H 2.798283 2.369324 6.085631 3.310276 4.053127 33 H 3.249189 3.881921 7.411715 2.562342 2.075271 34 H 3.285821 2.290110 6.385462 3.356103 2.058564 35 H 4.398228 4.970761 6.939417 2.527164 5.177893 36 H 4.823024 3.939047 5.460975 3.117139 5.120727 37 H 3.893258 4.648716 7.089288 3.851013 5.910969 38 H 5.148872 4.564782 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841815 40 H 6.966788 2.577772 2.610933 5.841307 5.038790 41 H 8.342801 5.199921 2.600402 4.761935 5.377901 42 H 5.774128 3.070984 5.747810 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077174 6.606744 44 H 7.961949 6.111743 6.626655 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961377 8.002162 46 H 4.890284 7.381039 10.042017 3.835315 5.959648 47 H 6.784024 10.855430 14.481047 8.411781 9.678729 48 H 7.108607 9.844164 12.288029 6.099591 8.094165 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976980 2.255768 0.000000 9 N 7.602104 10.686478 12.799471 0.000000 10 C 3.187326 2.945738 4.381777 10.297825 0.000000 11 C 2.482803 4.439980 5.823809 10.022686 1.556649 12 C 3.560158 2.418867 3.596525 10.362095 1.549720 13 C 4.629037 3.311613 4.122958 11.725937 1.531752 14 C 3.005540 5.364510 6.864065 10.068916 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146863 4.286420 12.850317 2.570504 17 C 5.439020 3.599685 4.424612 12.080383 2.544383 18 C 1.375573 5.977268 7.784095 6.859462 4.378854 19 C 6.829907 5.038112 4.734649 14.139400 3.860908 20 C 6.781399 4.586030 4.859892 13.430812 3.839489 21 C 6.055169 2.199263 1.323437 12.334686 3.505948 22 C 2.314530 6.419677 7.936228 7.769215 4.751675 23 C 7.359308 5.197680 4.985596 14.379801 4.327128 24 C 2.448262 6.698665 8.664235 5.391957 5.478787 25 C 6.425590 1.323645 1.353426 11.809721 4.038820 26 C 3.733889 7.902025 9.787760 4.832195 6.777295 27 C 2.826346 6.475856 8.609896 4.833400 5.519621 28 C 4.869044 8.759631 10.727531 3.509554 7.870322 29 C 4.210436 7.492790 9.660609 3.510671 6.812392 30 C 5.062384 8.579455 10.672128 2.592225 7.888484 31 C 6.457101 9.711863 11.821826 1.163351 9.204201 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984698 2.715734 4.210111 9.390188 2.164436 34 H 4.006454 3.298482 3.917984 11.021358 2.202750 35 H 2.762024 5.289912 7.049376 9.265179 2.817258 36 H 4.038945 5.458574 6.746759 11.018847 2.762237 37 H 3.254818 6.374603 7.828947 10.142618 3.496949 38 H 3.747762 1.949213 4.037704 9.598340 1.929526 39 H 5.196232 3.508269 4.763617 11.353378 2.707017 40 H 7.574468 5.860607 5.259349 14.997473 4.724718 41 H 7.517731 5.178752 5.468256 13.819577 4.711136 42 H 6.390439 3.226984 2.153410 12.946198 3.905677 43 H 3.358199 7.254516 8.675269 7.739525 5.764976 44 H 7.139369 2.102542 2.149113 11.998445 4.873259 45 H 4.092921 8.328593 10.065725 5.636323 7.080237 46 H 2.449511 5.703904 7.891957 5.655193 4.724439 47 H 5.836262 9.723344 11.632870 3.489454 8.857168 48 H 4.844466 7.616566 9.834299 3.491472 7.135317 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485194 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391992 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511366 6.978102 5.317747 3.577391 25 C 5.569734 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667066 8.284596 6.581809 4.721998 27 C 5.197019 5.739606 6.963617 5.365336 4.113423 28 C 7.342567 7.790688 9.377595 7.654230 5.969710 29 C 6.558458 7.010401 8.228372 6.631803 5.498998 30 C 7.519752 7.943256 9.356029 7.678973 6.297372 31 C 8.893008 9.264959 10.649472 8.982348 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164054 5.049725 3.426894 5.648167 6.477660 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965363 2.862824 3.707338 6.236396 5.560430 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797093 7.182649 6.979106 45 H 6.339436 6.859012 8.567873 6.881353 4.849450 46 H 4.541337 5.120956 6.101631 4.615333 3.704768 47 H 8.284754 8.705068 10.370769 8.626197 6.868521 48 H 7.023328 7.435347 8.466941 6.967800 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429735 4.095832 6.828476 4.139496 4.715407 22 C 6.643319 7.240935 1.373288 8.005495 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707175 1.467795 9.227311 9.083151 25 C 4.593754 4.088121 7.273500 5.190213 4.735630 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044973 7.455830 2.477827 9.343354 8.831464 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360560 8.614040 3.757829 10.638847 9.975593 30 C 10.406316 9.851858 4.267277 11.724800 11.227262 31 C 11.745566 11.060551 5.696124 13.047262 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599302 5.447252 5.719866 34 H 2.911256 4.165833 4.695154 4.192880 5.161619 35 H 4.560456 3.809872 4.072294 5.582880 4.971216 36 H 3.376476 2.978587 5.339539 4.162215 3.832177 37 H 4.562155 4.610650 4.326329 5.529887 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335993 4.593899 7.095297 3.970986 5.093094 43 H 7.561439 8.276812 2.219177 8.915176 9.544867 44 H 5.474726 4.613431 7.991492 5.950036 5.147268 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264314 6.481472 2.664157 8.516883 7.845683 47 H 11.229208 11.091940 4.655976 12.595952 12.474312 48 H 9.686964 8.682651 4.627605 10.907015 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.843998 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229359 7.989392 0.000000 26 C 8.942869 3.031959 11.056215 1.403336 9.161435 27 C 7.959543 3.767476 9.665121 1.403399 7.748958 28 C 9.986186 4.413396 12.144655 2.424900 9.992333 29 C 9.112828 4.950850 10.887347 2.425464 8.710013 30 C 10.065805 5.213669 12.071545 2.799734 9.789882 31 C 11.299268 6.618848 13.330883 4.228607 10.873247 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771211 6.102927 4.611357 3.889071 34 H 2.646912 4.481984 5.145505 5.960033 4.132204 35 H 6.301968 4.868509 5.727063 4.860589 6.450388 36 H 5.962366 5.803519 4.328064 6.373985 6.413522 37 H 6.875243 4.699520 5.950573 5.373747 7.496200 38 H 3.673776 5.579379 5.080086 5.528067 3.133726 39 H 4.563265 7.204544 3.375758 7.307363 4.117124 40 H 4.626095 8.524113 2.163803 9.959936 5.920996 41 H 5.528896 9.387550 2.146254 9.745199 5.216014 42 H 1.080780 6.910111 4.801636 8.229428 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440435 44 H 3.133947 8.478232 5.777507 8.570699 1.081153 45 H 9.127131 2.741352 11.320250 2.164144 9.570466 46 H 7.298203 4.026470 8.742688 2.147550 6.977967 47 H 10.871466 5.079609 13.145596 3.409910 10.937033 48 H 9.411550 5.892239 11.021967 3.410703 8.778496 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131960 8.076763 7.510306 8.385451 33 H 5.716856 4.881131 6.806502 6.118989 6.982073 34 H 7.005532 6.401268 8.222838 7.712961 8.537674 35 H 6.182631 4.658052 7.120293 5.838386 6.975639 36 H 7.659273 6.337908 8.712956 7.571478 8.677678 37 H 6.512118 5.578476 7.609186 6.822885 7.747790 38 H 6.868409 5.147562 7.712170 6.221516 7.433775 39 H 8.701835 6.876632 9.572261 7.940957 9.237194 40 H 11.144828 10.183100 12.369354 11.506578 12.538431 41 H 11.132194 9.361911 12.046649 10.424373 11.727799 42 H 9.263504 8.506285 10.389194 9.717876 10.598496 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745322 8.179773 10.467791 9.021916 10.139083 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295763 3.306842 0.000000 34 H 9.899850 2.580934 1.778833 0.000000 35 H 8.215295 3.061753 4.278842 4.722918 0.000000 36 H 9.952642 2.503040 4.740265 4.524237 1.775893 37 H 9.054283 2.485512 4.903848 4.855915 1.774415 38 H 8.597624 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299986 4.507261 4.624587 3.483936 40 H 13.887840 4.520671 6.126478 4.665778 6.465096 41 H 12.858147 5.798295 6.571792 6.165767 5.526661 42 H 11.880042 4.722940 3.644495 2.545670 6.708018 43 H 6.628307 5.173742 4.587995 5.247684 5.931135 44 H 11.127766 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844421 5.935919 7.032764 6.641456 46 H 4.599186 5.558220 4.377738 5.886550 3.815889 47 H 2.672599 8.958690 7.704853 9.070992 8.136023 48 H 2.673289 8.038522 6.602072 8.237499 6.064636 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659056 2.402310 0.000000 40 H 4.978538 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230509 4.220464 43 H 6.849893 5.676920 6.556546 8.259592 9.368173 44 H 7.089119 8.242356 3.652965 4.475309 6.711775 45 H 7.968158 6.712042 7.407131 9.221833 11.202932 46 H 5.510563 4.979374 4.222110 5.847602 9.407378 47 H 9.698074 8.517405 8.749448 10.635287 13.285134 48 H 7.819034 7.243658 6.302731 7.904246 11.831326 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430400 7.574253 0.000000 44 H 5.422337 4.165623 9.274282 0.000000 45 H 11.588950 9.326892 2.285503 10.236681 0.000000 46 H 8.331788 7.907936 4.774910 7.380410 4.298010 47 H 13.104228 11.229850 4.720162 11.421564 2.460729 48 H 10.349792 10.106295 6.331250 8.969497 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573049714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030082652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000883 -0.000001400 -0.000001082 2 9 0.000000585 -0.000000842 0.000000704 3 9 -0.000000540 0.000000911 0.000001952 4 8 -0.000000394 0.000000642 0.000000451 5 7 0.000000374 -0.000000356 0.000001761 6 7 0.000000108 -0.000000177 -0.000001051 7 7 -0.000000101 0.000000188 0.000002132 8 7 0.000000312 -0.000000214 0.000003089 9 7 -0.000000573 0.000000696 -0.000002451 10 6 -0.000000057 0.000000081 0.000000400 11 6 0.000000076 -0.000000163 -0.000000493 12 6 0.000000389 -0.000000506 0.000000915 13 6 -0.000000195 0.000000288 0.000000842 14 6 -0.000000367 0.000000465 -0.000001007 15 6 0.000000286 -0.000000506 -0.000000888 16 6 0.000000193 -0.000000167 0.000000976 17 6 -0.000000580 0.000000983 0.000001123 18 6 0.000000365 -0.000000640 -0.000001376 19 6 0.000000069 0.000000022 0.000001365 20 6 -0.000000730 0.000001213 0.000001454 21 6 0.000000548 -0.000000650 0.000002418 22 6 0.000000818 -0.000001319 -0.000001518 23 6 -0.000000398 0.000000720 0.000001598 24 6 0.000000126 -0.000000374 -0.000001640 25 6 -0.000000043 0.000000264 0.000002866 26 6 0.000000421 -0.000000774 -0.000002107 27 6 -0.000000264 0.000000329 -0.000001390 28 6 0.000000228 -0.000000523 -0.000002283 29 6 -0.000000528 0.000000602 -0.000001627 30 6 -0.000000247 0.000000164 -0.000002025 31 6 -0.000000336 0.000000482 -0.000002316 32 1 0.000000337 -0.000000529 -0.000000498 33 1 0.000000447 -0.000000629 0.000000688 34 1 0.000000707 -0.000001012 0.000000839 35 1 -0.000000604 0.000000857 -0.000001055 36 1 -0.000000515 0.000000723 -0.000000755 37 1 -0.000000270 0.000000294 -0.000001666 38 1 -0.000000419 0.000000670 0.000000986 39 1 -0.000000864 0.000001367 0.000000980 40 1 0.000000295 -0.000000359 0.000001447 41 1 -0.000001082 0.000001747 0.000001671 42 1 0.000000820 -0.000001099 0.000002374 43 1 0.000001097 -0.000001780 -0.000001672 44 1 -0.000000296 0.000000662 0.000003291 45 1 0.000000765 -0.000001303 -0.000002279 46 1 -0.000000462 0.000000639 -0.000001054 47 1 0.000000424 -0.000000822 -0.000002655 48 1 -0.000000807 0.000001134 -0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000012 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= 1.00D-11 DEPred=-2.18D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00170 0.00260 0.00351 0.00375 0.00584 Eigenvalues --- 0.00734 0.01014 0.01241 0.01438 0.01517 Eigenvalues --- 0.01815 0.01902 0.01914 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02165 0.02171 Eigenvalues --- 0.02182 0.02197 0.02203 0.02213 0.02222 Eigenvalues --- 0.02244 0.02245 0.02258 0.02269 0.02386 Eigenvalues --- 0.02457 0.02508 0.02513 0.02791 0.04042 Eigenvalues --- 0.04858 0.05107 0.05214 0.05591 0.05650 Eigenvalues --- 0.05689 0.05780 0.06139 0.06645 0.06856 Eigenvalues --- 0.07821 0.08033 0.08450 0.09166 0.12665 Eigenvalues --- 0.14172 0.15140 0.15580 0.15954 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16009 Eigenvalues --- 0.16056 0.16088 0.16279 0.16465 0.17172 Eigenvalues --- 0.17407 0.19757 0.20688 0.21713 0.22144 Eigenvalues --- 0.22622 0.22737 0.23212 0.23878 0.24004 Eigenvalues --- 0.24494 0.24692 0.24932 0.24979 0.25021 Eigenvalues --- 0.25241 0.25597 0.25875 0.26581 0.27384 Eigenvalues --- 0.28239 0.28851 0.29830 0.31415 0.32121 Eigenvalues --- 0.32746 0.33665 0.34203 0.34394 0.34446 Eigenvalues --- 0.34454 0.34616 0.34883 0.35181 0.35341 Eigenvalues --- 0.35364 0.35394 0.35465 0.35517 0.35556 Eigenvalues --- 0.35761 0.35904 0.35977 0.36057 0.36437 Eigenvalues --- 0.37008 0.41250 0.41782 0.42330 0.42769 Eigenvalues --- 0.43661 0.44703 0.45009 0.45383 0.45952 Eigenvalues --- 0.46512 0.46578 0.47126 0.47461 0.47651 Eigenvalues --- 0.48851 0.49327 0.49656 0.50109 0.52380 Eigenvalues --- 0.52783 0.53801 0.55167 0.56879 0.60638 Eigenvalues --- 0.63545 0.66650 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.31433293D-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= 1.69964228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92721 A55 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 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0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.623219D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645145 2.625603 2 9 0 -3.560380 -0.997015 1.758471 3 9 0 -6.956542 -0.901354 -1.468930 4 8 0 -0.770053 0.266321 -1.211792 5 7 0 -2.127408 1.985371 0.758427 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847149 2.694282 -0.356588 8 7 0 -3.715118 3.485904 0.629574 9 7 0 8.604795 0.948120 -1.738049 10 6 0 -1.495739 -0.219748 -0.106957 11 6 0 -0.874993 -1.587790 0.300830 12 6 0 -1.371144 0.792303 1.060032 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802832 -2.540069 -0.894116 15 6 0 0.486434 -1.413602 0.912339 16 6 0 -3.933700 -0.792073 0.472936 17 6 0 -3.419122 -0.218011 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960543 0.168020 20 6 0 -4.754766 -0.376499 -2.130776 21 6 0 -3.248264 2.459381 1.322238 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745292 -1.148031 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827841 3.582709 -0.387840 26 6 0 5.135992 -0.650152 1.222194 27 6 0 3.975494 -0.100826 -0.826434 28 6 0 6.337637 -0.258621 0.653758 29 6 0 5.172002 0.291889 -1.406226 30 6 0 6.360793 0.216246 -0.666392 31 6 0 7.597634 0.619490 -1.257411 32 1 0 -1.535689 -2.012694 1.063691 33 1 0 -0.318977 1.059880 1.182449 34 1 0 -1.749372 0.384434 1.996075 35 1 0 -0.130771 -2.138363 -1.653798 36 1 0 -1.793460 -2.675398 -1.336223 37 1 0 -0.427959 -3.516451 -0.576254 38 1 0 -0.979129 1.217309 -1.286385 39 1 0 -2.687001 0.064191 -2.521125 40 1 0 -5.989051 -1.246843 0.931397 41 1 0 -5.092937 -0.218777 -3.149155 42 1 0 -3.672750 2.036731 2.221829 43 1 0 3.089898 -1.218584 3.241061 44 1 0 -2.894415 4.325745 -1.170372 45 1 0 5.135251 -1.030820 2.238659 46 1 0 3.048566 -0.045079 -1.387213 47 1 0 7.260735 -0.322618 1.220839 48 1 0 5.194269 0.659044 -2.427346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998592 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058428 4.811620 7 N 5.874086 4.586317 6.346007 2.790431 1.350688 8 N 7.092973 4.625464 5.844535 4.736006 2.188384 9 N 9.346484 12.806275 15.673168 9.414328 11.067451 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594512 2.912426 6.360879 2.408142 1.444407 13 C 4.996170 2.372487 4.137592 2.423248 2.826811 14 C 3.952456 4.125689 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249438 9.941112 4.299885 5.628179 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881056 3.497769 5.730312 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043650 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616402 11.075405 5.078021 6.588535 25 C 7.018638 5.110493 6.190457 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453338 7.740674 27 C 4.966001 8.017124 10.980121 4.775303 6.641492 28 C 6.079131 9.986809 13.477912 7.367164 8.758051 29 C 6.285008 9.377157 12.187261 5.945290 7.799679 30 C 6.760637 10.285020 13.388223 7.151849 8.786893 31 C 8.185519 11.670899 14.634949 8.375261 10.025252 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249192 3.881921 7.411715 2.562342 2.075271 34 H 3.285823 2.290110 6.385462 3.356103 2.058563 35 H 4.398227 4.970762 6.939418 2.527164 5.177893 36 H 4.823023 3.939049 5.460976 3.117139 5.120727 37 H 3.893256 4.648716 7.089288 3.851013 5.910969 38 H 5.148874 4.564782 6.344409 0.976553 2.467736 39 H 6.424230 4.494874 4.502041 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600402 4.761934 5.377902 42 H 5.774131 3.070984 5.747811 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077176 6.606746 44 H 7.961952 6.111743 6.626656 4.581873 3.128245 45 H 4.438191 8.708945 12.648101 6.961380 8.002170 46 H 4.890283 7.381035 10.042015 3.835309 5.959632 47 H 6.784024 10.855431 14.481048 8.411783 9.678733 48 H 7.108606 9.844159 12.288028 6.099586 8.094149 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686470 12.799462 0.000000 10 C 3.187325 2.945738 4.381778 10.297823 0.000000 11 C 2.482803 4.439980 5.823809 10.022687 1.556649 12 C 3.560156 2.418867 3.596525 10.362090 1.549720 13 C 4.629036 3.311613 4.122959 11.725936 1.531752 14 C 3.005541 5.364510 6.864066 10.068919 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146863 4.286421 12.850315 2.570504 17 C 5.439020 3.599685 4.424613 12.080383 2.544383 18 C 1.375573 5.977267 7.784093 6.859462 4.378854 19 C 6.829907 5.038113 4.734650 14.139399 3.860907 20 C 6.781398 4.586031 4.859893 13.430812 3.839489 21 C 6.055167 2.199263 1.323437 12.334678 3.505948 22 C 2.314530 6.419678 7.936229 7.769215 4.751676 23 C 7.359308 5.197680 4.985597 14.379801 4.327128 24 C 2.448262 6.698662 8.664232 5.391957 5.478786 25 C 6.425588 1.323645 1.353426 11.809712 4.038820 26 C 3.733888 7.902028 9.787763 4.832195 6.777296 27 C 2.826347 6.475844 8.609884 4.833400 5.519618 28 C 4.869044 8.759632 10.727532 3.509554 7.870323 29 C 4.210436 7.492777 9.660596 3.510671 6.812389 30 C 5.062384 8.579450 10.672121 2.592225 7.888482 31 C 6.457101 9.711857 11.821818 1.163351 9.204199 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984695 2.715734 4.210111 9.390182 2.164436 34 H 4.006452 3.298482 3.917984 11.021352 2.202750 35 H 2.762025 5.289912 7.049377 9.265182 2.817258 36 H 4.038946 5.458574 6.746760 11.018850 2.762237 37 H 3.254819 6.374603 7.828948 10.142623 3.496949 38 H 3.747761 1.949213 4.037704 9.598336 1.929526 39 H 5.196232 3.508270 4.763618 11.353378 2.707017 40 H 7.574467 5.860608 5.259350 14.997471 4.724718 41 H 7.517731 5.178753 5.468258 13.819577 4.711136 42 H 6.390437 3.226984 2.153410 12.946190 3.905678 43 H 3.358199 7.254518 8.675271 7.739524 5.764977 44 H 7.139367 2.102542 2.149113 11.998435 4.873259 45 H 4.092920 8.328602 10.065733 5.636324 7.080239 46 H 2.449513 5.703885 7.891938 5.655193 4.724433 47 H 5.836262 9.723348 11.632874 3.489454 8.857169 48 H 4.844467 7.616548 9.834280 3.491472 7.135313 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217054 19 C 4.446396 4.371227 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511363 6.978102 5.317748 3.577390 25 C 5.569735 3.464775 4.004748 6.468802 6.134982 26 C 6.153049 6.667068 8.284596 6.581807 4.721997 27 C 5.197019 5.739597 6.963615 5.365341 4.113423 28 C 7.342567 7.790688 9.377595 7.654229 5.969709 29 C 6.558459 7.010393 8.228370 6.631808 5.498999 30 C 7.519752 7.943251 9.356028 7.678975 6.297372 31 C 8.893009 9.264955 10.649471 8.982350 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863492 4.219225 3.066960 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602696 4.903390 40 H 5.164054 5.049725 3.426894 5.648168 6.477660 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707339 6.236397 5.560429 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797094 7.182649 6.979107 45 H 6.339435 6.859018 8.567874 6.881348 4.849449 46 H 4.541339 5.120943 6.101627 4.615343 3.704769 47 H 8.284753 8.705070 10.370770 8.626194 6.868520 48 H 7.023329 7.435336 8.466938 6.967808 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095833 6.828475 4.139497 4.715408 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707175 1.467795 9.227311 9.083151 25 C 4.593754 4.088122 7.273499 5.190214 4.735631 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044970 7.455828 2.477827 9.343352 8.831463 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360558 8.614039 3.757829 10.638845 9.975592 30 C 10.406314 9.851858 4.267277 11.724799 11.227262 31 C 11.745564 11.060550 5.696124 13.047261 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599300 5.447252 5.719866 34 H 2.911256 4.165833 4.695153 4.192879 5.161619 35 H 4.560457 3.809872 4.072294 5.582881 4.971217 36 H 3.376477 2.978587 5.339539 4.162216 3.832177 37 H 4.562156 4.610650 4.326330 5.529887 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335993 4.593900 7.095295 3.970986 5.093094 43 H 7.561439 8.276812 2.219176 8.915176 9.544867 44 H 5.474727 4.613432 7.991491 5.950037 5.147270 45 H 9.242330 9.483060 2.740982 10.614338 10.832014 46 H 7.264310 6.481469 2.664157 8.516880 7.845681 47 H 11.229209 11.091941 4.655976 12.595953 12.474313 48 H 9.686961 8.682649 4.627605 10.907013 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843995 2.536931 9.742247 0.000000 25 C 2.088776 7.646952 5.229360 7.989389 0.000000 26 C 8.942872 3.031959 11.056215 1.403336 9.161438 27 C 7.959531 3.767475 9.665120 1.403399 7.748946 28 C 9.986186 4.413396 12.144655 2.424900 9.992334 29 C 9.112816 4.950849 10.887346 2.425464 8.710000 30 C 10.065798 5.213669 12.071544 2.799734 9.789876 31 C 11.299260 6.618847 13.330882 4.228607 10.873239 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611354 3.889071 34 H 2.646912 4.481985 5.145505 5.960030 4.132204 35 H 6.301968 4.868509 5.727064 4.860590 6.450388 36 H 5.962367 5.803518 4.328065 6.373986 6.413523 37 H 6.875243 4.699519 5.950573 5.373749 7.496200 38 H 3.673776 5.579381 5.080086 5.528066 3.133726 39 H 4.563266 7.204545 3.375758 7.307363 4.117125 40 H 4.626096 8.524113 2.163803 9.959935 5.920997 41 H 5.528897 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910112 4.801636 8.229425 3.148696 43 H 7.575065 1.081149 9.802909 2.946119 8.440437 44 H 3.133947 8.478234 5.777508 8.570696 1.081153 45 H 9.127139 2.741353 11.320251 2.164144 9.570475 46 H 7.298186 4.026469 8.742687 2.147550 6.977947 47 H 10.871470 5.079610 13.145596 3.409910 10.937037 48 H 9.411534 5.892238 11.021965 3.410703 8.778477 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716859 4.881120 6.806502 6.118979 6.982067 34 H 7.005533 6.401260 8.222838 7.712953 8.537670 35 H 6.182629 4.658058 7.120292 5.838392 6.975641 36 H 7.659271 6.337913 8.712955 7.571483 8.677680 37 H 6.512115 5.578484 7.609184 6.822893 7.747794 38 H 6.868412 5.147555 7.712172 6.221509 7.433773 39 H 8.701836 6.876631 9.572262 7.940956 9.237194 40 H 11.144828 10.183098 12.369354 11.506575 12.538430 41 H 11.132194 9.361911 12.046649 10.424373 11.727800 42 H 9.263506 8.506274 10.389194 9.717865 10.598490 43 H 2.930092 4.310242 4.261863 5.311681 5.293929 44 H 9.745325 8.179760 10.467792 9.021902 10.139076 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295757 3.306842 0.000000 34 H 9.899846 2.580935 1.778833 0.000000 35 H 8.215298 3.061753 4.278841 4.722917 0.000000 36 H 9.952645 2.503040 4.740265 4.524237 1.775893 37 H 9.054287 2.485512 4.903848 4.855916 1.774415 38 H 8.597621 4.033056 2.560415 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624587 3.483936 40 H 13.887839 4.520671 6.126478 4.665777 6.465097 41 H 12.858148 5.798295 6.571792 6.165767 5.526662 42 H 11.880035 4.722940 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587997 5.247685 5.931134 44 H 11.127758 6.856602 4.778548 5.183768 7.046711 45 H 4.583596 6.844419 5.935926 7.032769 6.641451 46 H 4.599187 5.558222 4.377721 5.886538 3.815900 47 H 2.672599 8.958690 7.704856 9.070995 8.136020 48 H 2.673289 8.038523 6.602058 8.237489 6.064645 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659055 2.402310 0.000000 40 H 4.978539 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196420 7.013970 4.498290 5.230510 4.220465 43 H 6.849892 5.676919 6.556548 8.259593 9.368173 44 H 7.089119 8.242356 3.652965 4.475311 6.711776 45 H 7.968153 6.712034 7.407136 9.221834 11.202933 46 H 5.510571 4.979388 4.222098 5.847600 9.407375 47 H 9.698071 8.517401 8.749451 10.635289 13.285134 48 H 7.819042 7.243670 6.302721 7.904244 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422339 4.165623 9.274284 0.000000 45 H 11.588951 9.326899 2.285506 10.236690 0.000000 46 H 8.331787 7.907920 4.774907 7.380390 4.298010 47 H 13.104229 11.229853 4.720162 11.421569 2.460729 48 H 10.349792 10.106279 6.331248 8.969476 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573447268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030480219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2578 166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2082 114. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 2 cycles NFock= 2 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 0.000000895 -0.000001409 -0.000001053 2 9 0.000000566 -0.000000837 0.000000640 3 9 -0.000000632 0.000000901 0.000001925 4 8 -0.000000361 0.000000660 0.000000476 5 7 0.000000258 -0.000000394 0.000001887 6 7 0.000000102 -0.000000177 -0.000001066 7 7 -0.000000022 0.000000142 0.000002155 8 7 0.000000363 -0.000000290 0.000003118 9 7 -0.000000544 0.000000692 -0.000002467 10 6 -0.000000172 0.000000067 0.000000375 11 6 0.000000024 -0.000000144 -0.000000497 12 6 0.000000377 -0.000000501 0.000000919 13 6 -0.000000335 0.000000261 0.000000839 14 6 -0.000000371 0.000000478 -0.000001026 15 6 0.000000317 -0.000000496 -0.000000913 16 6 0.000000325 -0.000000122 0.000000886 17 6 -0.000000460 0.000000967 0.000001298 18 6 0.000000304 -0.000000664 -0.000001385 19 6 0.000000142 0.000000005 0.000001465 20 6 -0.000000675 0.000001245 0.000001372 21 6 0.000000624 -0.000000651 0.000002353 22 6 0.000000821 -0.000001312 -0.000001486 23 6 -0.000000414 0.000000706 0.000001636 24 6 0.000000126 -0.000000368 -0.000001628 25 6 -0.000000165 0.000000375 0.000002845 26 6 0.000000519 -0.000000741 -0.000002087 27 6 -0.000000226 0.000000338 -0.000001472 28 6 0.000000242 -0.000000444 -0.000002422 29 6 -0.000000378 0.000000580 -0.000001572 30 6 -0.000000179 0.000000182 -0.000002048 31 6 -0.000000590 0.000000409 -0.000002195 32 1 0.000000351 -0.000000529 -0.000000500 33 1 0.000000459 -0.000000627 0.000000690 34 1 0.000000732 -0.000000992 0.000000808 35 1 -0.000000610 0.000000848 -0.000001047 36 1 -0.000000495 0.000000724 -0.000000747 37 1 -0.000000265 0.000000288 -0.000001663 38 1 -0.000000409 0.000000658 0.000000980 39 1 -0.000000896 0.000001367 0.000000969 40 1 0.000000272 -0.000000365 0.000001438 41 1 -0.000001106 0.000001752 0.000001645 42 1 0.000000848 -0.000001078 0.000002324 43 1 0.000001091 -0.000001781 -0.000001668 44 1 -0.000000284 0.000000660 0.000003284 45 1 0.000000752 -0.000001290 -0.000002264 46 1 -0.000000478 0.000000619 -0.000001056 47 1 0.000000381 -0.000000812 -0.000002652 48 1 -0.000000823 0.000001101 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000041 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 Trust test= 0.00D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00248 0.00354 0.00383 0.00588 Eigenvalues --- 0.00730 0.01018 0.01292 0.01447 0.01518 Eigenvalues --- 0.01814 0.01902 0.01919 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02212 0.02222 Eigenvalues --- 0.02244 0.02245 0.02257 0.02270 0.02393 Eigenvalues --- 0.02468 0.02504 0.02514 0.02792 0.04046 Eigenvalues --- 0.04860 0.05100 0.05219 0.05605 0.05651 Eigenvalues --- 0.05689 0.05788 0.06172 0.06657 0.06856 Eigenvalues --- 0.07848 0.08030 0.08453 0.09168 0.12664 Eigenvalues --- 0.14266 0.15181 0.15535 0.15956 0.15993 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16057 0.16089 0.16283 0.16464 0.17180 Eigenvalues --- 0.17444 0.19755 0.20666 0.21798 0.22141 Eigenvalues --- 0.22638 0.22750 0.23198 0.23859 0.24037 Eigenvalues --- 0.24502 0.24697 0.24927 0.24981 0.25024 Eigenvalues --- 0.25241 0.25604 0.25875 0.26585 0.27383 Eigenvalues --- 0.28254 0.28845 0.29844 0.31406 0.32166 Eigenvalues --- 0.32749 0.33721 0.34207 0.34330 0.34450 Eigenvalues --- 0.34454 0.34616 0.34882 0.35115 0.35341 Eigenvalues --- 0.35364 0.35407 0.35466 0.35517 0.35557 Eigenvalues --- 0.35749 0.35901 0.35983 0.36069 0.36405 Eigenvalues --- 0.37018 0.41246 0.41711 0.42332 0.42790 Eigenvalues --- 0.43668 0.44768 0.45016 0.45417 0.46059 Eigenvalues --- 0.46526 0.46683 0.47250 0.47462 0.47694 Eigenvalues --- 0.48886 0.49360 0.49707 0.50270 0.52400 Eigenvalues --- 0.52919 0.53826 0.55280 0.56889 0.60677 Eigenvalues --- 0.63578 0.66675 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.48505194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43084843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90066 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 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0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000060 0.000004 NO Predicted change in Energy=-2.178144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645108 2.625601 2 9 0 -3.560387 -0.997036 1.758456 3 9 0 -6.956528 -0.901362 -1.468967 4 8 0 -0.770050 0.266361 -1.211768 5 7 0 -2.127435 1.985369 0.758469 6 7 0 1.553470 -1.072883 0.258499 7 7 0 -1.847180 2.694300 -0.356534 8 7 0 -3.715170 3.485876 0.629624 9 7 0 8.604820 0.948035 -1.738079 10 6 0 -1.495741 -0.219730 -0.106947 11 6 0 -0.874987 -1.587775 0.300822 12 6 0 -1.371160 0.792304 1.060058 13 6 0 -2.971506 -0.418690 -0.465825 14 6 0 -0.802819 -2.540037 -0.894137 15 6 0 0.486439 -1.413585 0.912333 16 6 0 -3.933701 -0.792081 0.472921 17 6 0 -3.419112 -0.217986 -1.772636 18 6 0 2.652046 -0.969265 1.079838 19 6 0 -5.274918 -0.960559 0.167994 20 6 0 -4.754752 -0.376480 -2.130791 21 6 0 -3.248305 2.459351 1.322276 22 6 0 2.407035 -1.242405 2.403198 23 6 0 -5.662742 -0.745294 -1.148057 24 6 0 3.938462 -0.572861 0.494673 25 6 0 -2.827887 3.582711 -0.387782 26 6 0 5.135988 -0.650067 1.222220 27 6 0 3.975522 -0.100929 -0.826477 28 6 0 6.337637 -0.258557 0.653777 29 6 0 5.172033 0.291763 -1.406275 30 6 0 6.360811 0.216204 -0.666411 31 6 0 7.597655 0.619425 -1.257436 32 1 0 -1.535681 -2.012693 1.063677 33 1 0 -0.318995 1.059890 1.182480 34 1 0 -1.749384 0.384419 1.996096 35 1 0 -0.130761 -2.138317 -1.653814 36 1 0 -1.793446 -2.675367 -1.336245 37 1 0 -0.427939 -3.516421 -0.576287 38 1 0 -0.979139 1.217347 -1.286353 39 1 0 -2.686989 0.064232 -2.521121 40 1 0 -5.989052 -1.246874 0.931362 41 1 0 -5.092917 -0.218747 -3.149171 42 1 0 -3.672789 2.036680 2.221858 43 1 0 3.089894 -1.218550 3.241064 44 1 0 -2.894468 4.325757 -1.170303 45 1 0 5.135235 -1.030648 2.238717 46 1 0 3.048604 -0.045245 -1.387278 47 1 0 7.260723 -0.322488 1.220883 48 1 0 5.194314 0.658837 -2.427424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550882 4.266660 6.300972 0.000000 5 N 4.998562 3.456597 6.051019 2.946068 0.000000 6 N 2.562269 5.329837 8.685254 3.058432 4.811646 7 N 5.874057 4.586308 6.346002 2.790434 1.350688 8 N 7.092944 4.625443 5.844515 4.736004 2.188384 9 N 9.346486 12.806301 15.673170 9.414344 11.067526 10 C 3.817416 2.889065 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370908 2.395153 3.813846 12 C 3.594484 2.912424 6.360882 2.408141 1.444407 13 C 4.996162 2.372487 4.137592 2.423249 2.826809 14 C 3.952469 4.125686 6.394046 2.824506 4.996500 15 C 1.749860 4.155266 7.831393 2.985429 4.290559 16 C 5.230958 1.354241 3.594490 3.737267 3.325411 17 C 6.230554 3.618769 3.615596 2.750763 3.595788 18 C 2.537308 6.249450 9.941112 4.299880 5.628195 19 C 6.549093 2.338913 2.347544 4.868563 4.351298 20 C 7.389885 4.115561 2.358248 4.139528 4.563874 21 C 5.881027 3.497751 5.730302 4.168013 1.341226 22 C 1.713113 6.007165 10.138358 5.043632 5.803885 23 C 7.500752 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616418 11.075406 5.078024 6.588569 25 C 7.018609 5.110477 6.190441 3.988963 2.087109 26 C 4.704941 8.719798 12.390907 6.453326 7.740665 27 C 4.966005 8.017157 10.980128 4.775333 6.641594 28 C 6.079132 9.986819 13.477911 7.367158 8.758060 29 C 6.285012 9.377190 12.187268 5.945320 7.799786 30 C 6.760639 10.285043 13.388225 7.151860 8.786953 31 C 8.185521 11.670924 14.634951 8.375275 10.025321 32 H 2.798286 2.369328 6.085633 3.310276 4.053125 33 H 3.249161 3.881922 7.411716 2.562335 2.075271 34 H 3.285794 2.290114 6.385472 3.356102 2.058563 35 H 4.398238 4.970759 6.939403 2.527166 5.177895 36 H 4.823033 3.939042 5.460964 3.117145 5.120726 37 H 3.893278 4.648716 7.089280 3.851014 5.910969 38 H 5.148852 4.564778 6.344404 0.976553 2.467740 39 H 6.424219 4.494874 4.502040 2.330218 3.841819 40 H 6.966791 2.577773 2.610932 5.841307 5.038787 41 H 8.342794 5.199921 2.600403 4.761936 5.377904 42 H 5.774101 3.070962 5.747802 4.832154 2.128911 43 H 2.450277 6.817142 11.100252 6.077156 6.606730 44 H 7.961923 6.111727 6.626637 4.581874 3.128246 45 H 4.438190 8.708940 12.648098 6.961356 8.002117 46 H 4.890288 7.381078 10.042026 3.835364 5.959782 47 H 6.784023 10.855433 14.481044 8.411768 9.678716 48 H 7.108611 9.844202 12.288037 6.099631 8.094295 6 7 8 9 10 6 N 0.000000 7 N 5.112177 0.000000 8 N 6.977004 2.255767 0.000000 9 N 7.602103 10.686553 12.799563 0.000000 10 C 3.187335 2.945738 4.381772 10.297845 0.000000 11 C 2.482803 4.439982 5.823803 10.022684 1.556649 12 C 3.560180 2.418867 3.596525 10.362143 1.549720 13 C 4.629042 3.311610 4.122945 11.725950 1.531752 14 C 3.005530 5.364512 6.864056 10.068891 2.546298 15 C 1.296971 4.891883 6.460508 8.860590 2.528489 16 C 5.498534 4.146857 4.286401 12.850333 2.570503 17 C 5.439020 3.599684 4.424601 12.080387 2.544383 18 C 1.375573 5.977282 7.784113 6.859462 4.378857 19 C 6.829912 5.038106 4.734628 14.139412 3.860907 20 C 6.781397 4.586028 4.859878 13.430813 3.839488 21 C 6.055192 2.199263 1.323437 12.334765 3.505943 22 C 2.314529 6.419666 7.936221 7.769218 4.751668 23 C 7.359310 5.197675 4.985578 14.379807 4.327127 24 C 2.448262 6.698698 8.664274 5.391958 5.478796 25 C 6.425615 1.323645 1.353426 11.809810 4.038817 26 C 3.733894 7.902018 9.787757 4.832194 6.777292 27 C 2.826340 6.475956 8.610002 4.833400 5.519651 28 C 4.869047 8.759642 10.727548 3.509553 7.870325 29 C 4.210431 7.492896 9.660726 3.510671 6.812422 30 C 5.062383 8.579516 10.672200 2.592225 7.888500 31 C 6.457099 9.711933 11.821910 1.163351 9.204219 32 H 3.327823 4.926440 5.930670 10.929113 2.141651 33 H 2.984726 2.715733 4.210114 9.390243 2.164435 34 H 4.006472 3.298482 3.917984 11.021401 2.202752 35 H 2.762015 5.289916 7.049370 9.265153 2.817258 36 H 4.038937 5.458575 6.746746 11.018823 2.762237 37 H 3.254801 6.374605 7.828938 10.142577 3.496949 38 H 3.747777 1.949218 4.037705 9.598378 1.929525 39 H 5.196231 3.508272 4.763612 11.353379 2.707018 40 H 7.574474 5.860600 5.259326 14.997488 4.724717 41 H 7.517727 5.178752 5.468245 13.819572 4.711136 42 H 6.390458 3.226983 2.153410 12.946272 3.905670 43 H 3.358200 7.254502 8.675260 7.739533 5.764968 44 H 7.139394 2.102542 2.149114 11.998542 4.873256 45 H 4.092931 8.328547 10.065677 5.636321 7.080224 46 H 2.449499 5.704055 7.892107 5.655193 4.724485 47 H 5.836267 9.723330 11.632861 3.489453 8.857164 48 H 4.844459 7.616714 9.834460 3.491473 7.135358 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485197 17 C 3.556420 3.638537 1.395847 3.606754 4.887929 18 C 3.664612 4.392004 5.858033 4.277849 2.217055 19 C 4.446396 4.371228 2.449705 4.860303 5.826878 20 C 4.736302 4.795442 2.440052 4.672051 6.148680 21 C 4.801587 2.524179 3.399565 5.990557 5.395924 22 C 3.912919 4.496535 6.151302 4.781154 2.437350 23 C 5.072635 5.065339 2.795507 5.186948 6.519528 24 C 4.923101 5.511390 6.978108 5.317737 3.577391 25 C 5.569732 3.464775 4.004738 6.468797 6.134984 26 C 6.153055 6.667061 8.284594 6.581822 4.722001 27 C 5.197013 5.739676 6.963637 5.365293 4.113420 28 C 7.342570 7.790695 9.377596 7.654234 5.969712 29 C 6.558452 7.010472 8.228392 6.631760 5.498996 30 C 7.519751 7.943296 9.356039 7.678953 6.297372 31 C 8.893006 9.265004 10.649484 8.982324 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615298 34 H 2.743732 1.088848 2.863498 4.219226 3.066963 35 H 2.162769 4.182371 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690362 1.093214 3.441812 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416606 2.705440 3.781911 3.728799 39 H 3.738427 3.884113 2.130353 3.602692 4.903386 40 H 5.164054 5.049726 3.426894 5.648161 6.477664 41 H 5.618507 5.708879 3.426470 5.373872 7.003760 42 H 4.965355 2.862822 3.707328 6.236385 5.560429 43 H 4.949911 5.357361 7.149921 5.830903 3.498428 44 H 6.419686 4.447501 4.797082 7.182645 6.979108 45 H 6.339448 6.858977 8.567865 6.881389 4.849458 46 H 4.541326 5.121060 6.101661 4.615261 3.704761 47 H 8.284760 8.705058 10.370765 8.626213 6.868524 48 H 7.023319 7.435442 8.466969 6.967738 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616027 6.749814 0.000000 19 C 1.385723 2.785943 7.979241 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429721 4.095826 6.828493 4.139482 4.715400 22 C 6.643320 7.240927 1.373288 8.005497 8.520451 23 C 2.370515 2.387892 8.611003 1.388790 1.387890 24 C 7.875246 7.707174 1.467795 9.227318 9.083149 25 C 4.593739 4.088113 7.273517 5.190197 4.735619 26 C 9.101696 9.074447 2.508411 10.468751 10.447213 27 C 8.044994 7.455839 2.477828 9.343370 8.831469 28 C 10.286775 10.054018 3.777594 11.643892 11.437168 29 C 9.360582 8.614049 3.757830 10.638864 9.975597 30 C 10.406330 9.851860 4.267278 11.724811 11.227262 31 C 11.745581 11.060554 5.696124 13.047273 12.423225 32 H 2.754885 3.848761 4.315791 3.986368 4.821228 33 H 4.123029 4.469497 3.599318 5.447253 5.719865 34 H 2.911263 4.165840 4.695165 4.192888 5.161627 35 H 4.560450 3.809861 4.072290 5.582871 4.971203 36 H 3.376469 2.978582 5.339536 4.162204 3.832168 37 H 4.562153 4.610645 4.326322 5.529882 5.567497 38 H 3.982748 2.872302 4.854445 5.031115 4.184329 39 H 3.354378 1.084380 6.522293 3.870260 2.149936 40 H 2.154407 3.869730 8.646831 1.083833 3.414361 41 H 3.846042 2.167134 8.856197 3.403967 1.084588 42 H 3.335978 4.593893 7.095312 3.970972 5.093088 43 H 7.561440 8.276803 2.219178 8.915177 9.544861 44 H 5.474711 4.613421 7.991508 5.950019 5.147255 45 H 9.242324 9.483050 2.740985 10.614334 10.832007 46 H 7.264344 6.481488 2.664157 8.516906 7.845692 47 H 11.229208 11.091932 4.655977 12.595952 12.474304 48 H 9.686993 8.682666 4.627605 10.907037 10.007187 21 22 23 24 25 21 C 0.000000 22 C 6.845017 0.000000 23 C 4.711879 8.830620 0.000000 24 C 7.844034 2.536932 9.742250 0.000000 25 C 2.088776 7.646942 5.229345 7.989430 0.000000 26 C 8.942866 3.031956 11.056213 1.403336 9.161431 27 C 7.959638 3.767481 9.665131 1.403399 7.749066 28 C 9.986200 4.413396 12.144654 2.424900 9.992348 29 C 9.112932 4.950856 10.887356 2.425464 8.710131 30 C 10.065868 5.213672 12.071549 2.799734 9.789952 31 C 11.299340 6.618851 13.330888 4.228608 10.873329 32 H 4.795741 4.234699 4.850846 5.688860 5.923265 33 H 3.249444 3.771201 6.102927 4.611388 3.889072 34 H 2.646912 4.481976 5.145514 5.960055 4.132204 35 H 6.301963 4.868513 5.727051 4.860579 6.450386 36 H 5.962355 5.803522 4.328054 6.373976 6.413516 37 H 6.875235 4.699528 5.950566 5.373729 7.496196 38 H 3.673777 5.579368 5.080081 5.528083 3.133727 39 H 4.563263 7.204534 3.375758 7.307360 4.117121 40 H 4.626080 8.524119 2.163803 9.959946 5.920979 41 H 5.528891 9.387543 2.146255 9.745194 5.216005 42 H 1.080780 6.910105 4.801627 8.229461 3.148697 43 H 7.575055 1.081149 9.802907 2.946123 8.440423 44 H 3.133947 8.478224 5.777491 8.570738 1.081153 45 H 9.127086 2.741345 11.320247 2.164145 9.570418 46 H 7.298339 4.026476 8.742702 2.147549 6.978123 47 H 10.871457 5.079606 13.145592 3.409910 10.937021 48 H 9.411691 5.892245 11.021980 3.410703 8.778661 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718129 2.451781 2.452174 1.428874 32 H 6.811244 6.131955 8.076766 7.510300 8.385449 33 H 5.716850 4.881217 6.806510 6.119074 6.982121 34 H 7.005526 6.401330 8.222843 7.713023 8.537710 35 H 6.182645 4.658003 7.120298 5.838339 6.975618 36 H 7.659285 6.337869 8.712960 7.571438 8.677659 37 H 6.512134 5.578408 7.609189 6.822817 7.747756 38 H 6.868402 5.147621 7.712173 6.221576 7.433807 39 H 8.701827 6.876638 9.572254 7.940963 9.237193 40 H 11.144832 10.183119 12.369361 11.506597 12.538444 41 H 11.132186 9.361910 12.046641 10.424371 11.727794 42 H 9.263501 8.506373 10.389207 9.717972 10.598555 43 H 2.930086 4.310255 4.261863 5.311695 5.293937 44 H 9.745317 8.179885 10.467806 9.022041 10.139158 45 H 1.085407 3.406571 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784346 0.000000 33 H 8.295815 3.306842 0.000000 34 H 9.899891 2.580934 1.778832 0.000000 35 H 8.215271 3.061754 4.278846 4.722920 0.000000 36 H 9.952620 2.503039 4.740267 4.524237 1.775892 37 H 9.054244 2.485512 4.903851 4.855916 1.774415 38 H 8.597659 4.033055 2.560414 3.472969 3.480697 39 H 10.376852 4.299988 4.507260 4.624594 3.483926 40 H 13.887855 4.520675 6.126481 4.665786 6.465088 41 H 12.858142 5.798297 6.571791 6.165775 5.526647 42 H 11.880110 4.722927 3.644497 2.545668 6.708010 43 H 6.628315 5.173743 4.587982 5.247672 5.931139 44 H 11.127854 6.856597 4.778549 5.183768 7.046709 45 H 4.583594 6.844432 5.935876 7.032728 6.641494 46 H 4.599186 5.558210 4.377865 5.886639 3.815803 47 H 2.672599 8.958696 7.704841 9.070981 8.136041 48 H 2.673289 8.038513 6.602184 8.237583 6.064567 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115726 4.659051 2.402307 0.000000 40 H 4.978528 6.192724 6.007484 4.954014 0.000000 41 H 4.495351 6.265493 4.738736 2.502601 4.302423 42 H 6.196404 7.013958 4.498289 5.230507 4.220448 43 H 6.849896 5.676929 6.556532 8.259580 9.368179 44 H 7.089113 8.242353 3.652967 4.475305 6.711756 45 H 7.968192 6.712095 7.407103 9.221823 11.202933 46 H 5.510498 4.979268 4.222208 5.847616 9.407403 47 H 9.698089 8.517426 8.749437 10.635277 13.285136 48 H 7.818976 7.243564 6.302817 7.904257 11.831351 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430392 7.574245 0.000000 44 H 5.422326 4.165623 9.274269 0.000000 45 H 11.588943 9.326848 2.285482 10.236632 0.000000 46 H 8.331790 7.908060 4.774923 7.380572 4.298010 47 H 13.104219 11.229841 4.720156 11.421552 2.460727 48 H 10.349792 10.106424 6.331265 8.969674 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865571 0.0629281 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570856495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027888951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2812 2471. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000784 -0.000001428 -0.000001266 2 9 0.000000603 -0.000000871 0.000000817 3 9 -0.000000539 0.000000915 0.000001964 4 8 -0.000000495 0.000000608 0.000000050 5 7 0.000000046 -0.000000155 0.000001342 6 7 -0.000000029 -0.000000261 -0.000000910 7 7 0.000000064 0.000000248 0.000001798 8 7 0.000000173 -0.000000033 0.000002883 9 7 -0.000000638 0.000000674 -0.000002432 10 6 0.000000216 -0.000000024 0.000000875 11 6 0.000000292 -0.000000036 -0.000000582 12 6 0.000000589 -0.000000511 0.000000810 13 6 0.000000258 0.000000447 0.000000599 14 6 -0.000000364 0.000000371 -0.000000946 15 6 0.000000249 -0.000000468 -0.000000840 16 6 -0.000000059 -0.000000319 0.000001543 17 6 -0.000000907 0.000001078 0.000000632 18 6 0.000000513 -0.000000513 -0.000001401 19 6 -0.000000455 0.000000064 0.000000888 20 6 -0.000001063 0.000001061 0.000001707 21 6 0.000000715 -0.000000781 0.000002825 22 6 0.000000843 -0.000001377 -0.000001351 23 6 0.000000142 0.000000822 0.000001598 24 6 0.000000228 -0.000000403 -0.000001739 25 6 0.000000171 -0.000000078 0.000003241 26 6 0.000000295 -0.000000776 -0.000002153 27 6 -0.000000425 0.000000288 -0.000001222 28 6 0.000000105 -0.000000589 -0.000002205 29 6 -0.000000442 0.000000603 -0.000001518 30 6 -0.000000150 0.000000225 -0.000002181 31 6 -0.000000233 0.000000544 -0.000002381 32 1 0.000000268 -0.000000550 -0.000000427 33 1 0.000000372 -0.000000584 0.000000706 34 1 0.000000563 -0.000001132 0.000000831 35 1 -0.000000604 0.000000889 -0.000001033 36 1 -0.000000576 0.000000710 -0.000000782 37 1 -0.000000281 0.000000316 -0.000001693 38 1 -0.000000345 0.000000785 0.000001076 39 1 -0.000000753 0.000001351 0.000001064 40 1 0.000000436 -0.000000352 0.000001498 41 1 -0.000001027 0.000001740 0.000001768 42 1 0.000000631 -0.000001059 0.000002464 43 1 0.000001183 -0.000001740 -0.000001736 44 1 -0.000000319 0.000000652 0.000003278 45 1 0.000000741 -0.000001354 -0.000002291 46 1 -0.000000449 0.000000674 -0.000001068 47 1 0.000000499 -0.000000839 -0.000002635 48 1 -0.000000827 0.000001171 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000099 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= -7.50D-11 DEPred=-2.18D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00268 0.00346 0.00387 0.00587 Eigenvalues --- 0.00733 0.01013 0.01250 0.01444 0.01517 Eigenvalues --- 0.01817 0.01903 0.01916 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02182 0.02197 0.02204 0.02213 0.02222 Eigenvalues --- 0.02244 0.02245 0.02258 0.02270 0.02392 Eigenvalues --- 0.02460 0.02510 0.02519 0.02789 0.04040 Eigenvalues --- 0.04860 0.05092 0.05210 0.05593 0.05650 Eigenvalues --- 0.05689 0.05786 0.06132 0.06643 0.06859 Eigenvalues --- 0.07827 0.08032 0.08450 0.09164 0.12671 Eigenvalues --- 0.14187 0.15148 0.15568 0.15955 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16006 0.16012 Eigenvalues --- 0.16060 0.16089 0.16278 0.16460 0.17174 Eigenvalues --- 0.17426 0.19760 0.20740 0.21692 0.22133 Eigenvalues --- 0.22607 0.22739 0.23196 0.23848 0.24013 Eigenvalues --- 0.24486 0.24706 0.24927 0.24980 0.25022 Eigenvalues --- 0.25251 0.25608 0.25875 0.26570 0.27382 Eigenvalues --- 0.28255 0.28835 0.29844 0.31405 0.32137 Eigenvalues --- 0.32740 0.33655 0.34206 0.34404 0.34448 Eigenvalues --- 0.34465 0.34613 0.34883 0.35214 0.35340 Eigenvalues --- 0.35364 0.35396 0.35469 0.35522 0.35559 Eigenvalues --- 0.35794 0.35909 0.35985 0.36064 0.36441 Eigenvalues --- 0.37039 0.41212 0.41781 0.42327 0.42794 Eigenvalues --- 0.43765 0.44829 0.44994 0.45393 0.45957 Eigenvalues --- 0.46512 0.46561 0.47108 0.47466 0.47639 Eigenvalues --- 0.48899 0.49357 0.49631 0.50074 0.52396 Eigenvalues --- 0.52877 0.53795 0.55155 0.56928 0.60667 Eigenvalues --- 0.63505 0.66648 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.26947399D-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: 0.35516 0.64484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 1.98363 A37 2.12132 0.00000 -0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 -0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 0.00000 2.07401 A47 2.20714 0.00000 -0.00000 0.00000 -0.00000 2.20713 A48 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 -0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A55 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0.00000 0.00304 D80 -3.13605 0.00000 -0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D83 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 -0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323 D86 -3.12578 0.00000 0.00001 -0.00000 0.00001 -3.12577 D87 3.12985 -0.00000 -0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96351 0.00000 0.00004 -0.00000 0.00004 -2.96347 D90 0.18042 0.00000 0.00005 -0.00000 0.00004 0.18046 D91 0.19361 0.00000 0.00005 -0.00000 0.00005 0.19366 D92 -2.94564 0.00000 0.00005 -0.00000 0.00005 -2.94559 D93 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00001 0.00000 0.00001 0.02390 D103 0.00832 -0.00000 0.00000 -0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00001 -0.00000 0.00000 -3.12003 D105 3.13262 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 0.00000 -3.13946 D111 3.12422 0.00000 -0.00000 0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 -0.00000 -0.01093 D113 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.610970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645138 2.625601 2 9 0 -3.560382 -0.997025 1.758466 3 9 0 -6.956539 -0.901355 -1.468941 4 8 0 -0.770053 0.266331 -1.211785 5 7 0 -2.127415 1.985370 0.758439 6 7 0 1.553464 -1.072888 0.258503 7 7 0 -1.847156 2.694286 -0.356573 8 7 0 -3.715127 3.485901 0.629591 9 7 0 8.604801 0.948098 -1.738058 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874992 -1.587787 0.300827 12 6 0 -1.371149 0.792302 1.060039 13 6 0 -2.971509 -0.418699 -0.465824 14 6 0 -0.802829 -2.540061 -0.894123 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792077 0.472931 17 6 0 -3.419120 -0.218002 -1.772634 18 6 0 2.652042 -0.969277 1.079840 19 6 0 -5.274920 -0.960549 0.168012 20 6 0 -4.754762 -0.376492 -2.130780 21 6 0 -3.248273 2.459375 1.322251 22 6 0 2.407036 -1.242431 2.403198 23 6 0 -5.662750 -0.745291 -1.148038 24 6 0 3.938455 -0.572861 0.494677 25 6 0 -2.827850 3.582712 -0.387821 26 6 0 5.135989 -0.650120 1.222204 27 6 0 3.975502 -0.100862 -0.826449 28 6 0 6.337636 -0.258595 0.653766 29 6 0 5.172011 0.291847 -1.406242 30 6 0 6.360797 0.216235 -0.666397 31 6 0 7.597638 0.619473 -1.257418 32 1 0 -1.535687 -2.012695 1.063686 33 1 0 -0.318983 1.059881 1.182459 34 1 0 -1.749378 0.384427 1.996080 35 1 0 -0.130769 -2.138351 -1.653803 36 1 0 -1.793457 -2.675390 -1.336230 37 1 0 -0.427953 -3.516444 -0.576265 38 1 0 -0.979131 1.217319 -1.286375 39 1 0 -2.686999 0.064205 -2.521124 40 1 0 -5.989051 -1.246854 0.931386 41 1 0 -5.092932 -0.218765 -3.149159 42 1 0 -3.672759 2.036721 2.221839 43 1 0 3.089897 -1.218578 3.241061 44 1 0 -2.894425 4.325751 -1.170350 45 1 0 5.135245 -1.030758 2.238680 46 1 0 3.048578 -0.045138 -1.387235 47 1 0 7.260729 -0.322567 1.220856 48 1 0 5.194283 0.658974 -2.427372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550898 4.266661 6.300971 0.000000 5 N 4.998585 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058429 4.811626 7 N 5.874078 4.586317 6.346006 2.790431 1.350688 8 N 7.092966 4.625465 5.844535 4.736007 2.188384 9 N 9.346485 12.806282 15.673168 9.414332 11.067470 10 C 3.817428 2.889066 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594505 2.912426 6.360879 2.408142 1.444407 13 C 4.996169 2.372487 4.137592 2.423249 2.826810 14 C 3.952459 4.125686 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985434 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249441 9.941112 4.299884 5.628183 19 C 6.549093 2.338913 2.347544 4.868563 4.351302 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881049 3.497771 5.730314 4.168016 1.341226 22 C 1.713114 6.007161 10.138359 5.043646 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616406 11.075405 5.078022 6.588543 25 C 7.018631 5.110493 6.190456 3.988963 2.087109 26 C 4.704941 8.719793 12.390908 6.453334 7.740667 27 C 4.966002 8.017134 10.980123 4.775312 6.641523 28 C 6.079131 9.986811 13.477911 7.367161 8.758049 29 C 6.285010 9.377167 12.187263 5.945299 7.799711 30 C 6.760638 10.285026 13.388224 7.151851 8.786908 31 C 8.185519 11.670906 14.634949 8.375264 10.025269 32 H 2.798283 2.369324 6.085632 3.310276 4.053127 33 H 3.249184 3.881921 7.411715 2.562341 2.075271 34 H 3.285818 2.290111 6.385463 3.356103 2.058563 35 H 4.398230 4.970759 6.939414 2.527164 5.177893 36 H 4.823026 3.939045 5.460973 3.117141 5.120727 37 H 3.893261 4.648714 7.089287 3.851014 5.910969 38 H 5.148868 4.564782 6.344408 0.976553 2.467737 39 H 6.424228 4.494874 4.502040 2.330215 3.841815 40 H 6.966789 2.577772 2.610933 5.841307 5.038791 41 H 8.342800 5.199921 2.600403 4.761935 5.377901 42 H 5.774125 3.070986 5.747813 4.832159 2.128911 43 H 2.450278 6.817139 11.100253 6.077171 6.606742 44 H 7.961944 6.111743 6.626655 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961371 8.002148 46 H 4.890285 7.381048 10.042019 3.835327 5.959680 47 H 6.784024 10.855430 14.481046 8.411777 9.678722 48 H 7.108608 9.844172 12.288030 6.099600 8.094194 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255767 0.000000 9 N 7.602104 10.686491 12.799485 0.000000 10 C 3.187328 2.945738 4.381778 10.297828 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362104 1.549720 13 C 4.629038 3.311613 4.122960 11.725939 1.531752 14 C 3.005538 5.364510 6.864066 10.068911 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498528 4.146863 4.286422 12.850319 2.570503 17 C 5.439020 3.599684 4.424613 12.080383 2.544383 18 C 1.375573 5.977270 7.784097 6.859462 4.378855 19 C 6.829908 5.038112 4.734651 14.139402 3.860907 20 C 6.781399 4.586029 4.859894 13.430811 3.839489 21 C 6.055173 2.199263 1.323437 12.334699 3.505949 22 C 2.314529 6.419675 7.936226 7.769216 4.751674 23 C 7.359309 5.197679 4.985598 14.379801 4.327127 24 C 2.448262 6.698670 8.664241 5.391957 5.478789 25 C 6.425594 1.323645 1.353426 11.809734 4.038821 26 C 3.733890 7.902019 9.787753 4.832195 6.777294 27 C 2.826344 6.475877 8.609918 4.833400 5.519628 28 C 4.869045 8.759629 10.727529 3.509554 7.870322 29 C 4.210434 7.492812 9.660633 3.510671 6.812398 30 C 5.062384 8.579466 10.672139 2.592225 7.888487 31 C 6.457100 9.711875 11.821839 1.163351 9.204204 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984703 2.715735 4.210111 9.390199 2.164436 34 H 4.006458 3.298482 3.917984 11.021367 2.202750 35 H 2.762023 5.289912 7.049377 9.265174 2.817257 36 H 4.038944 5.458574 6.746760 11.018843 2.762237 37 H 3.254815 6.374603 7.828948 10.142610 3.496949 38 H 3.747764 1.949213 4.037705 9.598346 1.929526 39 H 5.196232 3.508268 4.763618 11.353378 2.707017 40 H 7.574469 5.860607 5.259352 14.997475 4.724718 41 H 7.517730 5.178751 5.468258 13.819575 4.711136 42 H 6.390443 3.226984 2.153410 12.946210 3.905678 43 H 3.358199 7.254514 8.675267 7.739527 5.764975 44 H 7.139373 2.102542 2.149113 11.998459 4.873259 45 H 4.092924 8.328578 10.065707 5.636323 7.080233 46 H 2.449508 5.703939 7.891991 5.655193 4.724450 47 H 5.836263 9.723335 11.632860 3.489454 8.857166 48 H 4.844464 7.616598 9.834334 3.491472 7.135326 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391994 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395924 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072636 5.065336 2.795507 5.186955 6.519528 24 C 4.923101 5.511371 6.978103 5.317745 3.577391 25 C 5.569735 3.464775 4.004748 6.468802 6.134982 26 C 6.153051 6.667063 8.284595 6.581814 4.721999 27 C 5.197017 5.739622 6.963622 5.365325 4.113422 28 C 7.342568 7.790687 9.377594 7.654233 5.969710 29 C 6.558456 7.010417 8.228376 6.631793 5.498998 30 C 7.519751 7.943264 9.356030 7.678969 6.297372 31 C 8.893008 9.264968 10.649474 8.982343 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066962 35 H 2.162769 4.182368 3.526797 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648165 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707340 6.236397 5.560431 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419689 4.447502 4.797093 7.182649 6.979107 45 H 6.339440 6.859002 8.567871 6.881364 4.849452 46 H 4.541334 5.120981 6.101638 4.615315 3.704766 47 H 8.284756 8.705063 10.370767 8.626203 6.868522 48 H 7.023325 7.435369 8.466947 6.967785 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095833 6.828479 4.139499 4.715408 22 C 6.643319 7.240934 1.373288 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707175 1.467795 9.227313 9.083150 25 C 4.593754 4.088121 7.273502 5.190214 4.735630 26 C 9.101694 9.074452 2.508411 10.468750 10.447217 27 C 8.044977 7.455832 2.477827 9.343357 8.831465 28 C 10.286771 10.054021 3.777593 11.643889 11.437171 29 C 9.360565 8.614042 3.757830 10.638851 9.975593 30 C 10.406318 9.851858 4.267277 11.724802 11.227262 31 C 11.745568 11.060551 5.696124 13.047264 12.423225 32 H 2.754882 3.848760 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911256 4.165833 4.695157 4.192880 5.161619 35 H 4.560454 3.809870 4.072294 5.582877 4.971214 36 H 3.376474 2.978587 5.339539 4.162212 3.832176 37 H 4.562154 4.610650 4.326328 5.529886 5.567504 38 H 3.982752 2.872306 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335996 4.593901 7.095300 3.970989 5.093096 43 H 7.561440 8.276811 2.219177 8.915177 9.544866 44 H 5.474727 4.613431 7.991493 5.950037 5.147268 45 H 9.242327 9.483057 2.740983 10.614336 10.832012 46 H 7.264321 6.481476 2.664157 8.516889 7.845685 47 H 11.229207 11.091938 4.655976 12.595951 12.474310 48 H 9.686970 8.682654 4.627605 10.907020 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.844004 2.536932 9.742247 0.000000 25 C 2.088776 7.646948 5.229359 7.989398 0.000000 26 C 8.942864 3.031958 11.056214 1.403336 9.161429 27 C 7.959563 3.767477 9.665123 1.403399 7.748981 28 C 9.986184 4.413396 12.144654 2.424900 9.992330 29 C 9.112850 4.950852 10.887349 2.425464 8.710037 30 C 10.065815 5.213670 12.071545 2.799734 9.789893 31 C 11.299279 6.618849 13.330883 4.228607 10.873260 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771209 6.102926 4.611363 3.889071 34 H 2.646911 4.481985 5.145505 5.960038 4.132204 35 H 6.301969 4.868510 5.727061 4.860588 6.450388 36 H 5.962367 5.803519 4.328062 6.373983 6.413524 37 H 6.875244 4.699521 5.950572 5.373743 7.496201 38 H 3.673777 5.579377 5.080085 5.528069 3.133726 39 H 4.563266 7.204542 3.375758 7.307362 4.117124 40 H 4.626098 8.524115 2.163803 9.959938 5.920997 41 H 5.528897 9.387549 2.146254 9.745198 5.216015 42 H 1.080780 6.910110 4.801639 8.229434 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440433 44 H 3.133947 8.478230 5.777507 8.570704 1.081153 45 H 9.127116 2.741349 11.320249 2.164144 9.570449 46 H 7.298235 4.026472 8.742692 2.147550 6.978003 47 H 10.871458 5.079608 13.145594 3.409910 10.937022 48 H 9.411581 5.892240 11.021970 3.410703 8.778532 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131959 8.076763 7.510304 8.385451 33 H 5.716852 4.881151 6.806501 6.119008 6.982082 34 H 7.005530 6.401283 8.222839 7.712976 8.537682 35 H 6.182636 4.658040 7.120296 5.838375 6.975635 36 H 7.659277 6.337899 8.712958 7.571469 8.677674 37 H 6.512124 5.578460 7.609188 6.822869 7.747784 38 H 6.868406 5.147575 7.712169 6.221529 7.433781 39 H 8.701833 6.876633 9.572259 7.940958 9.237193 40 H 11.144828 10.183104 12.369355 11.506582 12.538433 41 H 11.132192 9.361911 12.046647 10.424372 11.727798 42 H 9.263499 8.506304 10.389192 9.717896 10.598506 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745315 8.179796 10.467787 9.021941 10.139094 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295773 3.306841 0.000000 34 H 9.899859 2.580934 1.778833 0.000000 35 H 8.215290 3.061753 4.278843 4.722918 0.000000 36 H 9.952638 2.503040 4.740265 4.524237 1.775893 37 H 9.054275 2.485512 4.903848 4.855916 1.774415 38 H 8.597630 4.033056 2.560416 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483935 40 H 13.887843 4.520672 6.126479 4.665778 6.465094 41 H 12.858145 5.798297 6.571791 6.165767 5.526659 42 H 11.880053 4.722940 3.644494 2.545669 6.708019 43 H 6.628309 5.173742 4.587993 5.247684 5.931136 44 H 11.127779 6.856602 4.778548 5.183767 7.046711 45 H 4.583595 6.844424 5.935905 7.032755 6.641467 46 H 4.599186 5.558217 4.377769 5.886572 3.815867 47 H 2.672599 8.958692 7.704847 9.070989 8.136029 48 H 2.673288 8.038519 6.602099 8.237520 6.064620 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659056 2.402309 0.000000 40 H 4.978535 6.192726 6.007488 4.954014 0.000000 41 H 4.495359 6.265501 4.738740 2.502602 4.302423 42 H 6.196420 7.013970 4.498291 5.230511 4.220467 43 H 6.849893 5.676921 6.556544 8.259590 9.368175 44 H 7.089120 8.242357 3.652966 4.475309 6.711776 45 H 7.968168 6.712058 7.407122 9.221831 11.202932 46 H 5.510547 4.979348 4.222133 5.847606 9.407384 47 H 9.698079 8.517413 8.749443 10.635285 13.285133 48 H 7.819020 7.243635 6.302750 7.904248 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430399 7.574252 0.000000 44 H 5.422337 4.165623 9.274279 0.000000 45 H 11.588949 9.326877 2.285496 10.236663 0.000000 46 H 8.331789 7.907966 4.774914 7.380447 4.298010 47 H 13.104226 11.229842 4.720160 11.421553 2.460728 48 H 10.349792 10.106323 6.331254 8.969535 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571130059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028163126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2330 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2447 947. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000890 -0.000001394 -0.000001085 2 9 0.000000602 -0.000000850 0.000000768 3 9 -0.000000508 0.000000915 0.000001963 4 8 -0.000000407 0.000000624 0.000000423 5 7 0.000000212 -0.000000336 0.000001877 6 7 0.000000048 -0.000000195 -0.000001117 7 7 0.000000040 0.000000242 0.000001992 8 7 0.000000306 -0.000000364 0.000003221 9 7 -0.000000595 0.000000670 -0.000002446 10 6 -0.000000025 0.000000077 0.000000420 11 6 0.000000069 -0.000000166 -0.000000529 12 6 0.000000412 -0.000000566 0.000000918 13 6 -0.000000162 0.000000303 0.000000825 14 6 -0.000000353 0.000000479 -0.000001038 15 6 0.000000322 -0.000000490 -0.000000869 16 6 0.000000130 -0.000000162 0.000000918 17 6 -0.000000603 0.000000994 0.000001104 18 6 0.000000335 -0.000000642 -0.000001419 19 6 0.000000053 0.000000020 0.000001354 20 6 -0.000000715 0.000001210 0.000001476 21 6 0.000000487 -0.000000592 0.000002432 22 6 0.000000790 -0.000001333 -0.000001382 23 6 -0.000000429 0.000000708 0.000001607 24 6 0.000000216 -0.000000358 -0.000001620 25 6 -0.000000033 0.000000266 0.000002845 26 6 0.000000411 -0.000000771 -0.000002059 27 6 -0.000000301 0.000000317 -0.000001426 28 6 0.000000219 -0.000000500 -0.000002281 29 6 -0.000000447 0.000000592 -0.000001623 30 6 -0.000000224 0.000000188 -0.000002082 31 6 -0.000000353 0.000000489 -0.000002304 32 1 0.000000329 -0.000000536 -0.000000486 33 1 0.000000451 -0.000000617 0.000000686 34 1 0.000000713 -0.000001011 0.000000823 35 1 -0.000000621 0.000000846 -0.000001032 36 1 -0.000000508 0.000000727 -0.000000743 37 1 -0.000000272 0.000000299 -0.000001657 38 1 -0.000000398 0.000000687 0.000001003 39 1 -0.000000861 0.000001362 0.000000994 40 1 0.000000307 -0.000000361 0.000001441 41 1 -0.000001090 0.000001748 0.000001665 42 1 0.000000850 -0.000001066 0.000002305 43 1 0.000001105 -0.000001775 -0.000001686 44 1 -0.000000290 0.000000676 0.000003262 45 1 0.000000756 -0.000001290 -0.000002299 46 1 -0.000000481 0.000000628 -0.000001055 47 1 0.000000437 -0.000000813 -0.000002646 48 1 -0.000000815 0.000001118 -0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001110 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 0.000000021 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= 7.82D-11 DEPred=-4.61D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00247 0.00355 0.00384 0.00592 Eigenvalues --- 0.00731 0.01017 0.01303 0.01449 0.01517 Eigenvalues --- 0.01815 0.01903 0.01923 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02212 0.02222 Eigenvalues --- 0.02244 0.02244 0.02257 0.02270 0.02398 Eigenvalues --- 0.02470 0.02507 0.02516 0.02792 0.04045 Eigenvalues --- 0.04860 0.05122 0.05219 0.05607 0.05651 Eigenvalues --- 0.05688 0.05788 0.06172 0.06659 0.06850 Eigenvalues --- 0.07866 0.08047 0.08454 0.09169 0.12692 Eigenvalues --- 0.14320 0.15195 0.15604 0.15961 0.15993 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16060 0.16088 0.16285 0.16466 0.17184 Eigenvalues --- 0.17473 0.19777 0.20694 0.21833 0.22140 Eigenvalues --- 0.22652 0.22751 0.23228 0.23892 0.24036 Eigenvalues --- 0.24511 0.24701 0.24926 0.24983 0.25034 Eigenvalues --- 0.25237 0.25611 0.25878 0.26614 0.27386 Eigenvalues --- 0.28267 0.28863 0.29844 0.31414 0.32169 Eigenvalues --- 0.32754 0.33734 0.34209 0.34409 0.34450 Eigenvalues --- 0.34457 0.34614 0.34880 0.35209 0.35341 Eigenvalues --- 0.35364 0.35410 0.35465 0.35517 0.35559 Eigenvalues --- 0.35766 0.35903 0.35991 0.36062 0.36439 Eigenvalues --- 0.37012 0.41314 0.41773 0.42340 0.42785 Eigenvalues --- 0.43776 0.44748 0.45051 0.45413 0.46020 Eigenvalues --- 0.46523 0.46726 0.47231 0.47470 0.47683 Eigenvalues --- 0.48933 0.49354 0.49699 0.50321 0.52380 Eigenvalues --- 0.52910 0.53821 0.55255 0.56938 0.60745 Eigenvalues --- 0.63596 0.66701 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.74608736D-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: 0.77174 0.22826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 -0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 -0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A4 1.91233 0.00000 -0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 -0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 -0.00000 0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 -0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 0.00000 -0.00000 1.90704 A27 2.14310 0.00000 -0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 -0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 -0.00000 1.89419 A36 1.98363 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.742113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625602 2 9 0 -3.560384 -0.997030 1.758463 3 9 0 -6.956536 -0.901357 -1.468949 4 8 0 -0.770052 0.266339 -1.211780 5 7 0 -2.127422 1.985369 0.758447 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847163 2.694290 -0.356563 8 7 0 -3.715139 3.485895 0.629599 9 7 0 8.604806 0.948081 -1.738066 10 6 0 -1.495740 -0.219740 -0.106952 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371153 0.792302 1.060044 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802826 -2.540055 -0.894125 15 6 0 0.486436 -1.413594 0.912337 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419118 -0.217998 -1.772635 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960553 0.168006 20 6 0 -4.754759 -0.376489 -2.130784 21 6 0 -3.248282 2.459370 1.322257 22 6 0 2.407036 -1.242424 2.403199 23 6 0 -5.662747 -0.745292 -1.148044 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827859 3.582712 -0.387811 26 6 0 5.135989 -0.650108 1.222207 27 6 0 3.975507 -0.100878 -0.826455 28 6 0 6.337637 -0.258587 0.653767 29 6 0 5.172017 0.291826 -1.406250 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619460 -1.257424 32 1 0 -1.535685 -2.012694 1.063685 33 1 0 -0.318988 1.059884 1.182467 34 1 0 -1.749382 0.384425 1.996084 35 1 0 -0.130767 -2.138342 -1.653805 36 1 0 -1.793454 -2.675384 -1.336232 37 1 0 -0.427949 -3.516438 -0.576269 38 1 0 -0.979133 1.217327 -1.286368 39 1 0 -2.686995 0.064213 -2.521123 40 1 0 -5.989052 -1.246861 0.931378 41 1 0 -5.092927 -0.218759 -3.149163 42 1 0 -3.672769 2.036711 2.221843 43 1 0 3.089897 -1.218571 3.241062 44 1 0 -2.894435 4.325754 -1.170338 45 1 0 5.135243 -1.030732 2.238688 46 1 0 3.048584 -0.045163 -1.387245 47 1 0 7.260728 -0.322549 1.220861 48 1 0 5.194290 0.658941 -2.427385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550894 4.266661 6.300971 0.000000 5 N 4.998580 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058429 4.811632 7 N 5.874073 4.586316 6.346005 2.790432 1.350688 8 N 7.092962 4.625462 5.844531 4.736006 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067486 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370909 2.395154 3.813846 12 C 3.594501 2.912426 6.360879 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423249 2.826810 14 C 3.952462 4.125685 6.394051 2.824505 4.996500 15 C 1.749860 4.155263 7.831394 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249444 9.941113 4.299883 5.628187 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563872 21 C 5.881045 3.497768 5.730311 4.168015 1.341226 22 C 1.713114 6.007163 10.138360 5.043642 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075405 5.078022 6.588551 25 C 7.018626 5.110491 6.190453 3.988963 2.087109 26 C 4.704941 8.719796 12.390908 6.453332 7.740669 27 C 4.966003 8.017141 10.980124 4.775317 6.641542 28 C 6.079132 9.986814 13.477911 7.367160 8.758054 29 C 6.285010 9.377173 12.187264 5.945304 7.799731 30 C 6.760639 10.285032 13.388224 7.151854 8.786921 31 C 8.185520 11.670912 14.634949 8.375267 10.025284 32 H 2.798284 2.369324 6.085633 3.310276 4.053126 33 H 3.249178 3.881922 7.411715 2.562341 2.075271 34 H 3.285814 2.290111 6.385463 3.356103 2.058563 35 H 4.398232 4.970758 6.939410 2.527165 5.177893 36 H 4.823028 3.939042 5.460970 3.117143 5.120726 37 H 3.893265 4.648714 7.089286 3.851014 5.910969 38 H 5.148864 4.564781 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330216 3.841815 40 H 6.966790 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600403 4.761935 5.377901 42 H 5.774121 3.070982 5.747810 4.832158 2.128911 43 H 2.450278 6.817142 11.100254 6.077168 6.606741 44 H 7.961939 6.111741 6.626652 4.581874 3.128245 45 H 4.438191 8.708943 12.648100 6.961367 8.002143 46 H 4.890286 7.381056 10.042020 3.835336 5.959706 47 H 6.784024 10.855432 14.481046 8.411775 9.678723 48 H 7.108609 9.844180 12.288031 6.099607 8.094220 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686507 12.799507 0.000000 10 C 3.187330 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823809 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362116 1.549720 13 C 4.629039 3.311612 4.122957 11.725942 1.531752 14 C 3.005536 5.364511 6.864064 10.068906 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286418 12.850323 2.570504 17 C 5.439020 3.599683 4.424610 12.080384 2.544383 18 C 1.375573 5.977273 7.784102 6.859462 4.378855 19 C 6.829909 5.038111 4.734647 14.139405 3.860907 20 C 6.781398 4.586029 4.859890 13.430811 3.839489 21 C 6.055178 2.199263 1.323437 12.334718 3.505948 22 C 2.314529 6.419673 7.936226 7.769217 4.751673 23 C 7.359309 5.197678 4.985594 14.379802 4.327127 24 C 2.448262 6.698677 8.664250 5.391958 5.478791 25 C 6.425599 1.323645 1.353426 11.809754 4.038820 26 C 3.733891 7.902020 9.787756 4.832195 6.777294 27 C 2.826343 6.475897 8.609940 4.833400 5.519634 28 C 4.869046 8.759634 10.727535 3.509554 7.870323 29 C 4.210434 7.492833 9.660656 3.510671 6.812404 30 C 5.062384 8.579479 10.672156 2.592225 7.888491 31 C 6.457100 9.711891 11.821858 1.163351 9.204208 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984710 2.715734 4.210111 9.390213 2.164436 34 H 4.006463 3.298482 3.917984 11.021379 2.202750 35 H 2.762021 5.289913 7.049375 9.265168 2.817257 36 H 4.038942 5.458575 6.746757 11.018837 2.762237 37 H 3.254811 6.374604 7.828946 10.142601 3.496949 38 H 3.747767 1.949214 4.037705 9.598354 1.929525 39 H 5.196232 3.508268 4.763616 11.353377 2.707017 40 H 7.574470 5.860606 5.259347 14.997479 4.724718 41 H 7.517729 5.178751 5.468254 13.819573 4.711136 42 H 6.390448 3.226984 2.153410 12.946229 3.905677 43 H 3.358199 7.254511 8.675267 7.739529 5.764974 44 H 7.139378 2.102542 2.149113 11.998480 4.873259 45 H 4.092926 8.328572 10.065702 5.636323 7.080231 46 H 2.449506 5.703967 7.892020 5.655193 4.724458 47 H 5.836264 9.723336 11.632863 3.489454 8.857166 48 H 4.844463 7.616627 9.834365 3.491472 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638535 1.395847 3.606759 4.887931 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795440 2.440053 4.672057 6.148683 21 C 4.801591 2.524179 3.399574 5.990563 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186953 6.519529 24 C 4.923101 5.511377 6.978105 5.317743 3.577391 25 C 5.569735 3.464775 4.004746 6.468801 6.134983 26 C 6.153052 6.667065 8.284595 6.581815 4.721999 27 C 5.197016 5.739637 6.963625 5.365317 4.113422 28 C 7.342569 7.790691 9.377595 7.654232 5.969711 29 C 6.558455 7.010432 8.228380 6.631785 5.498997 30 C 7.519751 7.943274 9.356033 7.678965 6.297372 31 C 8.893007 9.264979 10.649476 8.982338 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169428 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648163 6.477662 41 H 5.618509 5.708876 3.426470 5.373879 7.003763 42 H 4.965363 2.862824 3.707337 6.236394 5.560431 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339441 6.858998 8.567870 6.881369 4.849454 46 H 4.541332 5.121001 6.101643 4.615302 3.704765 47 H 8.284757 8.705064 10.370767 8.626204 6.868522 48 H 7.023324 7.435388 8.466952 6.967773 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429734 4.095831 6.828484 4.139495 4.715406 22 C 6.643321 7.240933 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227315 9.083150 25 C 4.593752 4.088119 7.273506 5.190211 4.735628 26 C 9.101696 9.074450 2.508411 10.468751 10.447216 27 C 8.044982 7.455833 2.477827 9.343361 8.831465 28 C 10.286773 10.054020 3.777594 11.643890 11.437170 29 C 9.360569 8.614043 3.757830 10.638854 9.975594 30 C 10.406322 9.851858 4.267277 11.724805 11.227262 31 C 11.745572 11.060551 5.696124 13.047266 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599310 5.447252 5.719866 34 H 2.911257 4.165834 4.695162 4.192881 5.161620 35 H 4.560452 3.809867 4.072293 5.582874 4.971211 36 H 3.376471 2.978587 5.339538 4.162209 3.832175 37 H 4.562153 4.610650 4.326326 5.529884 5.567503 38 H 3.982752 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335992 4.593899 7.095305 3.970985 5.093093 43 H 7.561441 8.276809 2.219177 8.915178 9.544866 44 H 5.474724 4.613429 7.991497 5.950034 5.147265 45 H 9.242328 9.483055 2.740983 10.614337 10.832011 46 H 7.264326 6.481478 2.664157 8.516893 7.845686 47 H 11.229208 11.091936 4.655977 12.595952 12.474308 48 H 9.686976 8.682656 4.627605 10.907024 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711888 8.830622 0.000000 24 C 7.844013 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229357 7.989406 0.000000 26 C 8.942867 3.031957 11.056214 1.403336 9.161430 27 C 7.959583 3.767478 9.665125 1.403399 7.749002 28 C 9.986191 4.413396 12.144654 2.424900 9.992336 29 C 9.112872 4.950853 10.887350 2.425464 8.710061 30 C 10.065830 5.213671 12.071546 2.799734 9.789909 31 C 11.299297 6.618849 13.330884 4.228608 10.873278 32 H 4.795748 4.234698 4.850845 5.688860 5.923270 33 H 3.249441 3.771208 6.102926 4.611372 3.889071 34 H 2.646911 4.481985 5.145506 5.960045 4.132204 35 H 6.301967 4.868511 5.727057 4.860586 6.450388 36 H 5.962364 5.803520 4.328060 6.373981 6.413523 37 H 6.875242 4.699522 5.950571 5.373739 7.496200 38 H 3.673777 5.579374 5.080084 5.528072 3.133727 39 H 4.563265 7.204540 3.375758 7.307361 4.117123 40 H 4.626094 8.524117 2.163803 9.959941 5.920995 41 H 5.528895 9.387548 2.146254 9.745196 5.216012 42 H 1.080780 6.910112 4.801635 8.229443 3.148696 43 H 7.575063 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478229 5.777504 8.570713 1.081153 45 H 9.127111 2.741348 11.320249 2.164144 9.570442 46 H 7.298261 4.026473 8.742694 2.147549 6.978032 47 H 10.871461 5.079608 13.145594 3.409910 10.937024 48 H 9.411609 5.892242 11.021971 3.410703 8.778563 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385450 33 H 5.716854 4.881170 6.806507 6.119027 6.982095 34 H 7.005532 6.401297 8.222843 7.712990 8.537692 35 H 6.182638 4.658031 7.120296 5.838366 6.975630 36 H 7.659278 6.337891 8.712958 7.571461 8.677671 37 H 6.512125 5.578446 7.609187 6.822855 7.747776 38 H 6.868404 5.147585 7.712169 6.221540 7.433787 39 H 8.701831 6.876633 9.572257 7.940958 9.237192 40 H 11.144830 10.183108 12.369357 11.506586 12.538437 41 H 11.132190 9.361910 12.046645 10.424371 11.727796 42 H 9.263503 8.506323 10.389199 9.717917 10.598521 43 H 2.930089 4.310248 4.261863 5.311689 5.293934 44 H 9.745316 8.179818 10.467792 9.021966 10.139110 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306841 0.000000 34 H 9.899870 2.580933 1.778833 0.000000 35 H 8.215285 3.061753 4.278844 4.722918 0.000000 36 H 9.952633 2.503039 4.740266 4.524236 1.775893 37 H 9.054267 2.485513 4.903849 4.855916 1.774415 38 H 8.597637 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624588 3.483933 40 H 13.887846 4.520673 6.126479 4.665779 6.465091 41 H 12.858143 5.798298 6.571791 6.165767 5.526655 42 H 11.880071 4.722937 3.644495 2.545669 6.708017 43 H 6.628311 5.173742 4.587991 5.247684 5.931137 44 H 11.127798 6.856601 4.778549 5.183767 7.046711 45 H 4.583595 6.844426 5.935900 7.032752 6.641473 46 H 4.599186 5.558215 4.377795 5.886590 3.815852 47 H 2.672599 8.958693 7.704848 9.070991 8.136032 48 H 2.673289 8.038518 6.602122 8.237537 6.064607 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659056 2.402308 0.000000 40 H 4.978531 6.192725 6.007488 4.954014 0.000000 41 H 4.495358 6.265500 4.738739 2.502602 4.302423 42 H 6.196416 7.013968 4.498290 5.230509 4.220463 43 H 6.849894 5.676922 6.556541 8.259588 9.368177 44 H 7.089119 8.242356 3.652966 4.475308 6.711773 45 H 7.968173 6.712065 7.407117 9.221828 11.202933 46 H 5.510535 4.979328 4.222151 5.847607 9.407388 47 H 9.698081 8.517415 8.749441 10.635282 13.285135 48 H 7.819010 7.243617 6.302766 7.904249 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430398 7.574253 0.000000 44 H 5.422335 4.165623 9.274277 0.000000 45 H 11.588948 9.326873 2.285493 10.236656 0.000000 46 H 8.331788 7.907990 4.774916 7.380477 4.298010 47 H 13.104224 11.229846 4.720159 11.421554 2.460728 48 H 10.349790 10.106350 6.331257 8.969568 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569823406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026856391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3474. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3474. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2453 946. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000863 -0.000001410 -0.000001123 2 9 0.000000603 -0.000000845 0.000000737 3 9 -0.000000494 0.000000919 0.000001971 4 8 -0.000000426 0.000000650 0.000000386 5 7 0.000000412 -0.000000371 0.000001699 6 7 0.000000098 -0.000000183 -0.000001057 7 7 -0.000000098 0.000000235 0.000002087 8 7 0.000000278 -0.000000156 0.000003067 9 7 -0.000000550 0.000000701 -0.000002465 10 6 0.000000033 0.000000066 0.000000480 11 6 0.000000098 -0.000000132 -0.000000483 12 6 0.000000384 -0.000000521 0.000000909 13 6 -0.000000099 0.000000308 0.000000833 14 6 -0.000000349 0.000000457 -0.000001023 15 6 0.000000257 -0.000000519 -0.000000858 16 6 0.000000101 -0.000000200 0.000001050 17 6 -0.000000690 0.000001003 0.000001000 18 6 0.000000401 -0.000000634 -0.000001395 19 6 0.000000012 0.000000032 0.000001302 20 6 -0.000000768 0.000001188 0.000001525 21 6 0.000000523 -0.000000655 0.000002474 22 6 0.000000829 -0.000001308 -0.000001480 23 6 -0.000000378 0.000000731 0.000001550 24 6 0.000000159 -0.000000366 -0.000001650 25 6 -0.000000003 0.000000178 0.000002895 26 6 0.000000360 -0.000000786 -0.000002105 27 6 -0.000000310 0.000000310 -0.000001347 28 6 0.000000236 -0.000000542 -0.000002207 29 6 -0.000000549 0.000000603 -0.000001640 30 6 -0.000000233 0.000000181 -0.000002058 31 6 -0.000000333 0.000000484 -0.000002318 32 1 0.000000322 -0.000000532 -0.000000500 33 1 0.000000429 -0.000000620 0.000000688 34 1 0.000000700 -0.000001033 0.000000833 35 1 -0.000000608 0.000000853 -0.000001049 36 1 -0.000000524 0.000000726 -0.000000749 37 1 -0.000000272 0.000000300 -0.000001658 38 1 -0.000000386 0.000000687 0.000001005 39 1 -0.000000836 0.000001357 0.000001002 40 1 0.000000316 -0.000000359 0.000001455 41 1 -0.000001074 0.000001745 0.000001684 42 1 0.000000801 -0.000001094 0.000002394 43 1 0.000001107 -0.000001769 -0.000001689 44 1 -0.000000296 0.000000658 0.000003287 45 1 0.000000766 -0.000001307 -0.000002303 46 1 -0.000000452 0.000000647 -0.000001049 47 1 0.000000445 -0.000000822 -0.000002665 48 1 -0.000000803 0.000001146 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000023 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -2.68D-11 DEPred=-3.74D-12 R= 7.17D+00 Trust test= 7.17D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00260 0.00348 0.00382 0.00586 Eigenvalues --- 0.00733 0.01013 0.01253 0.01442 0.01518 Eigenvalues --- 0.01816 0.01903 0.01913 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02213 0.02222 Eigenvalues --- 0.02243 0.02244 0.02258 0.02270 0.02391 Eigenvalues --- 0.02458 0.02510 0.02514 0.02790 0.04046 Eigenvalues --- 0.04860 0.05112 0.05217 0.05591 0.05650 Eigenvalues --- 0.05689 0.05786 0.06146 0.06647 0.06848 Eigenvalues --- 0.07815 0.08041 0.08450 0.09167 0.12680 Eigenvalues --- 0.14136 0.15145 0.15607 0.15954 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16059 0.16089 0.16278 0.16462 0.17185 Eigenvalues --- 0.17422 0.19790 0.20714 0.21737 0.22135 Eigenvalues --- 0.22624 0.22740 0.23210 0.23864 0.24009 Eigenvalues --- 0.24497 0.24712 0.24929 0.24981 0.25023 Eigenvalues --- 0.25250 0.25613 0.25877 0.26589 0.27391 Eigenvalues --- 0.28268 0.28848 0.29841 0.31414 0.32152 Eigenvalues --- 0.32742 0.33678 0.34209 0.34409 0.34445 Eigenvalues --- 0.34457 0.34615 0.34880 0.35210 0.35340 Eigenvalues --- 0.35364 0.35387 0.35466 0.35520 0.35557 Eigenvalues --- 0.35792 0.35906 0.35989 0.36063 0.36446 Eigenvalues --- 0.37072 0.41248 0.41837 0.42330 0.42786 Eigenvalues --- 0.43813 0.44786 0.45015 0.45399 0.45919 Eigenvalues --- 0.46509 0.46565 0.47069 0.47466 0.47636 Eigenvalues --- 0.48888 0.49369 0.49663 0.50129 0.52382 Eigenvalues --- 0.52889 0.53798 0.55162 0.56978 0.60671 Eigenvalues --- 0.63477 0.66705 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.13463190D-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= 1.50422810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 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-0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? 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=-5.417078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645145 2.625603 2 9 0 -3.560380 -0.997019 1.758470 3 9 0 -6.956542 -0.901352 -1.468931 4 8 0 -0.770053 0.266321 -1.211791 5 7 0 -2.127408 1.985370 0.758428 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847146 2.694282 -0.356586 8 7 0 -3.715115 3.485906 0.629574 9 7 0 8.604794 0.948120 -1.738051 10 6 0 -1.495739 -0.219748 -0.106956 11 6 0 -0.874993 -1.587791 0.300830 12 6 0 -1.371145 0.792301 1.060033 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802832 -2.540070 -0.894116 15 6 0 0.486434 -1.413603 0.912339 16 6 0 -3.933701 -0.792075 0.472935 17 6 0 -3.419122 -0.218009 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960544 0.168019 20 6 0 -4.754766 -0.376497 -2.130776 21 6 0 -3.248264 2.459382 1.322238 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745291 -1.148031 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827837 3.582710 -0.387838 26 6 0 5.135991 -0.650147 1.222195 27 6 0 3.975494 -0.100830 -0.826436 28 6 0 6.337636 -0.258616 0.653759 29 6 0 5.172002 0.291885 -1.406228 30 6 0 6.360793 0.216247 -0.666393 31 6 0 7.597633 0.619491 -1.257412 32 1 0 -1.535689 -2.012695 1.063691 33 1 0 -0.318978 1.059878 1.182452 34 1 0 -1.749375 0.384432 1.996075 35 1 0 -0.130772 -2.138363 -1.653798 36 1 0 -1.793461 -2.675398 -1.336223 37 1 0 -0.427959 -3.516452 -0.576254 38 1 0 -0.979127 1.217309 -1.286382 39 1 0 -2.687001 0.064194 -2.521125 40 1 0 -5.989051 -1.246845 0.931395 41 1 0 -5.092936 -0.218773 -3.149155 42 1 0 -3.672751 2.036732 2.221828 43 1 0 3.089898 -1.218583 3.241061 44 1 0 -2.894410 4.325747 -1.170370 45 1 0 5.135250 -1.030812 2.238661 46 1 0 3.048566 -0.045086 -1.387215 47 1 0 7.260733 -0.322610 1.220841 48 1 0 5.194269 0.659037 -2.427349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550903 4.266662 6.300970 0.000000 5 N 4.998591 3.456608 6.051019 2.946066 0.000000 6 N 2.562269 5.329825 8.685254 3.058427 4.811620 7 N 5.874084 4.586320 6.346008 2.790430 1.350688 8 N 7.092973 4.625469 5.844537 4.736005 2.188384 9 N 9.346484 12.806275 15.673167 9.414327 11.067450 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594511 2.912427 6.360879 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952457 4.125687 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249438 9.941112 4.299885 5.628178 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881056 3.497773 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043649 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616402 11.075405 5.078020 6.588534 25 C 7.018637 5.110497 6.190459 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453337 7.740671 27 C 4.966001 8.017125 10.980121 4.775302 6.641494 28 C 6.079131 9.986809 13.477912 7.367162 8.758048 29 C 6.285008 9.377157 12.187261 5.945290 7.799680 30 C 6.760637 10.285020 13.388223 7.151848 8.786892 31 C 8.185519 11.670900 14.634948 8.375260 10.025251 32 H 2.798282 2.369323 6.085631 3.310277 4.053128 33 H 3.249190 3.881921 7.411715 2.562343 2.075271 34 H 3.285824 2.290110 6.385460 3.356103 2.058564 35 H 4.398228 4.970760 6.939417 2.527164 5.177892 36 H 4.823024 3.939046 5.460976 3.117139 5.120727 37 H 3.893256 4.648715 7.089289 3.851014 5.910969 38 H 5.148872 4.564783 6.344410 0.976553 2.467735 39 H 6.424230 4.494874 4.502041 2.330215 3.841813 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377900 42 H 5.774132 3.070989 5.747810 4.832158 2.128912 43 H 2.450279 6.817138 11.100253 6.077175 6.606744 44 H 7.961950 6.111747 6.626660 4.581872 3.128245 45 H 4.438191 8.708945 12.648101 6.961378 8.002166 46 H 4.890284 7.381036 10.042015 3.835310 5.959635 47 H 6.784024 10.855430 14.481047 8.411781 9.678729 48 H 7.108607 9.844160 12.288027 6.099586 8.094152 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686467 12.799459 0.000000 10 C 3.187325 2.945738 4.381778 10.297823 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560157 2.418866 3.596525 10.362090 1.549720 13 C 4.629036 3.311614 4.122961 11.725935 1.531752 14 C 3.005541 5.364510 6.864066 10.068919 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498527 4.146866 4.286424 12.850315 2.570504 17 C 5.439020 3.599685 4.424612 12.080381 2.544383 18 C 1.375573 5.977264 7.784092 6.859462 4.378853 19 C 6.829907 5.038115 4.734654 14.139398 3.860908 20 C 6.781399 4.586031 4.859893 13.430811 3.839489 21 C 6.055167 2.199263 1.323437 12.334677 3.505949 22 C 2.314530 6.419675 7.936227 7.769215 4.751676 23 C 7.359308 5.197681 4.985599 14.379800 4.327128 24 C 2.448262 6.698659 8.664230 5.391958 5.478786 25 C 6.425586 1.323645 1.353426 11.809707 4.038821 26 C 3.733888 7.902022 9.787758 4.832195 6.777295 27 C 2.826346 6.475843 8.609884 4.833400 5.519618 28 C 4.869044 8.759627 10.727527 3.509554 7.870322 29 C 4.210436 7.492776 9.660595 3.510671 6.812389 30 C 5.062384 8.579446 10.672119 2.592225 7.888482 31 C 6.457101 9.711853 11.821815 1.163351 9.204199 32 H 3.327824 4.926441 5.930681 10.929116 2.141651 33 H 2.984696 2.715734 4.210111 9.390183 2.164436 34 H 4.006454 3.298482 3.917985 11.021354 2.202750 35 H 2.762025 5.289911 7.049376 9.265182 2.817257 36 H 4.038946 5.458574 6.746761 11.018850 2.762237 37 H 3.254819 6.374603 7.828949 10.142623 3.496949 38 H 3.747759 1.949211 4.037703 9.598334 1.929526 39 H 5.196232 3.508268 4.763616 11.353377 2.707017 40 H 7.574467 5.860610 5.259355 14.997471 4.724718 41 H 7.517731 5.178753 5.468257 13.819576 4.711136 42 H 6.390438 3.226984 2.153410 12.946190 3.905678 43 H 3.358199 7.254515 8.675268 7.739525 5.764977 44 H 7.139365 2.102542 2.149113 11.998430 4.873259 45 H 4.092920 8.328595 10.065727 5.636324 7.080237 46 H 2.449513 5.703888 7.891941 5.655193 4.724434 47 H 5.836262 9.723342 11.632868 3.489455 8.857168 48 H 4.844467 7.616549 9.834281 3.491472 7.135313 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391991 5.858030 4.277854 2.217055 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801593 2.524179 3.399576 5.990566 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186957 6.519529 24 C 4.923101 5.511363 6.978101 5.317748 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134981 26 C 6.153049 6.667067 8.284596 6.581809 4.721997 27 C 5.197019 5.739599 6.963615 5.365340 4.113423 28 C 7.342567 7.790687 9.377594 7.654230 5.969709 29 C 6.558458 7.010395 8.228369 6.631807 5.498999 30 C 7.519752 7.943252 9.356027 7.678975 6.297372 31 C 8.893008 9.264955 10.649470 8.982351 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738430 3.884109 2.130352 3.602698 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708876 3.426470 5.373883 7.003765 42 H 4.965365 2.862825 3.707339 6.236398 5.560431 43 H 4.949912 5.357373 7.149927 5.830898 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979105 45 H 6.339435 6.859015 8.567874 6.881350 4.849449 46 H 4.541338 5.120946 6.101628 4.615340 3.704769 47 H 8.284754 8.705068 10.370769 8.626196 6.868520 48 H 7.023329 7.435338 8.466938 6.967806 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095832 6.828474 4.139499 4.715407 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875235 7.707174 1.467794 9.227311 9.083150 25 C 4.593758 4.088122 7.273497 5.190218 4.735632 26 C 9.101694 9.074453 2.508410 10.468750 10.447218 27 C 8.044970 7.455828 2.477827 9.343352 8.831462 28 C 10.286770 10.054022 3.777593 11.643888 11.437172 29 C 9.360558 8.614038 3.757829 10.638845 9.975591 30 C 10.406314 9.851857 4.267277 11.724799 11.227262 31 C 11.745564 11.060549 5.696124 13.047260 12.423224 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599300 5.447252 5.719866 34 H 2.911255 4.165832 4.695154 4.192878 5.161617 35 H 4.560456 3.809873 4.072295 5.582879 4.971217 36 H 3.376476 2.978589 5.339540 4.162215 3.832178 37 H 4.562155 4.610652 4.326330 5.529887 5.567506 38 H 3.982754 2.872308 4.854437 5.031121 4.184336 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335996 4.593898 7.095296 3.970988 5.093093 43 H 7.561440 8.276812 2.219176 8.915176 9.544867 44 H 5.474731 4.613433 7.991487 5.950041 5.147271 45 H 9.242330 9.483060 2.740982 10.614338 10.832014 46 H 7.264310 6.481469 2.664157 8.516881 7.845681 47 H 11.229208 11.091940 4.655976 12.595952 12.474312 48 H 9.686961 8.682648 4.627605 10.907013 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843994 2.536931 9.742246 0.000000 25 C 2.088776 7.646949 5.229362 7.989386 0.000000 26 C 8.942869 3.031959 11.056214 1.403336 9.161432 27 C 7.959532 3.767475 9.665120 1.403399 7.748945 28 C 9.986183 4.413396 12.144654 2.424900 9.992328 29 C 9.112817 4.950850 10.887345 2.425464 8.709998 30 C 10.065797 5.213669 12.071543 2.799734 9.789872 31 C 11.299259 6.618848 13.330881 4.228608 10.873235 32 H 4.795752 4.234697 4.850843 5.688860 5.923272 33 H 3.249441 3.771211 6.102926 4.611354 3.889070 34 H 2.646912 4.481986 5.145503 5.960032 4.132204 35 H 6.301968 4.868509 5.727063 4.860591 6.450387 36 H 5.962368 5.803519 4.328065 6.373986 6.413524 37 H 6.875244 4.699520 5.950574 5.373749 7.496201 38 H 3.673775 5.579378 5.080087 5.528063 3.133725 39 H 4.563264 7.204544 3.375758 7.307363 4.117123 40 H 4.626099 8.524113 2.163803 9.959935 5.921002 41 H 5.528895 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910112 4.801636 8.229426 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440433 44 H 3.133947 8.478231 5.777512 8.570692 1.081153 45 H 9.127135 2.741352 11.320250 2.164144 9.570468 46 H 7.298189 4.026469 8.742686 2.147550 6.977949 47 H 10.871466 5.079609 13.145596 3.409910 10.937030 48 H 9.411536 5.892238 11.021965 3.410703 8.778477 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716857 4.881123 6.806501 6.118981 6.982068 34 H 7.005534 6.401263 8.222839 7.712956 8.537672 35 H 6.182630 4.658057 7.120293 5.838391 6.975641 36 H 7.659272 6.337912 8.712956 7.571482 8.677680 37 H 6.512116 5.578482 7.609186 6.822891 7.747794 38 H 6.868408 5.147554 7.712168 6.221508 7.433770 39 H 8.701835 6.876630 9.572261 7.940955 9.237192 40 H 11.144827 10.183098 12.369354 11.506575 12.538429 41 H 11.132194 9.361910 12.046648 10.424372 11.727799 42 H 9.263505 8.506276 10.389193 9.717867 10.598490 43 H 2.930092 4.310242 4.261863 5.311682 5.293929 44 H 9.745318 8.179759 10.467784 9.021900 10.139071 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295758 3.306841 0.000000 34 H 9.899847 2.580934 1.778833 0.000000 35 H 8.215298 3.061753 4.278841 4.722917 0.000000 36 H 9.952645 2.503040 4.740265 4.524237 1.775893 37 H 9.054287 2.485512 4.903848 4.855916 1.774415 38 H 8.597618 4.033056 2.560415 3.472967 3.480695 39 H 10.376850 4.299987 4.507261 4.624586 3.483937 40 H 13.887839 4.520671 6.126478 4.665776 6.465096 41 H 12.858146 5.798296 6.571792 6.165765 5.526662 42 H 11.880035 4.722942 3.644495 2.545670 6.708019 43 H 6.628307 5.173742 4.587994 5.247686 5.931135 44 H 11.127752 6.856603 4.778548 5.183768 7.046710 45 H 4.583596 6.844420 5.935922 7.032768 6.641453 46 H 4.599187 5.558221 4.377726 5.886542 3.815897 47 H 2.672600 8.958690 7.704853 9.070994 8.136022 48 H 2.673289 8.038523 6.602062 8.237492 6.064643 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115730 4.659058 2.402311 0.000000 40 H 4.978537 6.192728 6.007490 4.954014 0.000000 41 H 4.495361 6.265503 4.738743 2.502602 4.302423 42 H 6.196421 7.013972 4.498289 5.230508 4.220467 43 H 6.849893 5.676920 6.556545 8.259592 9.368173 44 H 7.089121 8.242357 3.652965 4.475309 6.711781 45 H 7.968155 6.712038 7.407131 9.221834 11.202933 46 H 5.510569 4.979384 4.222099 5.847600 9.407375 47 H 9.698073 8.517403 8.749446 10.635287 13.285134 48 H 7.819040 7.243667 6.302721 7.904243 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430401 7.574255 0.000000 44 H 5.422340 4.165623 9.274280 0.000000 45 H 11.588951 9.326897 2.285504 10.236682 0.000000 46 H 8.331786 7.907925 4.774908 7.380391 4.298009 47 H 13.104228 11.229851 4.720162 11.421560 2.460729 48 H 10.349790 10.106282 6.331249 8.969475 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573145345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030178381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2331 2245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000909 -0.000001378 -0.000001048 2 9 0.000000595 -0.000000851 0.000000726 3 9 -0.000000486 0.000000915 0.000001966 4 8 -0.000000357 0.000000578 0.000000537 5 7 0.000000293 -0.000000433 0.000002005 6 7 0.000000081 -0.000000163 -0.000001134 7 7 0.000000020 0.000000210 0.000002009 8 7 0.000000404 -0.000000462 0.000003217 9 7 -0.000000620 0.000000669 -0.000002428 10 6 -0.000000068 0.000000094 0.000000299 11 6 0.000000005 -0.000000175 -0.000000509 12 6 0.000000392 -0.000000576 0.000000926 13 6 -0.000000247 0.000000279 0.000000880 14 6 -0.000000361 0.000000484 -0.000001053 15 6 0.000000331 -0.000000497 -0.000000862 16 6 0.000000157 -0.000000133 0.000000833 17 6 -0.000000527 0.000000970 0.000001198 18 6 0.000000271 -0.000000665 -0.000001427 19 6 0.000000203 0.000000012 0.000001478 20 6 -0.000000659 0.000001245 0.000001420 21 6 0.000000410 -0.000000471 0.000002315 22 6 0.000000797 -0.000001339 -0.000001431 23 6 -0.000000568 0.000000688 0.000001584 24 6 0.000000192 -0.000000351 -0.000001593 25 6 -0.000000185 0.000000423 0.000002861 26 6 0.000000441 -0.000000762 -0.000002052 27 6 -0.000000254 0.000000320 -0.000001486 28 6 0.000000237 -0.000000519 -0.000002223 29 6 -0.000000531 0.000000592 -0.000001674 30 6 -0.000000301 0.000000159 -0.000002029 31 6 -0.000000249 0.000000510 -0.000002355 32 1 0.000000352 -0.000000533 -0.000000510 33 1 0.000000476 -0.000000624 0.000000694 34 1 0.000000730 -0.000000982 0.000000826 35 1 -0.000000612 0.000000843 -0.000001047 36 1 -0.000000493 0.000000731 -0.000000736 37 1 -0.000000273 0.000000301 -0.000001650 38 1 -0.000000451 0.000000683 0.000000974 39 1 -0.000000882 0.000001371 0.000000971 40 1 0.000000271 -0.000000363 0.000001426 41 1 -0.000001099 0.000001751 0.000001640 42 1 0.000000905 -0.000001076 0.000002283 43 1 0.000001083 -0.000001795 -0.000001658 44 1 -0.000000268 0.000000656 0.000003273 45 1 0.000000772 -0.000001265 -0.000002293 46 1 -0.000000472 0.000000618 -0.000001053 47 1 0.000000434 -0.000000801 -0.000002649 48 1 -0.000000799 0.000001111 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001111 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 0.000000043 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= 3.82D-11 DEPred=-5.42D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00244 0.00355 0.00393 0.00590 Eigenvalues --- 0.00730 0.01018 0.01304 0.01449 0.01518 Eigenvalues --- 0.01814 0.01903 0.01921 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02212 0.02222 Eigenvalues --- 0.02243 0.02244 0.02257 0.02270 0.02398 Eigenvalues --- 0.02467 0.02508 0.02514 0.02793 0.04048 Eigenvalues --- 0.04860 0.05121 0.05219 0.05608 0.05651 Eigenvalues --- 0.05688 0.05794 0.06183 0.06661 0.06858 Eigenvalues --- 0.07858 0.08049 0.08455 0.09171 0.12678 Eigenvalues --- 0.14260 0.15177 0.15573 0.15958 0.15994 Eigenvalues --- 0.16000 0.16004 0.16007 0.16008 0.16010 Eigenvalues --- 0.16057 0.16089 0.16286 0.16465 0.17188 Eigenvalues --- 0.17478 0.19816 0.20684 0.21841 0.22138 Eigenvalues --- 0.22648 0.22754 0.23201 0.23877 0.24034 Eigenvalues --- 0.24509 0.24713 0.24927 0.24984 0.25040 Eigenvalues --- 0.25246 0.25618 0.25877 0.26621 0.27395 Eigenvalues --- 0.28286 0.28857 0.29842 0.31418 0.32185 Eigenvalues --- 0.32754 0.33764 0.34209 0.34382 0.34448 Eigenvalues --- 0.34455 0.34617 0.34878 0.35189 0.35341 Eigenvalues --- 0.35362 0.35395 0.35466 0.35518 0.35558 Eigenvalues --- 0.35773 0.35904 0.35992 0.36063 0.36447 Eigenvalues --- 0.37079 0.41360 0.41867 0.42339 0.42789 Eigenvalues --- 0.43677 0.44773 0.45039 0.45411 0.46023 Eigenvalues --- 0.46525 0.46700 0.47195 0.47465 0.47666 Eigenvalues --- 0.48903 0.49370 0.49722 0.50232 0.52371 Eigenvalues --- 0.52967 0.53831 0.55256 0.56970 0.60726 Eigenvalues --- 0.63545 0.66770 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.61794083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29167 0.70833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 0.00000 -0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 -0.00000 0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 0.00000 1.85764 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 0.00000 1.90216 A23 1.88287 -0.00000 -0.00000 0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 -0.00000 0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 0.00000 2.15555 A42 2.13205 0.00000 -0.00000 0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 0.00000 -0.00000 0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 0.00000 -0.00000 2.07401 A47 2.20713 -0.00000 0.00000 -0.00000 0.00000 2.20713 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 -0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 -0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 0.00000 2.08204 A65 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 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-2.98657 D43 1.21571 -0.00000 0.00000 -0.00000 0.00000 1.21571 D44 -0.89406 0.00000 0.00000 -0.00000 0.00000 -0.89406 D45 -0.88365 0.00000 0.00000 -0.00000 0.00000 -0.88364 D46 -2.96455 -0.00000 0.00000 -0.00000 0.00000 -2.96455 D47 1.20887 0.00000 0.00000 -0.00000 0.00000 1.20887 D48 -3.05210 -0.00000 0.00000 -0.00000 0.00000 -3.05210 D49 0.07975 -0.00000 0.00000 -0.00000 0.00000 0.07975 D50 1.16110 -0.00000 0.00000 -0.00000 0.00000 1.16110 D51 -1.99023 -0.00000 0.00000 -0.00000 0.00000 -1.99023 D52 -0.95029 0.00000 0.00000 -0.00000 0.00000 -0.95029 D53 2.18157 0.00000 0.00000 -0.00000 0.00000 2.18157 D54 1.11608 -0.00000 -0.00000 0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 -0.00000 0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 -0.00000 0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 -0.00000 0.00000 -0.00000 -1.05167 D58 3.13340 0.00000 -0.00000 0.00000 -0.00000 3.13340 D59 1.04022 0.00000 -0.00000 0.00000 -0.00000 1.04022 D60 -3.12111 -0.00000 -0.00000 0.00000 -0.00000 -3.12111 D61 1.06397 -0.00000 -0.00000 0.00000 -0.00000 1.06397 D62 -1.02922 -0.00000 -0.00000 0.00000 -0.00000 -1.02922 D63 1.88208 -0.00000 -0.00001 0.00000 -0.00001 1.88207 D64 -1.24613 -0.00000 -0.00001 0.00000 -0.00001 -1.24614 D65 -2.23630 -0.00000 -0.00001 0.00000 -0.00001 -2.23631 D66 0.91868 -0.00000 -0.00001 0.00000 -0.00001 0.91867 D67 -0.15211 -0.00000 -0.00001 0.00000 -0.00001 -0.15211 D68 3.00287 -0.00000 -0.00001 0.00000 -0.00001 3.00287 D69 -0.00574 -0.00000 0.00000 -0.00000 0.00000 -0.00574 D70 3.12762 0.00000 0.00000 -0.00000 0.00000 3.12762 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00460 0.00000 0.00000 -0.00000 0.00000 -0.00460 D73 -3.12992 0.00000 -0.00000 0.00000 -0.00000 -3.12992 D74 0.01843 -0.00000 -0.00000 0.00000 -0.00000 0.01843 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D77 3.13657 0.00000 -0.00000 0.00000 -0.00000 3.13657 D78 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13605 -0.00000 -0.00000 0.00000 -0.00000 -3.13605 D81 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D82 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D83 3.13563 0.00000 -0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 -0.00000 0.00000 -0.00633 D85 0.00323 0.00000 -0.00000 0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 -0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 -0.00000 0.00000 3.12984 D88 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D89 -2.96345 -0.00000 -0.00002 -0.00000 -0.00002 -2.96347 D90 0.18049 -0.00000 -0.00002 -0.00000 -0.00002 0.18046 D91 0.19368 -0.00000 -0.00003 -0.00000 -0.00003 0.19366 D92 -2.94557 -0.00000 -0.00003 -0.00000 -0.00003 -2.94559 D93 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D96 3.13981 0.00000 -0.00000 0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 -0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 -0.00000 0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 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=-1.617189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645136 2.625602 2 9 0 -3.560382 -0.997026 1.758465 3 9 0 -6.956538 -0.901355 -1.468942 4 8 0 -0.770052 0.266333 -1.211784 5 7 0 -2.127417 1.985369 0.758440 6 7 0 1.553465 -1.072888 0.258503 7 7 0 -1.847157 2.694287 -0.356571 8 7 0 -3.715130 3.485899 0.629591 9 7 0 8.604802 0.948095 -1.738060 10 6 0 -1.495739 -0.219743 -0.106953 11 6 0 -0.874991 -1.587786 0.300828 12 6 0 -1.371150 0.792302 1.060040 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802828 -2.540060 -0.894123 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792078 0.472931 17 6 0 -3.419120 -0.218001 -1.772634 18 6 0 2.652042 -0.969276 1.079840 19 6 0 -5.274920 -0.960550 0.168011 20 6 0 -4.754762 -0.376491 -2.130781 21 6 0 -3.248275 2.459374 1.322251 22 6 0 2.407036 -1.242429 2.403199 23 6 0 -5.662749 -0.745291 -1.148039 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827851 3.582711 -0.387820 26 6 0 5.135989 -0.650119 1.222204 27 6 0 3.975503 -0.100864 -0.826450 28 6 0 6.337636 -0.258594 0.653766 29 6 0 5.172012 0.291844 -1.406243 30 6 0 6.360798 0.216234 -0.666398 31 6 0 7.597640 0.619471 -1.257419 32 1 0 -1.535686 -2.012695 1.063686 33 1 0 -0.318984 1.059881 1.182461 34 1 0 -1.749379 0.384427 1.996081 35 1 0 -0.130769 -2.138349 -1.653803 36 1 0 -1.793456 -2.675389 -1.336230 37 1 0 -0.427952 -3.516443 -0.576265 38 1 0 -0.979131 1.217321 -1.286373 39 1 0 -2.686998 0.064207 -2.521123 40 1 0 -5.989051 -1.246856 0.931385 41 1 0 -5.092931 -0.218763 -3.149160 42 1 0 -3.672762 2.036718 2.221839 43 1 0 3.089897 -1.218576 3.241062 44 1 0 -2.894427 4.325751 -1.170348 45 1 0 5.135245 -1.030755 2.238681 46 1 0 3.048579 -0.045141 -1.387237 47 1 0 7.260729 -0.322565 1.220856 48 1 0 5.194284 0.658969 -2.427374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550897 4.266662 6.300971 0.000000 5 N 4.998584 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058429 4.811628 7 N 5.874077 4.586318 6.346005 2.790431 1.350688 8 N 7.092965 4.625465 5.844533 4.736006 2.188384 9 N 9.346485 12.806283 15.673168 9.414333 11.067474 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594504 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952460 4.125686 6.394053 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985434 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249441 9.941112 4.299884 5.628184 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881048 3.497770 5.730311 4.168015 1.341226 22 C 1.713114 6.007161 10.138359 5.043645 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616407 11.075405 5.078022 6.588545 25 C 7.018630 5.110493 6.190455 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453333 7.740668 27 C 4.966002 8.017135 10.980123 4.775313 6.641526 28 C 6.079131 9.986812 13.477911 7.367161 8.758050 29 C 6.285010 9.377168 12.187263 5.945300 7.799714 30 C 6.760638 10.285027 13.388224 7.151852 8.786911 31 C 8.185520 11.670907 14.634949 8.375265 10.025273 32 H 2.798283 2.369324 6.085632 3.310276 4.053127 33 H 3.249182 3.881921 7.411715 2.562341 2.075271 34 H 3.285817 2.290111 6.385462 3.356103 2.058563 35 H 4.398230 4.970759 6.939414 2.527164 5.177893 36 H 4.823026 3.939044 5.460973 3.117141 5.120727 37 H 3.893262 4.648714 7.089287 3.851014 5.910969 38 H 5.148867 4.564782 6.344408 0.976553 2.467736 39 H 6.424227 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038791 41 H 8.342800 5.199921 2.600402 4.761935 5.377900 42 H 5.774124 3.070985 5.747811 4.832159 2.128911 43 H 2.450278 6.817139 11.100253 6.077170 6.606741 44 H 7.961943 6.111743 6.626654 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961371 8.002148 46 H 4.890285 7.381050 10.042019 3.835328 5.959684 47 H 6.784024 10.855431 14.481046 8.411777 9.678723 48 H 7.108608 9.844174 12.288030 6.099601 8.094199 6 7 8 9 10 6 N 0.000000 7 N 5.112157 0.000000 8 N 6.976986 2.255768 0.000000 9 N 7.602104 10.686494 12.799490 0.000000 10 C 3.187328 2.945738 4.381778 10.297829 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560164 2.418867 3.596525 10.362107 1.549720 13 C 4.629038 3.311613 4.122959 11.725940 1.531752 14 C 3.005538 5.364510 6.864065 10.068910 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146863 4.286420 12.850320 2.570504 17 C 5.439020 3.599684 4.424611 12.080383 2.544383 18 C 1.375573 5.977270 7.784098 6.859462 4.378855 19 C 6.829908 5.038112 4.734650 14.139403 3.860907 20 C 6.781399 4.586029 4.859891 13.430812 3.839489 21 C 6.055174 2.199263 1.323437 12.334703 3.505948 22 C 2.314530 6.419674 7.936226 7.769216 4.751674 23 C 7.359309 5.197679 4.985595 14.379802 4.327128 24 C 2.448262 6.698671 8.664243 5.391958 5.478789 25 C 6.425595 1.323645 1.353426 11.809738 4.038820 26 C 3.733890 7.902019 9.787755 4.832195 6.777294 27 C 2.826344 6.475880 8.609922 4.833400 5.519628 28 C 4.869045 8.759630 10.727531 3.509554 7.870322 29 C 4.210434 7.492815 9.660637 3.510672 6.812399 30 C 5.062384 8.579468 10.672143 2.592225 7.888488 31 C 6.457101 9.711878 11.821843 1.163351 9.204205 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984705 2.715734 4.210111 9.390202 2.164436 34 H 4.006460 3.298482 3.917984 11.021370 2.202750 35 H 2.762022 5.289912 7.049376 9.265173 2.817257 36 H 4.038944 5.458574 6.746758 11.018842 2.762237 37 H 3.254814 6.374603 7.828947 10.142609 3.496949 38 H 3.747765 1.949213 4.037704 9.598347 1.929526 39 H 5.196232 3.508268 4.763616 11.353378 2.707017 40 H 7.574469 5.860607 5.259350 14.997476 4.724718 41 H 7.517730 5.178751 5.468255 13.819575 4.711136 42 H 6.390444 3.226984 2.153410 12.946215 3.905678 43 H 3.358199 7.254512 8.675267 7.739528 5.764974 44 H 7.139373 2.102542 2.149113 11.998463 4.873259 45 H 4.092924 8.328577 10.065707 5.636323 7.080232 46 H 2.449508 5.703943 7.891996 5.655193 4.724451 47 H 5.836264 9.723336 11.632862 3.489454 8.857166 48 H 4.844464 7.616603 9.834339 3.491473 7.135328 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391995 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511372 6.978104 5.317745 3.577391 25 C 5.569735 3.464775 4.004747 6.468801 6.134982 26 C 6.153051 6.667064 8.284595 6.581814 4.721999 27 C 5.197017 5.739624 6.963622 5.365324 4.113422 28 C 7.342568 7.790688 9.377595 7.654232 5.969710 29 C 6.558456 7.010420 8.228377 6.631792 5.498998 30 C 7.519751 7.943266 9.356031 7.678968 6.297372 31 C 8.893008 9.264971 10.649475 8.982342 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648165 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560431 43 H 4.949912 5.357371 7.149926 5.830899 3.498429 44 H 6.419689 4.447501 4.797093 7.182649 6.979107 45 H 6.339440 6.859002 8.567870 6.881364 4.849452 46 H 4.541334 5.120984 6.101639 4.615313 3.704766 47 H 8.284756 8.705064 10.370767 8.626203 6.868522 48 H 7.023325 7.435372 8.466948 6.967783 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095832 6.828480 4.139497 4.715406 22 C 6.643320 7.240933 1.373288 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707175 1.467795 9.227313 9.083150 25 C 4.593754 4.088120 7.273503 5.190213 4.735629 26 C 9.101695 9.074451 2.508411 10.468750 10.447217 27 C 8.044978 7.455832 2.477827 9.343358 8.831465 28 C 10.286772 10.054021 3.777593 11.643889 11.437171 29 C 9.360566 8.614042 3.757830 10.638851 9.975593 30 C 10.406319 9.851858 4.267277 11.724803 11.227262 31 C 11.745569 11.060551 5.696124 13.047264 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599306 5.447252 5.719866 34 H 2.911256 4.165833 4.695159 4.192880 5.161619 35 H 4.560454 3.809870 4.072293 5.582877 4.971214 36 H 3.376473 2.978588 5.339538 4.162212 3.832176 37 H 4.562154 4.610650 4.326327 5.529885 5.567504 38 H 3.982753 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593899 7.095301 3.970987 5.093094 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474726 4.613430 7.991494 5.950036 5.147267 45 H 9.242328 9.483057 2.740983 10.614336 10.832012 46 H 7.264321 6.481476 2.664157 8.516889 7.845685 47 H 11.229207 11.091938 4.655977 12.595952 12.474310 48 H 9.686971 8.682654 4.627605 10.907021 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844006 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229358 7.989399 0.000000 26 C 8.942866 3.031958 11.056214 1.403336 9.161429 27 C 7.959567 3.767477 9.665124 1.403399 7.748984 28 C 9.986186 4.413396 12.144654 2.424900 9.992331 29 C 9.112854 4.950852 10.887349 2.425464 8.710041 30 C 10.065818 5.213670 12.071545 2.799734 9.789896 31 C 11.299284 6.618849 13.330884 4.228608 10.873264 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771209 6.102926 4.611365 3.889071 34 H 2.646912 4.481985 5.145505 5.960040 4.132204 35 H 6.301968 4.868510 5.727060 4.860587 6.450388 36 H 5.962366 5.803519 4.328062 6.373983 6.413523 37 H 6.875243 4.699522 5.950572 5.373743 7.496200 38 H 3.673776 5.579376 5.080085 5.528069 3.133726 39 H 4.563265 7.204542 3.375758 7.307362 4.117123 40 H 4.626096 8.524115 2.163803 9.959939 5.920997 41 H 5.528895 9.387549 2.146254 9.745198 5.216013 42 H 1.080780 6.910111 4.801636 8.229436 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440432 44 H 3.133947 8.478229 5.777506 8.570705 1.081153 45 H 9.127116 2.741349 11.320249 2.164144 9.570448 46 H 7.298239 4.026472 8.742692 2.147550 6.978007 47 H 10.871460 5.079608 13.145595 3.409910 10.937023 48 H 9.411586 5.892241 11.021970 3.410703 8.778537 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131959 8.076764 7.510304 8.385451 33 H 5.716853 4.881154 6.806503 6.119012 6.982085 34 H 7.005531 6.401286 8.222840 7.712978 8.537685 35 H 6.182636 4.658039 7.120296 5.838374 6.975634 36 H 7.659277 6.337897 8.712958 7.571467 8.677674 37 H 6.512124 5.578457 7.609188 6.822867 7.747782 38 H 6.868405 5.147576 7.712168 6.221530 7.433781 39 H 8.701832 6.876633 9.572259 7.940958 9.237193 40 H 11.144829 10.183105 12.369355 11.506582 12.538434 41 H 11.132192 9.361911 12.046646 10.424372 11.727798 42 H 9.263501 8.506308 10.389195 9.717901 10.598510 43 H 2.930090 4.310246 4.261863 5.311687 5.293932 44 H 9.745315 8.179800 10.467788 9.021945 10.139097 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295776 3.306841 0.000000 34 H 9.899862 2.580934 1.778833 0.000000 35 H 8.215290 3.061753 4.278843 4.722918 0.000000 36 H 9.952637 2.503039 4.740265 4.524236 1.775893 37 H 9.054274 2.485512 4.903849 4.855916 1.774415 38 H 8.597631 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483935 40 H 13.887844 4.520672 6.126479 4.665778 6.465094 41 H 12.858145 5.798297 6.571791 6.165767 5.526659 42 H 11.880058 4.722939 3.644495 2.545670 6.708018 43 H 6.628310 5.173742 4.587992 5.247684 5.931136 44 H 11.127783 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844424 5.935905 7.032755 6.641468 46 H 4.599187 5.558217 4.377773 5.886575 3.815865 47 H 2.672600 8.958692 7.704848 9.070990 8.136029 48 H 2.673289 8.038519 6.602103 8.237523 6.064618 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115730 4.659057 2.402309 0.000000 40 H 4.978534 6.192726 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738740 2.502602 4.302423 42 H 6.196418 7.013970 4.498290 5.230509 4.220465 43 H 6.849894 5.676922 6.556542 8.259589 9.368175 44 H 7.089119 8.242356 3.652966 4.475308 6.711775 45 H 7.968168 6.712058 7.407121 9.221830 11.202932 46 H 5.510545 4.979345 4.222136 5.847606 9.407384 47 H 9.698079 8.517413 8.749442 10.635284 13.285134 48 H 7.819019 7.243632 6.302753 7.904248 11.831332 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430399 7.574253 0.000000 44 H 5.422335 4.165623 9.274278 0.000000 45 H 11.588949 9.326878 2.285496 10.236663 0.000000 46 H 8.331788 7.907970 4.774914 7.380451 4.298010 47 H 13.104226 11.229844 4.720160 11.421554 2.460728 48 H 10.349791 10.106328 6.331255 8.969540 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570987685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028020692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3422 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000872 -0.000001397 -0.000001106 2 9 0.000000602 -0.000000850 0.000000749 3 9 -0.000000483 0.000000919 0.000001971 4 8 -0.000000412 0.000000629 0.000000427 5 7 0.000000422 -0.000000337 0.000001670 6 7 0.000000096 -0.000000181 -0.000001057 7 7 -0.000000139 0.000000232 0.000002120 8 7 0.000000263 -0.000000172 0.000003080 9 7 -0.000000563 0.000000694 -0.000002459 10 6 0.000000010 0.000000098 0.000000433 11 6 0.000000109 -0.000000159 -0.000000493 12 6 0.000000384 -0.000000521 0.000000919 13 6 -0.000000110 0.000000303 0.000000835 14 6 -0.000000357 0.000000471 -0.000001018 15 6 0.000000254 -0.000000507 -0.000000867 16 6 0.000000116 -0.000000183 0.000001024 17 6 -0.000000655 0.000000995 0.000001022 18 6 0.000000408 -0.000000630 -0.000001386 19 6 0.000000014 0.000000026 0.000001307 20 6 -0.000000756 0.000001199 0.000001502 21 6 0.000000513 -0.000000669 0.000002479 22 6 0.000000822 -0.000001317 -0.000001501 23 6 -0.000000399 0.000000722 0.000001576 24 6 0.000000150 -0.000000364 -0.000001646 25 6 0.000000059 0.000000180 0.000002865 26 6 0.000000362 -0.000000776 -0.000002121 27 6 -0.000000274 0.000000306 -0.000001339 28 6 0.000000234 -0.000000531 -0.000002245 29 6 -0.000000540 0.000000606 -0.000001641 30 6 -0.000000241 0.000000176 -0.000002044 31 6 -0.000000347 0.000000481 -0.000002309 32 1 0.000000324 -0.000000534 -0.000000493 33 1 0.000000435 -0.000000629 0.000000688 34 1 0.000000703 -0.000001021 0.000000838 35 1 -0.000000610 0.000000853 -0.000001049 36 1 -0.000000523 0.000000724 -0.000000755 37 1 -0.000000272 0.000000295 -0.000001661 38 1 -0.000000408 0.000000679 0.000001002 39 1 -0.000000849 0.000001362 0.000000990 40 1 0.000000310 -0.000000358 0.000001450 41 1 -0.000001072 0.000001745 0.000001681 42 1 0.000000804 -0.000001103 0.000002400 43 1 0.000001097 -0.000001779 -0.000001680 44 1 -0.000000304 0.000000667 0.000003286 45 1 0.000000774 -0.000001311 -0.000002293 46 1 -0.000000459 0.000000650 -0.000001057 47 1 0.000000440 -0.000000828 -0.000002662 48 1 -0.000000801 0.000001145 -0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000021 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= -3.55D-11 DEPred=-1.62D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00260 0.00350 0.00380 0.00584 Eigenvalues --- 0.00733 0.01010 0.01234 0.01439 0.01518 Eigenvalues --- 0.01815 0.01904 0.01911 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02213 0.02222 Eigenvalues --- 0.02243 0.02244 0.02258 0.02270 0.02391 Eigenvalues --- 0.02455 0.02511 0.02517 0.02790 0.04046 Eigenvalues --- 0.04860 0.05112 0.05213 0.05586 0.05650 Eigenvalues --- 0.05688 0.05787 0.06138 0.06645 0.06869 Eigenvalues --- 0.07806 0.08039 0.08449 0.09168 0.12669 Eigenvalues --- 0.14093 0.15122 0.15585 0.15953 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16058 0.16086 0.16273 0.16464 0.17178 Eigenvalues --- 0.17415 0.19804 0.20723 0.21680 0.22129 Eigenvalues --- 0.22604 0.22737 0.23197 0.23859 0.23996 Eigenvalues --- 0.24494 0.24720 0.24929 0.24981 0.25027 Eigenvalues --- 0.25256 0.25619 0.25876 0.26583 0.27392 Eigenvalues --- 0.28282 0.28838 0.29833 0.31415 0.32143 Eigenvalues --- 0.32739 0.33667 0.34206 0.34404 0.34443 Eigenvalues --- 0.34456 0.34615 0.34878 0.35205 0.35341 Eigenvalues --- 0.35363 0.35382 0.35467 0.35519 0.35556 Eigenvalues --- 0.35804 0.35908 0.35991 0.36061 0.36452 Eigenvalues --- 0.37117 0.41225 0.41830 0.42329 0.42783 Eigenvalues --- 0.43728 0.44776 0.44972 0.45406 0.45901 Eigenvalues --- 0.46477 0.46551 0.47049 0.47465 0.47634 Eigenvalues --- 0.48883 0.49370 0.49648 0.50123 0.52385 Eigenvalues --- 0.52905 0.53807 0.55157 0.57008 0.60661 Eigenvalues --- 0.63436 0.66754 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.42983891D-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= 1.57921745D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 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-0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.672391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645146 2.625604 2 9 0 -3.560380 -0.997016 1.758471 3 9 0 -6.956542 -0.901353 -1.468930 4 8 0 -0.770053 0.266319 -1.211792 5 7 0 -2.127407 1.985371 0.758425 6 7 0 1.553462 -1.072890 0.258506 7 7 0 -1.847145 2.694281 -0.356589 8 7 0 -3.715114 3.485907 0.629569 9 7 0 8.604793 0.948124 -1.738050 10 6 0 -1.495739 -0.219749 -0.106956 11 6 0 -0.874993 -1.587791 0.300832 12 6 0 -1.371145 0.792302 1.060031 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802833 -2.540071 -0.894114 15 6 0 0.486434 -1.413603 0.912340 16 6 0 -3.933701 -0.792074 0.472936 17 6 0 -3.419122 -0.218011 -1.772633 18 6 0 2.652040 -0.969280 1.079842 19 6 0 -5.274921 -0.960544 0.168021 20 6 0 -4.754766 -0.376499 -2.130776 21 6 0 -3.248263 2.459383 1.322234 22 6 0 2.407036 -1.242437 2.403200 23 6 0 -5.662752 -0.745292 -1.148030 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827836 3.582710 -0.387843 26 6 0 5.135992 -0.650156 1.222192 27 6 0 3.975492 -0.100820 -0.826432 28 6 0 6.337637 -0.258624 0.653756 29 6 0 5.172000 0.291895 -1.406224 30 6 0 6.360792 0.216248 -0.666392 31 6 0 7.597632 0.619493 -1.257411 32 1 0 -1.535689 -2.012695 1.063693 33 1 0 -0.318977 1.059879 1.182450 34 1 0 -1.749374 0.384434 1.996075 35 1 0 -0.130772 -2.138366 -1.653797 36 1 0 -1.793461 -2.675400 -1.336221 37 1 0 -0.427960 -3.516453 -0.576251 38 1 0 -0.979127 1.217308 -1.286384 39 1 0 -2.687001 0.064190 -2.521125 40 1 0 -5.989051 -1.246843 0.931397 41 1 0 -5.092937 -0.218776 -3.149155 42 1 0 -3.672751 2.036734 2.221825 43 1 0 3.089898 -1.218584 3.241061 44 1 0 -2.894408 4.325746 -1.170375 45 1 0 5.135253 -1.030829 2.238655 46 1 0 3.048563 -0.045070 -1.387209 47 1 0 7.260735 -0.322625 1.220835 48 1 0 5.194266 0.659055 -2.427342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998593 3.456608 6.051019 2.946066 0.000000 6 N 2.562269 5.329825 8.685254 3.058427 4.811619 7 N 5.874085 4.586320 6.346009 2.790430 1.350688 8 N 7.092975 4.625469 5.844536 4.736005 2.188384 9 N 9.346484 12.806274 15.673167 9.414327 11.067447 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594513 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125687 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249438 9.941112 4.299885 5.628178 19 C 6.549094 2.338913 2.347543 4.868563 4.351303 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881058 3.497773 5.730312 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043650 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616401 11.075404 5.078020 6.588533 25 C 7.018639 5.110497 6.190460 3.988961 2.087109 26 C 4.704941 8.719793 12.390909 6.453338 7.740675 27 C 4.966000 8.017123 10.980120 4.775300 6.641487 28 C 6.079131 9.986810 13.477912 7.367163 8.758050 29 C 6.285008 9.377155 12.187260 5.945288 7.799673 30 C 6.760637 10.285020 13.388222 7.151847 8.786889 31 C 8.185519 11.670899 14.634948 8.375259 10.025248 32 H 2.798282 2.369323 6.085631 3.310277 4.053128 33 H 3.249192 3.881921 7.411715 2.562343 2.075271 34 H 3.285825 2.290110 6.385460 3.356103 2.058564 35 H 4.398227 4.970760 6.939417 2.527164 5.177892 36 H 4.823023 3.939047 5.460976 3.117139 5.120727 37 H 3.893255 4.648715 7.089289 3.851013 5.910969 38 H 5.148873 4.564783 6.344410 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330214 3.841813 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377900 42 H 5.774134 3.070987 5.747809 4.832158 2.128912 43 H 2.450279 6.817138 11.100253 6.077176 6.606745 44 H 7.961951 6.111747 6.626661 4.581872 3.128245 45 H 4.438191 8.708946 12.648101 6.961380 8.002173 46 H 4.890283 7.381032 10.042014 3.835305 5.959623 47 H 6.784024 10.855432 14.481048 8.411783 9.678734 48 H 7.108606 9.844157 12.288026 6.099583 8.094142 6 7 8 9 10 6 N 0.000000 7 N 5.112147 0.000000 8 N 6.976977 2.255768 0.000000 9 N 7.602105 10.686464 12.799456 0.000000 10 C 3.187324 2.945738 4.381778 10.297822 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560156 2.418866 3.596525 10.362088 1.549720 13 C 4.629036 3.311615 4.122960 11.725935 1.531752 14 C 3.005541 5.364510 6.864066 10.068920 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498526 4.146866 4.286424 12.850314 2.570504 17 C 5.439020 3.599686 4.424612 12.080381 2.544383 18 C 1.375573 5.977264 7.784092 6.859462 4.378853 19 C 6.829907 5.038116 4.734654 14.139398 3.860908 20 C 6.781398 4.586032 4.859893 13.430811 3.839489 21 C 6.055166 2.199263 1.323437 12.334674 3.505949 22 C 2.314530 6.419676 7.936228 7.769215 4.751676 23 C 7.359308 5.197682 4.985599 14.379799 4.327128 24 C 2.448262 6.698658 8.664229 5.391958 5.478785 25 C 6.425585 1.323645 1.353426 11.809704 4.038821 26 C 3.733888 7.902026 9.787762 4.832195 6.777296 27 C 2.826347 6.475836 8.609876 4.833400 5.519615 28 C 4.869044 8.759630 10.727530 3.509554 7.870322 29 C 4.210437 7.492769 9.660588 3.510672 6.812387 30 C 5.062384 8.579444 10.672116 2.592225 7.888481 31 C 6.457101 9.711850 11.821812 1.163351 9.204198 32 H 3.327824 4.926442 5.930681 10.929116 2.141651 33 H 2.984695 2.715734 4.210111 9.390180 2.164436 34 H 4.006453 3.298482 3.917985 11.021352 2.202750 35 H 2.762025 5.289911 7.049376 9.265183 2.817257 36 H 4.038946 5.458574 6.746760 11.018851 2.762237 37 H 3.254820 6.374603 7.828948 10.142625 3.496949 38 H 3.747759 1.949211 4.037703 9.598332 1.929526 39 H 5.196232 3.508269 4.763615 11.353377 2.707016 40 H 7.574467 5.860611 5.259355 14.997470 4.724718 41 H 7.517731 5.178754 5.468256 13.819576 4.711136 42 H 6.390437 3.226984 2.153410 12.946187 3.905678 43 H 3.358199 7.254516 8.675270 7.739524 5.764977 44 H 7.139364 2.102542 2.149113 11.998425 4.873259 45 H 4.092919 8.328602 10.065736 5.636324 7.080239 46 H 2.449514 5.703874 7.891928 5.655193 4.724430 47 H 5.836261 9.723347 11.632875 3.489455 8.857169 48 H 4.844468 7.616537 9.834269 3.491472 7.135310 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556423 3.638534 1.395847 3.606762 4.887932 18 C 3.664611 4.391991 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736304 4.795439 2.440053 4.672061 6.148683 21 C 4.801593 2.524180 3.399576 5.990565 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511362 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134981 26 C 6.153049 6.667069 8.284596 6.581806 4.721997 27 C 5.197020 5.739594 6.963613 5.365344 4.113423 28 C 7.342566 7.790688 9.377595 7.654229 5.969709 29 C 6.558459 7.010389 8.228368 6.631811 5.498999 30 C 7.519752 7.943250 9.356027 7.678976 6.297372 31 C 8.893009 9.264953 10.649470 8.982352 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738429 3.884109 2.130352 3.602698 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707338 6.236397 5.560431 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797096 7.182649 6.979105 45 H 6.339434 6.859021 8.567875 6.881345 4.849448 46 H 4.541340 5.120937 6.101625 4.615347 3.704769 47 H 8.284753 8.705072 10.370770 8.626193 6.868520 48 H 7.023330 7.435331 8.466936 6.967811 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429738 4.095831 6.828474 4.139499 4.715406 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875235 7.707174 1.467794 9.227310 9.083150 25 C 4.593758 4.088122 7.273496 5.190218 4.735632 26 C 9.101695 9.074454 2.508410 10.468750 10.447218 27 C 8.044969 7.455827 2.477827 9.343351 8.831462 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360556 8.614037 3.757829 10.638844 9.975590 30 C 10.406314 9.851857 4.267277 11.724799 11.227261 31 C 11.745563 11.060549 5.696124 13.047260 12.423224 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599300 5.447252 5.719866 34 H 2.911255 4.165832 4.695154 4.192878 5.161617 35 H 4.560456 3.809873 4.072295 5.582880 4.971217 36 H 3.376476 2.978588 5.339540 4.162215 3.832178 37 H 4.562155 4.610651 4.326330 5.529887 5.567505 38 H 3.982754 2.872309 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335994 4.593897 7.095296 3.970986 5.093092 43 H 7.561440 8.276813 2.219176 8.915176 9.544868 44 H 5.474731 4.613433 7.991487 5.950042 5.147272 45 H 9.242331 9.483060 2.740982 10.614338 10.832015 46 H 7.264308 6.481467 2.664157 8.516879 7.845679 47 H 11.229209 11.091941 4.655976 12.595953 12.474312 48 H 9.686959 8.682647 4.627605 10.907011 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843993 2.536931 9.742246 0.000000 25 C 2.088776 7.646950 5.229363 7.989385 0.000000 26 C 8.942873 3.031959 11.056215 1.403336 9.161436 27 C 7.959526 3.767474 9.665119 1.403399 7.748937 28 C 9.986186 4.413396 12.144654 2.424900 9.992331 29 C 9.112810 4.950849 10.887345 2.425463 8.709990 30 C 10.065795 5.213669 12.071543 2.799734 9.789869 31 C 11.299257 6.618847 13.330881 4.228608 10.873232 32 H 4.795751 4.234697 4.850843 5.688860 5.923272 33 H 3.249441 3.771212 6.102926 4.611353 3.889070 34 H 2.646912 4.481987 5.145503 5.960031 4.132204 35 H 6.301968 4.868509 5.727064 4.860591 6.450387 36 H 5.962367 5.803518 4.328065 6.373986 6.413524 37 H 6.875244 4.699519 5.950573 5.373750 7.496201 38 H 3.673775 5.579379 5.080087 5.528063 3.133725 39 H 4.563263 7.204545 3.375758 7.307362 4.117124 40 H 4.626098 8.524113 2.163803 9.959935 5.921002 41 H 5.528895 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910114 4.801635 8.229425 3.148697 43 H 7.575066 1.081149 9.802909 2.946119 8.440435 44 H 3.133947 8.478232 5.777512 8.570691 1.081153 45 H 9.127143 2.741353 11.320251 2.164144 9.570476 46 H 7.298177 4.026468 8.742685 2.147550 6.977936 47 H 10.871472 5.079610 13.145596 3.409910 10.937035 48 H 9.411525 5.892237 11.021963 3.410703 8.778464 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510307 8.385451 33 H 5.716860 4.881116 6.806503 6.118975 6.982066 34 H 7.005536 6.401258 8.222840 7.712951 8.537670 35 H 6.182628 4.658061 7.120292 5.838395 6.975642 36 H 7.659270 6.337915 8.712955 7.571485 8.677681 37 H 6.512113 5.578488 7.609183 6.822896 7.747796 38 H 6.868410 5.147549 7.712169 6.221504 7.433769 39 H 8.701835 6.876629 9.572261 7.940954 9.237192 40 H 11.144828 10.183097 12.369354 11.506574 12.538429 41 H 11.132194 9.361910 12.046649 10.424371 11.727799 42 H 9.263509 8.506270 10.389196 9.717861 10.598488 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745322 8.179750 10.467787 9.021891 10.139068 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295756 3.306841 0.000000 34 H 9.899846 2.580934 1.778833 0.000000 35 H 8.215299 3.061753 4.278841 4.722917 0.000000 36 H 9.952646 2.503040 4.740265 4.524237 1.775893 37 H 9.054289 2.485512 4.903848 4.855916 1.774415 38 H 8.597617 4.033056 2.560415 3.472966 3.480695 39 H 10.376850 4.299987 4.507261 4.624586 3.483937 40 H 13.887838 4.520671 6.126478 4.665776 6.465096 41 H 12.858146 5.798296 6.571792 6.165765 5.526662 42 H 11.880033 4.722941 3.644495 2.545670 6.708018 43 H 6.628306 5.173742 4.587996 5.247687 5.931134 44 H 11.127749 6.856603 4.778548 5.183768 7.046710 45 H 4.583596 6.844418 5.935929 7.032773 6.641448 46 H 4.599187 5.558222 4.377715 5.886534 3.815905 47 H 2.672600 8.958689 7.704858 9.070998 8.136019 48 H 2.673289 8.038524 6.602053 8.237486 6.064649 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659057 2.402311 0.000000 40 H 4.978538 6.192728 6.007490 4.954014 0.000000 41 H 4.495361 6.265502 4.738743 2.502602 4.302423 42 H 6.196420 7.013971 4.498289 5.230507 4.220466 43 H 6.849892 5.676919 6.556546 8.259593 9.368173 44 H 7.089120 8.242356 3.652964 4.475310 6.711782 45 H 7.968151 6.712031 7.407135 9.221834 11.202934 46 H 5.510575 4.979394 4.222091 5.847598 9.407373 47 H 9.698070 8.517399 8.749450 10.635288 13.285134 48 H 7.819045 7.243675 6.302715 7.904242 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430401 7.574257 0.000000 44 H 5.422341 4.165623 9.274281 0.000000 45 H 11.588951 9.326905 2.285507 10.236691 0.000000 46 H 8.331786 7.907914 4.774906 7.380377 4.298009 47 H 13.104229 11.229857 4.720163 11.421566 2.460729 48 H 10.349790 10.106273 6.331247 8.969461 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573482984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030515979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2521 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000910 -0.000001401 -0.000001085 2 9 0.000000602 -0.000000850 0.000000741 3 9 -0.000000485 0.000000916 0.000001969 4 8 -0.000000357 0.000000599 0.000000528 5 7 0.000000313 -0.000000376 0.000001897 6 7 0.000000058 -0.000000171 -0.000001123 7 7 -0.000000028 0.000000222 0.000002077 8 7 0.000000334 -0.000000372 0.000003245 9 7 -0.000000595 0.000000677 -0.000002440 10 6 -0.000000065 0.000000079 0.000000335 11 6 0.000000020 -0.000000137 -0.000000528 12 6 0.000000391 -0.000000570 0.000000940 13 6 -0.000000219 0.000000293 0.000000853 14 6 -0.000000353 0.000000479 -0.000001052 15 6 0.000000324 -0.000000496 -0.000000843 16 6 0.000000148 -0.000000151 0.000000868 17 6 -0.000000547 0.000000973 0.000001171 18 6 0.000000290 -0.000000677 -0.000001424 19 6 0.000000155 0.000000014 0.000001440 20 6 -0.000000686 0.000001233 0.000001438 21 6 0.000000460 -0.000000554 0.000002355 22 6 0.000000800 -0.000001324 -0.000001418 23 6 -0.000000528 0.000000701 0.000001577 24 6 0.000000200 -0.000000359 -0.000001601 25 6 -0.000000079 0.000000320 0.000002801 26 6 0.000000460 -0.000000760 -0.000002059 27 6 -0.000000241 0.000000334 -0.000001496 28 6 0.000000231 -0.000000494 -0.000002304 29 6 -0.000000452 0.000000589 -0.000001628 30 6 -0.000000236 0.000000186 -0.000002065 31 6 -0.000000412 0.000000458 -0.000002278 32 1 0.000000343 -0.000000538 -0.000000499 33 1 0.000000462 -0.000000627 0.000000691 34 1 0.000000726 -0.000000987 0.000000821 35 1 -0.000000617 0.000000841 -0.000001041 36 1 -0.000000497 0.000000727 -0.000000739 37 1 -0.000000272 0.000000298 -0.000001655 38 1 -0.000000442 0.000000680 0.000000971 39 1 -0.000000880 0.000001368 0.000000974 40 1 0.000000279 -0.000000361 0.000001431 41 1 -0.000001092 0.000001750 0.000001648 42 1 0.000000885 -0.000001070 0.000002300 43 1 0.000001088 -0.000001788 -0.000001656 44 1 -0.000000287 0.000000671 0.000003273 45 1 0.000000768 -0.000001278 -0.000002286 46 1 -0.000000478 0.000000627 -0.000001053 47 1 0.000000418 -0.000000815 -0.000002646 48 1 -0.000000815 0.000001117 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000029 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= 4.96D-11 DEPred=-4.67D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00248 0.00353 0.00375 0.00589 Eigenvalues --- 0.00729 0.01017 0.01288 0.01449 0.01518 Eigenvalues --- 0.01815 0.01903 0.01920 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02213 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02270 0.02397 Eigenvalues --- 0.02469 0.02508 0.02517 0.02792 0.04044 Eigenvalues --- 0.04860 0.05101 0.05217 0.05602 0.05650 Eigenvalues --- 0.05688 0.05789 0.06162 0.06655 0.06870 Eigenvalues --- 0.07843 0.08033 0.08453 0.09172 0.12662 Eigenvalues --- 0.14236 0.15173 0.15552 0.15957 0.15995 Eigenvalues --- 0.16000 0.16004 0.16007 0.16008 0.16010 Eigenvalues --- 0.16054 0.16086 0.16282 0.16466 0.17181 Eigenvalues --- 0.17458 0.19783 0.20708 0.21813 0.22129 Eigenvalues --- 0.22635 0.22750 0.23169 0.23874 0.24020 Eigenvalues --- 0.24494 0.24705 0.24927 0.24983 0.25042 Eigenvalues --- 0.25242 0.25621 0.25875 0.26589 0.27388 Eigenvalues --- 0.28299 0.28847 0.29833 0.31415 0.32180 Eigenvalues --- 0.32751 0.33756 0.34208 0.34380 0.34448 Eigenvalues --- 0.34455 0.34614 0.34876 0.35185 0.35341 Eigenvalues --- 0.35361 0.35396 0.35467 0.35517 0.35558 Eigenvalues --- 0.35787 0.35905 0.35996 0.36060 0.36447 Eigenvalues --- 0.37087 0.41272 0.41779 0.42328 0.42788 Eigenvalues --- 0.43633 0.44761 0.45016 0.45416 0.46036 Eigenvalues --- 0.46525 0.46689 0.47161 0.47466 0.47648 Eigenvalues --- 0.48913 0.49375 0.49713 0.50228 0.52386 Eigenvalues --- 0.52858 0.53831 0.55179 0.56993 0.60739 Eigenvalues --- 0.63508 0.66784 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.54615505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49634269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 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-0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.490649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645117 2.625602 2 9 0 -3.560386 -0.997032 1.758460 3 9 0 -6.956531 -0.901359 -1.468960 4 8 0 -0.770050 0.266351 -1.211773 5 7 0 -2.127429 1.985369 0.758459 6 7 0 1.553468 -1.072885 0.258501 7 7 0 -1.847172 2.694295 -0.356547 8 7 0 -3.715157 3.485883 0.629610 9 7 0 8.604814 0.948056 -1.738074 10 6 0 -1.495740 -0.219735 -0.106948 11 6 0 -0.874988 -1.587779 0.300825 12 6 0 -1.371157 0.792303 1.060052 13 6 0 -2.971507 -0.418693 -0.465825 14 6 0 -0.802822 -2.540045 -0.894131 15 6 0 0.486438 -1.413590 0.912335 16 6 0 -3.933701 -0.792080 0.472925 17 6 0 -3.419114 -0.217991 -1.772636 18 6 0 2.652045 -0.969269 1.079839 19 6 0 -5.274919 -0.960555 0.168000 20 6 0 -4.754754 -0.376484 -2.130788 21 6 0 -3.248296 2.459358 1.322266 22 6 0 2.407036 -1.242412 2.403199 23 6 0 -5.662744 -0.745292 -1.148051 24 6 0 3.938460 -0.572861 0.494675 25 6 0 -2.827875 3.582710 -0.387796 26 6 0 5.135989 -0.650087 1.222213 27 6 0 3.975514 -0.100904 -0.826466 28 6 0 6.337637 -0.258572 0.653772 29 6 0 5.172025 0.291794 -1.406263 30 6 0 6.360806 0.216214 -0.666407 31 6 0 7.597650 0.619441 -1.257431 32 1 0 -1.535682 -2.012694 1.063681 33 1 0 -0.318992 1.059887 1.182474 34 1 0 -1.749383 0.384422 1.996091 35 1 0 -0.130764 -2.138328 -1.653809 36 1 0 -1.793450 -2.675375 -1.336239 37 1 0 -0.427943 -3.516429 -0.576279 38 1 0 -0.979136 1.217338 -1.286359 39 1 0 -2.686991 0.064223 -2.521121 40 1 0 -5.989052 -1.246867 0.931369 41 1 0 -5.092920 -0.218753 -3.149167 42 1 0 -3.672782 2.036692 2.221850 43 1 0 3.089895 -1.218557 3.241063 44 1 0 -2.894454 4.325754 -1.170320 45 1 0 5.135240 -1.030690 2.238702 46 1 0 3.048594 -0.045205 -1.387262 47 1 0 7.260726 -0.322519 1.220871 48 1 0 5.194303 0.658888 -2.427405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550887 4.266660 6.300971 0.000000 5 N 4.998569 3.456600 6.051018 2.946067 0.000000 6 N 2.562269 5.329835 8.685254 3.058430 4.811640 7 N 5.874064 4.586312 6.346002 2.790433 1.350688 8 N 7.092952 4.625449 5.844518 4.736004 2.188384 9 N 9.346486 12.806296 15.673169 9.414340 11.067508 10 C 3.817420 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594491 2.912425 6.360880 2.408141 1.444407 13 C 4.996164 2.372487 4.137592 2.423249 2.826809 14 C 3.952466 4.125686 6.394048 2.824505 4.996500 15 C 1.749860 4.155265 7.831394 2.985431 4.290559 16 C 5.230959 1.354241 3.594490 3.737267 3.325413 17 C 6.230556 3.618770 3.615596 2.750762 3.595787 18 C 2.537308 6.249448 9.941112 4.299881 5.628191 19 C 6.549094 2.338913 2.347543 4.868563 4.351299 20 C 7.389887 4.115561 2.358248 4.139528 4.563873 21 C 5.881034 3.497756 5.730303 4.168013 1.341226 22 C 1.713114 6.007165 10.138359 5.043636 5.803888 23 C 7.500753 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616415 11.075405 5.078022 6.588561 25 C 7.018616 5.110482 6.190444 3.988962 2.087109 26 C 4.704941 8.719798 12.390907 6.453328 7.740668 27 C 4.966003 8.017150 10.980125 4.775324 6.641569 28 C 6.079132 9.986818 13.477911 7.367158 8.758058 29 C 6.285011 9.377183 12.187265 5.945312 7.799760 30 C 6.760639 10.285038 13.388224 7.151857 8.786939 31 C 8.185521 11.670919 14.634950 8.375271 10.025305 32 H 2.798285 2.369327 6.085633 3.310276 4.053126 33 H 3.249168 3.881922 7.411715 2.562338 2.075271 34 H 3.285802 2.290113 6.385468 3.356102 2.058564 35 H 4.398235 4.970759 6.939406 2.527165 5.177894 36 H 4.823031 3.939042 5.460966 3.117144 5.120726 37 H 3.893273 4.648716 7.089282 3.851014 5.910969 38 H 5.148856 4.564779 6.344405 0.976553 2.467738 39 H 6.424222 4.494874 4.502040 2.330217 3.841817 40 H 6.966791 2.577773 2.610932 5.841307 5.038787 41 H 8.342796 5.199921 2.600403 4.761935 5.377902 42 H 5.774110 3.070968 5.747802 4.832155 2.128911 43 H 2.450277 6.817142 11.100253 6.077160 6.606734 44 H 7.961929 6.111732 6.626641 4.581873 3.128245 45 H 4.438191 8.708942 12.648099 6.961361 8.002130 46 H 4.890287 7.381068 10.042022 3.835350 5.959745 47 H 6.784024 10.855434 14.481045 8.411771 9.678721 48 H 7.108610 9.844192 12.288033 6.099619 8.094260 6 7 8 9 10 6 N 0.000000 7 N 5.112170 0.000000 8 N 6.976998 2.255768 0.000000 9 N 7.602104 10.686533 12.799539 0.000000 10 C 3.187333 2.945738 4.381773 10.297839 0.000000 11 C 2.482803 4.439982 5.823805 10.022685 1.556649 12 C 3.560175 2.418867 3.596525 10.362131 1.549720 13 C 4.629040 3.311611 4.122948 11.725947 1.531752 14 C 3.005533 5.364511 6.864058 10.068898 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498533 4.146859 4.286406 12.850329 2.570503 17 C 5.439020 3.599684 4.424603 12.080385 2.544383 18 C 1.375573 5.977278 7.784108 6.859463 4.378856 19 C 6.829911 5.038108 4.734633 14.139409 3.860907 20 C 6.781397 4.586028 4.859880 13.430811 3.839489 21 C 6.055186 2.199263 1.323437 12.334745 3.505944 22 C 2.314529 6.419669 7.936223 7.769218 4.751670 23 C 7.359309 5.197676 4.985581 14.379804 4.327128 24 C 2.448262 6.698688 8.664264 5.391958 5.478793 25 C 6.425608 1.323645 1.353426 11.809785 4.038817 26 C 3.733892 7.902019 9.787758 4.832195 6.777293 27 C 2.826342 6.475928 8.609973 4.833400 5.519642 28 C 4.869046 8.759639 10.727544 3.509554 7.870324 29 C 4.210432 7.492866 9.660694 3.510672 6.812413 30 C 5.062384 8.579499 10.672181 2.592225 7.888496 31 C 6.457100 9.711914 11.821887 1.163351 9.204214 32 H 3.327823 4.926441 5.930672 10.929114 2.141651 33 H 2.984719 2.715734 4.210113 9.390230 2.164435 34 H 4.006468 3.298482 3.917984 11.021391 2.202751 35 H 2.762017 5.289915 7.049371 9.265160 2.817257 36 H 4.038940 5.458575 6.746749 11.018830 2.762237 37 H 3.254805 6.374605 7.828940 10.142588 3.496949 38 H 3.747772 1.949216 4.037704 9.598367 1.929525 39 H 5.196230 3.508271 4.763612 11.353378 2.707017 40 H 7.574473 5.860602 5.259332 14.997484 4.724718 41 H 7.517728 5.178751 5.468246 13.819571 4.711136 42 H 6.390454 3.226984 2.153410 12.946254 3.905672 43 H 3.358200 7.254505 8.675262 7.739532 5.764970 44 H 7.139387 2.102542 2.149113 11.998515 4.873256 45 H 4.092928 8.328559 10.065691 5.636322 7.080227 46 H 2.449503 5.704012 7.892065 5.655194 4.724472 47 H 5.836266 9.723334 11.632864 3.489454 8.857165 48 H 4.844461 7.616672 9.834415 3.491473 7.135346 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837529 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392001 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826878 20 C 4.736303 4.795441 2.440053 4.672054 6.148681 21 C 4.801588 2.524179 3.399567 5.990558 5.395924 22 C 3.912919 4.496538 6.151303 4.781153 2.437350 23 C 5.072636 5.065338 2.795507 5.186950 6.519529 24 C 4.923101 5.511384 6.978106 5.317740 3.577391 25 C 5.569732 3.464775 4.004740 6.468798 6.134983 26 C 6.153053 6.667063 8.284594 6.581818 4.722000 27 C 5.197014 5.739657 6.963631 5.365304 4.113421 28 C 7.342569 7.790694 9.377595 7.654233 5.969712 29 C 6.558454 7.010453 8.228386 6.631772 5.498997 30 C 7.519751 7.943286 9.356036 7.678958 6.297372 31 C 8.893007 9.264993 10.649480 8.982331 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088848 2.863496 4.219226 3.066963 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705442 3.781911 3.728799 39 H 3.738428 3.884112 2.130352 3.602693 4.903387 40 H 5.164054 5.049726 3.426894 5.648162 6.477664 41 H 5.618508 5.708878 3.426470 5.373874 7.003761 42 H 4.965357 2.862823 3.707330 6.236388 5.560430 43 H 4.949912 5.357364 7.149923 5.830902 3.498429 44 H 6.419687 4.447501 4.797085 7.182646 6.979108 45 H 6.339444 6.858988 8.567867 6.881379 4.849456 46 H 4.541329 5.121032 6.101652 4.615280 3.704763 47 H 8.284758 8.705062 10.370766 8.626208 6.868524 48 H 7.023321 7.435416 8.466961 6.967755 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429724 4.095826 6.828490 4.139485 4.715400 22 C 6.643321 7.240929 1.373288 8.005497 8.520452 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707174 1.467795 9.227317 9.083149 25 C 4.593743 4.088114 7.273512 5.190201 4.735621 26 C 9.101696 9.074448 2.508411 10.468751 10.447214 27 C 8.044988 7.455835 2.477827 9.343365 8.831466 28 C 10.286775 10.054019 3.777594 11.643891 11.437169 29 C 9.360576 8.614046 3.757830 10.638859 9.975594 30 C 10.406326 9.851859 4.267278 11.724808 11.227261 31 C 11.745577 11.060552 5.696125 13.047270 12.423225 32 H 2.754884 3.848761 4.315791 3.986368 4.821228 33 H 4.123029 4.469497 3.599314 5.447253 5.719865 34 H 2.911261 4.165838 4.695163 4.192885 5.161624 35 H 4.560451 3.809863 4.072292 5.582872 4.971206 36 H 3.376470 2.978584 5.339537 4.162207 3.832171 37 H 4.562153 4.610647 4.326324 5.529883 5.567499 38 H 3.982750 2.872304 4.854442 5.031116 4.184331 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335981 4.593894 7.095310 3.970974 5.093087 43 H 7.561440 8.276805 2.219177 8.915178 9.544862 44 H 5.474715 4.613423 7.991503 5.950023 5.147257 45 H 9.242327 9.483052 2.740984 10.614336 10.832009 46 H 7.264335 6.481483 2.664157 8.516899 7.845688 47 H 11.229208 11.091934 4.655977 12.595953 12.474306 48 H 9.686985 8.682660 4.627605 10.907031 10.007183 21 22 23 24 25 21 C 0.000000 22 C 6.845020 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844025 2.536932 9.742249 0.000000 25 C 2.088776 7.646944 5.229348 7.989419 0.000000 26 C 8.942868 3.031957 11.056213 1.403336 9.161432 27 C 7.959612 3.767480 9.665127 1.403399 7.749036 28 C 9.986198 4.413396 12.144654 2.424900 9.992343 29 C 9.112904 4.950854 10.887353 2.425464 8.710098 30 C 10.065851 5.213672 12.071547 2.799734 9.789933 31 C 11.299322 6.618850 13.330886 4.228608 10.873307 32 H 4.795744 4.234698 4.850846 5.688860 5.923267 33 H 3.249444 3.771204 6.102927 4.611381 3.889072 34 H 2.646912 4.481980 5.145511 5.960050 4.132204 35 H 6.301964 4.868512 5.727054 4.860582 6.450386 36 H 5.962357 5.803521 4.328056 6.373978 6.413517 37 H 6.875237 4.699526 5.950568 5.373733 7.496197 38 H 3.673776 5.579370 5.080082 5.528078 3.133726 39 H 4.563263 7.204536 3.375758 7.307360 4.117120 40 H 4.626083 8.524118 2.163803 9.959944 5.920984 41 H 5.528891 9.387545 2.146254 9.745194 5.216006 42 H 1.080780 6.910108 4.801627 8.229454 3.148697 43 H 7.575058 1.081149 9.802908 2.946122 8.440426 44 H 3.133947 8.478225 5.777494 8.570726 1.081153 45 H 9.127100 2.741347 11.320248 2.164144 9.570431 46 H 7.298301 4.026475 8.742698 2.147549 6.978079 47 H 10.871461 5.079608 13.145593 3.409910 10.937024 48 H 9.411652 5.892244 11.021975 3.410703 8.778615 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716853 4.881195 6.806509 6.119052 6.982109 34 H 7.005529 6.401314 8.222843 7.713007 8.537702 35 H 6.182641 4.658017 7.120297 5.838351 6.975623 36 H 7.659281 6.337880 8.712959 7.571449 8.677664 37 H 6.512129 5.578427 7.609187 6.822835 7.747765 38 H 6.868403 5.147603 7.712171 6.221558 7.433797 39 H 8.701828 6.876635 9.572255 7.940959 9.237191 40 H 11.144832 10.183114 12.369359 11.506591 12.538441 41 H 11.132187 9.361909 12.046642 10.424369 11.727794 42 H 9.263503 8.506350 10.389206 9.717947 10.598540 43 H 2.930088 4.310251 4.261863 5.311692 5.293936 44 H 9.745318 8.179853 10.467801 9.022006 10.139136 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295803 3.306842 0.000000 34 H 9.899882 2.580933 1.778833 0.000000 35 H 8.215278 3.061753 4.278845 4.722919 0.000000 36 H 9.952627 2.503039 4.740266 4.524237 1.775893 37 H 9.054255 2.485513 4.903850 4.855916 1.774415 38 H 8.597649 4.033055 2.560414 3.472968 3.480696 39 H 10.376850 4.299988 4.507260 4.624591 3.483928 40 H 13.887851 4.520674 6.126480 4.665783 6.465090 41 H 12.858142 5.798298 6.571791 6.165772 5.526650 42 H 11.880094 4.722931 3.644497 2.545669 6.708012 43 H 6.628314 5.173743 4.587985 5.247676 5.931138 44 H 11.127829 6.856598 4.778549 5.183768 7.046709 45 H 4.583595 6.844429 5.935888 7.032740 6.641484 46 H 4.599187 5.558212 4.377831 5.886615 3.815827 47 H 2.672599 8.958694 7.704845 9.070986 8.136036 48 H 2.673289 8.038515 6.602154 8.237561 6.064586 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115727 4.659053 2.402308 0.000000 40 H 4.978529 6.192725 6.007486 4.954014 0.000000 41 H 4.495354 6.265495 4.738738 2.502601 4.302423 42 H 6.196407 7.013961 4.498289 5.230506 4.220451 43 H 6.849896 5.676927 6.556535 8.259583 9.368179 44 H 7.089114 8.242353 3.652966 4.475305 6.711761 45 H 7.968183 6.712080 7.407110 9.221825 11.202934 46 H 5.510516 4.979297 4.222180 5.847610 9.407395 47 H 9.698085 8.517420 8.749439 10.635279 13.285137 48 H 7.818992 7.243589 6.302792 7.904252 11.831343 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430394 7.574248 0.000000 44 H 5.422327 4.165623 9.274272 0.000000 45 H 11.588945 9.326862 2.285488 10.236645 0.000000 46 H 8.331788 7.908026 4.774920 7.380526 4.298010 47 H 13.104220 11.229846 4.720158 11.421555 2.460727 48 H 10.349790 10.106389 6.331261 8.969624 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865568 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571373225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028405782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2445 930. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2295 2030. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000809 -0.000001426 -0.000001159 2 9 0.000000550 -0.000000845 0.000000649 3 9 -0.000000694 0.000000896 0.000001915 4 8 -0.000000432 0.000000659 0.000000179 5 7 0.000000117 -0.000000344 0.000001627 6 7 0.000000109 -0.000000216 -0.000000925 7 7 0.000000042 0.000000136 0.000001956 8 7 0.000000276 -0.000000119 0.000002863 9 7 -0.000000568 0.000000700 -0.000002458 10 6 -0.000000005 -0.000000011 0.000000699 11 6 0.000000141 -0.000000071 -0.000000531 12 6 0.000000509 -0.000000452 0.000000840 13 6 -0.000000112 0.000000340 0.000000696 14 6 -0.000000382 0.000000391 -0.000000970 15 6 0.000000274 -0.000000492 -0.000000880 16 6 0.000000222 -0.000000216 0.000001258 17 6 -0.000000654 0.000001022 0.000001027 18 6 0.000000387 -0.000000571 -0.000001378 19 6 -0.000000139 0.000000037 0.000001212 20 6 -0.000000877 0.000001149 0.000001518 21 6 0.000000793 -0.000000702 0.000002574 22 6 0.000000876 -0.000001338 -0.000001478 23 6 -0.000000039 0.000000783 0.000001614 24 6 0.000000140 -0.000000402 -0.000001698 25 6 -0.000000101 0.000000214 0.000003180 26 6 0.000000418 -0.000000765 -0.000002142 27 6 -0.000000362 0.000000322 -0.000001326 28 6 0.000000176 -0.000000558 -0.000002247 29 6 -0.000000473 0.000000601 -0.000001545 30 6 -0.000000192 0.000000185 -0.000002079 31 6 -0.000000351 0.000000494 -0.000002328 32 1 0.000000320 -0.000000534 -0.000000472 33 1 0.000000402 -0.000000597 0.000000708 34 1 0.000000632 -0.000001079 0.000000803 35 1 -0.000000593 0.000000879 -0.000001050 36 1 -0.000000533 0.000000718 -0.000000762 37 1 -0.000000273 0.000000303 -0.000001680 38 1 -0.000000353 0.000000723 0.000001031 39 1 -0.000000817 0.000001352 0.000001026 40 1 0.000000352 -0.000000362 0.000001483 41 1 -0.000001077 0.000001744 0.000001701 42 1 0.000000705 -0.000001065 0.000002417 43 1 0.000001149 -0.000001755 -0.000001721 44 1 -0.000000291 0.000000626 0.000003294 45 1 0.000000739 -0.000001338 -0.000002279 46 1 -0.000000441 0.000000658 -0.000001051 47 1 0.000000443 -0.000000829 -0.000002660 48 1 -0.000000822 0.000001154 -0.000001450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001114 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 0.000000052 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= -9.96D-11 DEPred=-1.49D-11 R= 6.68D+00 Trust test= 6.68D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00264 0.00347 0.00385 0.00587 Eigenvalues --- 0.00731 0.01013 0.01257 0.01446 0.01518 Eigenvalues --- 0.01817 0.01905 0.01917 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02213 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02270 0.02395 Eigenvalues --- 0.02462 0.02510 0.02522 0.02790 0.04043 Eigenvalues --- 0.04860 0.05095 0.05211 0.05593 0.05649 Eigenvalues --- 0.05689 0.05785 0.06132 0.06644 0.06880 Eigenvalues --- 0.07823 0.08031 0.08449 0.09169 0.12667 Eigenvalues --- 0.14139 0.15138 0.15566 0.15955 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16058 0.16085 0.16275 0.16466 0.17180 Eigenvalues --- 0.17433 0.19775 0.20743 0.21727 0.22127 Eigenvalues --- 0.22618 0.22742 0.23178 0.23853 0.24020 Eigenvalues --- 0.24486 0.24711 0.24927 0.24983 0.25037 Eigenvalues --- 0.25243 0.25624 0.25875 0.26573 0.27390 Eigenvalues --- 0.28304 0.28836 0.29828 0.31410 0.32154 Eigenvalues --- 0.32738 0.33699 0.34209 0.34394 0.34446 Eigenvalues --- 0.34458 0.34611 0.34874 0.35206 0.35341 Eigenvalues --- 0.35363 0.35388 0.35467 0.35518 0.35557 Eigenvalues --- 0.35808 0.35909 0.35996 0.36063 0.36451 Eigenvalues --- 0.37105 0.41257 0.41802 0.42328 0.42782 Eigenvalues --- 0.43678 0.44765 0.44988 0.45436 0.45966 Eigenvalues --- 0.46518 0.46590 0.47102 0.47464 0.47644 Eigenvalues --- 0.48912 0.49380 0.49708 0.50158 0.52400 Eigenvalues --- 0.52895 0.53811 0.55164 0.57028 0.60690 Eigenvalues --- 0.63444 0.66765 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.79715117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55431666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84976 -0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34564 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00494 D9 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 0.00000 0.00000 0.00000 0.00000 1.06478 D12 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D13 1.94245 0.00000 0.00000 0.00001 0.00001 1.94246 D14 -2.26215 0.00000 0.00000 0.00001 0.00001 -2.26214 D15 -0.19339 0.00000 0.00000 0.00001 0.00001 -0.19338 D16 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12798 -0.00000 0.00000 -0.00000 -0.00000 3.12798 D18 -2.99233 0.00000 0.00000 -0.00001 -0.00001 -2.99234 D19 0.15689 -0.00000 0.00000 -0.00001 -0.00001 0.15688 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D22 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D23 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12715 D24 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D25 3.13185 0.00000 0.00000 0.00000 0.00000 3.13185 D26 0.01820 -0.00000 0.00000 -0.00000 -0.00000 0.01820 D27 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D30 -0.92908 0.00000 0.00000 0.00001 0.00001 -0.92907 D31 1.22729 0.00000 0.00000 0.00001 0.00001 1.22730 D32 -3.00568 0.00000 0.00000 0.00001 0.00001 -3.00568 D33 -2.99936 -0.00000 0.00000 0.00000 0.00000 -2.99935 D34 -0.84299 -0.00000 0.00000 0.00001 0.00001 -0.84299 D35 1.20722 0.00000 0.00000 0.00001 0.00001 1.20723 D36 1.17626 0.00000 0.00000 0.00001 0.00001 1.17626 D37 -2.95056 -0.00000 0.00000 0.00001 0.00001 -2.95056 D38 -0.90035 0.00000 0.00000 0.00001 0.00001 -0.90034 D39 1.23967 -0.00000 0.00000 -0.00001 -0.00001 1.23966 D40 -0.84124 -0.00000 0.00000 -0.00001 -0.00001 -0.84125 D41 -2.95101 -0.00000 0.00000 -0.00001 -0.00001 -2.95101 D42 -2.98657 -0.00000 0.00000 -0.00000 -0.00000 -2.98657 D43 1.21571 0.00000 0.00000 -0.00000 -0.00000 1.21571 D44 -0.89405 -0.00000 0.00000 -0.00001 -0.00001 -0.89406 D45 -0.88364 -0.00000 0.00000 -0.00001 -0.00001 -0.88365 D46 -2.96455 0.00000 0.00000 -0.00001 -0.00001 -2.96455 D47 1.20887 -0.00000 0.00000 -0.00001 -0.00001 1.20887 D48 -3.05210 0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07976 0.00000 0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 0.00000 0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95028 -0.00000 0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04022 -0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88206 0.00000 0.00000 0.00003 0.00003 1.88208 D64 -1.24615 0.00000 0.00000 0.00002 0.00002 -1.24612 D65 -2.23632 0.00000 0.00000 0.00003 0.00003 -2.23630 D66 0.91866 0.00000 0.00000 0.00002 0.00002 0.91868 D67 -0.15213 0.00000 0.00000 0.00003 0.00003 -0.15210 D68 3.00286 0.00000 0.00000 0.00002 0.00002 3.00288 D69 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D70 3.12762 -0.00000 0.00000 -0.00000 -0.00000 3.12762 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D74 0.01843 0.00000 0.00000 0.00000 0.00000 0.01843 D75 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D76 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D78 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D83 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 0.00001 0.00001 -3.12577 D87 3.12985 -0.00000 0.00000 -0.00001 -0.00001 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96350 0.00000 0.00000 0.00007 0.00007 -2.96342 D90 0.18044 0.00000 0.00000 0.00007 0.00007 0.18051 D91 0.19363 0.00000 0.00000 0.00008 0.00008 0.19371 D92 -2.94562 0.00000 0.00000 0.00008 0.00008 -2.94554 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00001 0.00001 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.028308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645149 2.625604 2 9 0 -3.560379 -0.997011 1.758474 3 9 0 -6.956545 -0.901353 -1.468923 4 8 0 -0.770054 0.266312 -1.211796 5 7 0 -2.127402 1.985371 0.758418 6 7 0 1.553461 -1.072892 0.258506 7 7 0 -1.847139 2.694279 -0.356598 8 7 0 -3.715105 3.485911 0.629560 9 7 0 8.604789 0.948138 -1.738043 10 6 0 -1.495738 -0.219752 -0.106958 11 6 0 -0.874994 -1.587794 0.300833 12 6 0 -1.371142 0.792302 1.060027 13 6 0 -2.971509 -0.418704 -0.465822 14 6 0 -0.802835 -2.540077 -0.894111 15 6 0 0.486433 -1.413605 0.912340 16 6 0 -3.933701 -0.792072 0.472939 17 6 0 -3.419124 -0.218016 -1.772632 18 6 0 2.652039 -0.969282 1.079842 19 6 0 -5.274922 -0.960541 0.168026 20 6 0 -4.754768 -0.376504 -2.130773 21 6 0 -3.248256 2.459388 1.322227 22 6 0 2.407036 -1.242440 2.403200 23 6 0 -5.662754 -0.745292 -1.148025 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827828 3.582710 -0.387853 26 6 0 5.135993 -0.650174 1.222187 27 6 0 3.975487 -0.100800 -0.826424 28 6 0 6.337638 -0.258638 0.653752 29 6 0 5.171994 0.291920 -1.406214 30 6 0 6.360789 0.216255 -0.666388 31 6 0 7.597629 0.619505 -1.257406 32 1 0 -1.535691 -2.012695 1.063695 33 1 0 -0.318974 1.059877 1.182443 34 1 0 -1.749371 0.384437 1.996071 35 1 0 -0.130774 -2.138374 -1.653794 36 1 0 -1.793464 -2.675405 -1.336217 37 1 0 -0.427963 -3.516459 -0.576246 38 1 0 -0.979125 1.217301 -1.286390 39 1 0 -2.687004 0.064182 -2.521126 40 1 0 -5.989051 -1.246837 0.931404 41 1 0 -5.092940 -0.218784 -3.149152 42 1 0 -3.672745 2.036742 2.221819 43 1 0 3.089899 -1.218586 3.241061 44 1 0 -2.894399 4.325744 -1.170387 45 1 0 5.135256 -1.030865 2.238643 46 1 0 3.048556 -0.045036 -1.387196 47 1 0 7.260738 -0.322653 1.220826 48 1 0 5.194258 0.659096 -2.427327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998596 3.456608 6.051020 2.946066 0.000000 6 N 2.562269 5.329823 8.685254 3.058427 4.811615 7 N 5.874088 4.586321 6.346011 2.790430 1.350688 8 N 7.092978 4.625470 5.844540 4.736005 2.188384 9 N 9.346483 12.806270 15.673167 9.414324 11.067434 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594515 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125689 6.394057 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249436 9.941112 4.299886 5.628175 19 C 6.549093 2.338913 2.347543 4.868563 4.351303 20 C 7.389892 4.115561 2.358248 4.139526 4.563873 21 C 5.881060 3.497774 5.730314 4.168014 1.341226 22 C 1.713114 6.007158 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996591 4.856930 24 C 3.976586 7.616399 11.075404 5.078020 6.588527 25 C 7.018642 5.110498 6.190463 3.988961 2.087109 26 C 4.704941 8.719793 12.390909 6.453341 7.740678 27 C 4.966000 8.017117 10.980119 4.775295 6.641467 28 C 6.079131 9.986808 13.477912 7.367165 8.758050 29 C 6.285007 9.377150 12.187259 5.945283 7.799654 30 C 6.760636 10.285016 13.388222 7.151846 8.786879 31 C 8.185518 11.670895 14.634948 8.375257 10.025236 32 H 2.798282 2.369324 6.085630 3.310277 4.053128 33 H 3.249196 3.881921 7.411715 2.562343 2.075271 34 H 3.285827 2.290109 6.385460 3.356103 2.058564 35 H 4.398226 4.970762 6.939420 2.527163 5.177892 36 H 4.823022 3.939049 5.460978 3.117138 5.120727 37 H 3.893253 4.648716 7.089290 3.851013 5.910969 38 H 5.148876 4.564783 6.344411 0.976553 2.467734 39 H 6.424232 4.494874 4.502041 2.330214 3.841814 40 H 6.966787 2.577772 2.610933 5.841306 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377901 42 H 5.774136 3.070988 5.747810 4.832158 2.128911 43 H 2.450280 6.817136 11.100253 6.077178 6.606745 44 H 7.961954 6.111749 6.626665 4.581872 3.128245 45 H 4.438191 8.708948 12.648101 6.961385 8.002184 46 H 4.890282 7.381025 10.042012 3.835295 5.959594 47 H 6.784025 10.855432 14.481049 8.411786 9.678738 48 H 7.108605 9.844150 12.288025 6.099575 8.094114 6 7 8 9 10 6 N 0.000000 7 N 5.112143 0.000000 8 N 6.976973 2.255767 0.000000 9 N 7.602105 10.686450 12.799439 0.000000 10 C 3.187323 2.945739 4.381779 10.297818 0.000000 11 C 2.482803 4.439981 5.823811 10.022688 1.556649 12 C 3.560152 2.418866 3.596525 10.362079 1.549720 13 C 4.629035 3.311616 4.122962 11.725933 1.531752 14 C 3.005543 5.364510 6.864067 10.068926 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498525 4.146867 4.286426 12.850311 2.570504 17 C 5.439020 3.599688 4.424614 12.080381 2.544383 18 C 1.375573 5.977261 7.784088 6.859462 4.378852 19 C 6.829906 5.038117 4.734656 14.139396 3.860908 20 C 6.781399 4.586034 4.859896 13.430811 3.839489 21 C 6.055162 2.199263 1.323437 12.334659 3.505949 22 C 2.314530 6.419677 7.936228 7.769213 4.751677 23 C 7.359308 5.197684 4.985602 14.379799 4.327128 24 C 2.448262 6.698651 8.664222 5.391957 5.478783 25 C 6.425581 1.323645 1.353425 11.809687 4.038821 26 C 3.733886 7.902029 9.787765 4.832195 6.777297 27 C 2.826349 6.475815 8.609854 4.833400 5.519609 28 C 4.869043 8.759629 10.727529 3.509554 7.870323 29 C 4.210438 7.492747 9.660564 3.510672 6.812381 30 C 5.062385 8.579432 10.672103 2.592225 7.888478 31 C 6.457101 9.711837 11.821796 1.163351 9.204195 32 H 3.327824 4.926442 5.930682 10.929117 2.141651 33 H 2.984690 2.715733 4.210110 9.390169 2.164436 34 H 4.006449 3.298482 3.917985 11.021343 2.202750 35 H 2.762027 5.289911 7.049377 9.265189 2.817257 36 H 4.038947 5.458575 6.746762 11.018856 2.762236 37 H 3.254823 6.374603 7.828950 10.142634 3.496949 38 H 3.747756 1.949211 4.037703 9.598326 1.929526 39 H 5.196232 3.508270 4.763617 11.353377 2.707016 40 H 7.574466 5.860612 5.259358 14.997468 4.724718 41 H 7.517731 5.178756 5.468259 13.819578 4.711136 42 H 6.390433 3.226984 2.153410 12.946173 3.905678 43 H 3.358199 7.254516 8.675270 7.739522 5.764978 44 H 7.139360 2.102542 2.149113 11.998408 4.873260 45 H 4.092916 8.328614 10.065749 5.636324 7.080242 46 H 2.449517 5.703842 7.891895 5.655193 4.724421 47 H 5.836260 9.723352 11.632880 3.489455 8.857171 48 H 4.844470 7.616506 9.834236 3.491472 7.135302 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837534 4.485193 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391988 5.858029 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826875 20 C 4.736304 4.795439 2.440053 4.672061 6.148683 21 C 4.801593 2.524180 3.399577 5.990566 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511357 6.978100 5.317751 3.577390 25 C 5.569736 3.464775 4.004752 6.468803 6.134981 26 C 6.153048 6.667071 8.284597 6.581803 4.721996 27 C 5.197021 5.739579 6.963610 5.365354 4.113424 28 C 7.342566 7.790688 9.377595 7.654227 5.969708 29 C 6.558461 7.010375 8.228364 6.631820 5.499000 30 C 7.519752 7.943242 9.356025 7.678980 6.297372 31 C 8.893009 9.264944 10.649468 8.982357 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088849 2.863490 4.219225 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781911 3.728799 39 H 3.738429 3.884109 2.130352 3.602698 4.903391 40 H 5.164053 5.049725 3.426894 5.648169 6.477659 41 H 5.618510 5.708876 3.426470 5.373883 7.003765 42 H 4.965365 2.862825 3.707338 6.236398 5.560430 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419690 4.447501 4.797098 7.182650 6.979105 45 H 6.339431 6.859029 8.567877 6.881336 4.849446 46 H 4.541343 5.120914 6.101619 4.615363 3.704771 47 H 8.284752 8.705075 10.370771 8.626189 6.868519 48 H 7.023332 7.435311 8.466931 6.967825 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095832 6.828471 4.139500 4.715408 22 C 6.643318 7.240936 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707174 1.467794 9.227309 9.083150 25 C 4.593760 4.088125 7.273493 5.190221 4.735636 26 C 9.101695 9.074455 2.508410 10.468750 10.447220 27 C 8.044964 7.455825 2.477827 9.343347 8.831461 28 C 10.286770 10.054024 3.777593 11.643888 11.437174 29 C 9.360552 8.614036 3.757829 10.638841 9.975590 30 C 10.406311 9.851857 4.267277 11.724797 11.227262 31 C 11.745561 11.060549 5.696124 13.047258 12.423225 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599296 5.447252 5.719866 34 H 2.911254 4.165832 4.695151 4.192878 5.161617 35 H 4.560458 3.809874 4.072295 5.582882 4.971219 36 H 3.376478 2.978588 5.339540 4.162217 3.832178 37 H 4.562156 4.610651 4.326332 5.529888 5.567505 38 H 3.982755 2.872310 4.854437 5.031122 4.184337 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.335995 4.593898 7.095293 3.970987 5.093092 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474733 4.613436 7.991484 5.950045 5.147276 45 H 9.242332 9.483062 2.740981 10.614339 10.832016 46 H 7.264302 6.481464 2.664157 8.516874 7.845677 47 H 11.229209 11.091943 4.655976 12.595954 12.474314 48 H 9.686953 8.682644 4.627605 10.907007 10.007174 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843987 2.536931 9.742246 0.000000 25 C 2.088776 7.646950 5.229366 7.989378 0.000000 26 C 8.942875 3.031960 11.056215 1.403335 9.161439 27 C 7.959506 3.767473 9.665117 1.403399 7.748915 28 C 9.986185 4.413396 12.144655 2.424900 9.992330 29 C 9.112789 4.950847 10.887343 2.425463 8.709966 30 C 10.065783 5.213668 12.071543 2.799733 9.789856 31 C 11.299243 6.618846 13.330881 4.228607 10.873217 32 H 4.795752 4.234697 4.850842 5.688860 5.923273 33 H 3.249441 3.771212 6.102927 4.611346 3.889070 34 H 2.646912 4.481986 5.145503 5.960026 4.132204 35 H 6.301969 4.868508 5.727066 4.860593 6.450388 36 H 5.962369 5.803518 4.328066 6.373988 6.413525 37 H 6.875245 4.699518 5.950574 5.373753 7.496201 38 H 3.673775 5.579381 5.080088 5.528060 3.133724 39 H 4.563264 7.204546 3.375758 7.307363 4.117126 40 H 4.626100 8.524112 2.163803 9.959933 5.921005 41 H 5.528896 9.387552 2.146254 9.745199 5.216020 42 H 1.080780 6.910113 4.801635 8.229419 3.148696 43 H 7.575066 1.081149 9.802909 2.946118 8.440435 44 H 3.133947 8.478232 5.777516 8.570683 1.081153 45 H 9.127155 2.741355 11.320251 2.164143 9.570489 46 H 7.298148 4.026466 8.742682 2.147550 6.977902 47 H 10.871476 5.079610 13.145597 3.409910 10.937041 48 H 9.411496 5.892235 11.021962 3.410703 8.778430 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131963 8.076761 7.510309 8.385452 33 H 5.716862 4.881097 6.806502 6.118957 6.982056 34 H 7.005537 6.401244 8.222839 7.712937 8.537662 35 H 6.182624 4.658072 7.120290 5.838405 6.975647 36 H 7.659266 6.337924 8.712953 7.571494 8.677685 37 H 6.512109 5.578503 7.609182 6.822911 7.747802 38 H 6.868413 5.147537 7.712170 6.221492 7.433763 39 H 8.701837 6.876628 9.572263 7.940953 9.237193 40 H 11.144827 10.183093 12.369353 11.506571 12.538426 41 H 11.132196 9.361910 12.046650 10.424372 11.727800 42 H 9.263511 8.506251 10.389194 9.717841 10.598477 43 H 2.930094 4.310237 4.261863 5.311677 5.293926 44 H 9.745325 8.179727 10.467786 9.021865 10.139054 45 H 1.085408 3.406570 2.133996 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295745 3.306842 0.000000 34 H 9.899837 2.580935 1.778833 0.000000 35 H 8.215304 3.061753 4.278840 4.722917 0.000000 36 H 9.952651 2.503040 4.740264 4.524237 1.775893 37 H 9.054297 2.485512 4.903847 4.855916 1.774415 38 H 8.597611 4.033056 2.560414 3.472966 3.480695 39 H 10.376851 4.299986 4.507261 4.624585 3.483938 40 H 13.887836 4.520670 6.126478 4.665776 6.465098 41 H 12.858148 5.798295 6.571792 6.165765 5.526664 42 H 11.880020 4.722943 3.644495 2.545671 6.708019 43 H 6.628304 5.173742 4.587996 5.247686 5.931134 44 H 11.127732 6.856604 4.778547 5.183768 7.046710 45 H 4.583597 6.844415 5.935939 7.032780 6.641439 46 H 4.599187 5.558225 4.377686 5.886514 3.815925 47 H 2.672600 8.958688 7.704861 9.071000 8.136015 48 H 2.673289 8.038527 6.602029 8.237467 6.064665 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115728 4.659057 2.402312 0.000000 40 H 4.978540 6.192729 6.007491 4.954014 0.000000 41 H 4.495361 6.265502 4.738744 2.502602 4.302423 42 H 6.196422 7.013972 4.498289 5.230507 4.220466 43 H 6.849892 5.676919 6.556547 8.259594 9.368172 44 H 7.089122 8.242357 3.652964 4.475312 6.711785 45 H 7.968142 6.712017 7.407143 9.221836 11.202934 46 H 5.510590 4.979418 4.222070 5.847595 9.407368 47 H 9.698066 8.517393 8.749454 10.635291 13.285134 48 H 7.819059 7.243696 6.302697 7.904240 11.831317 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430402 7.574256 0.000000 44 H 5.422345 4.165623 9.274281 0.000000 45 H 11.588952 9.326916 2.285512 10.236704 0.000000 46 H 8.331785 7.907887 4.774903 7.380342 4.298009 47 H 13.104231 11.229861 4.720164 11.421572 2.460730 48 H 10.349790 10.106246 6.331243 8.969425 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574526067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031559081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3346 2805. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000912 -0.000001415 -0.000001130 2 9 0.000000623 -0.000000854 0.000000749 3 9 -0.000000421 0.000000923 0.000001990 4 8 -0.000000317 0.000000580 0.000000549 5 7 0.000000476 -0.000000373 0.000001695 6 7 0.000000090 -0.000000149 -0.000001118 7 7 -0.000000125 0.000000284 0.000002170 8 7 0.000000273 -0.000000245 0.000003177 9 7 -0.000000536 0.000000691 -0.000002465 10 6 -0.000000028 0.000000105 0.000000342 11 6 0.000000054 -0.000000114 -0.000000538 12 6 0.000000384 -0.000000558 0.000000967 13 6 -0.000000147 0.000000310 0.000000852 14 6 -0.000000346 0.000000481 -0.000001059 15 6 0.000000245 -0.000000498 -0.000000772 16 6 0.000000070 -0.000000183 0.000000971 17 6 -0.000000609 0.000000977 0.000001066 18 6 0.000000367 -0.000000697 -0.000001408 19 6 0.000000128 0.000000017 0.000001395 20 6 -0.000000732 0.000001222 0.000001473 21 6 0.000000428 -0.000000599 0.000002422 22 6 0.000000799 -0.000001295 -0.000001476 23 6 -0.000000532 0.000000708 0.000001538 24 6 0.000000152 -0.000000360 -0.000001611 25 6 0.000000027 0.000000178 0.000002794 26 6 0.000000443 -0.000000740 -0.000002072 27 6 -0.000000198 0.000000309 -0.000001484 28 6 0.000000231 -0.000000486 -0.000002321 29 6 -0.000000454 0.000000583 -0.000001613 30 6 -0.000000175 0.000000214 -0.000002099 31 6 -0.000000572 0.000000408 -0.000002206 32 1 0.000000327 -0.000000544 -0.000000489 33 1 0.000000448 -0.000000641 0.000000689 34 1 0.000000716 -0.000000990 0.000000832 35 1 -0.000000618 0.000000840 -0.000001045 36 1 -0.000000506 0.000000727 -0.000000743 37 1 -0.000000274 0.000000298 -0.000001654 38 1 -0.000000468 0.000000689 0.000000967 39 1 -0.000000872 0.000001372 0.000000969 40 1 0.000000281 -0.000000359 0.000001432 41 1 -0.000001074 0.000001750 0.000001661 42 1 0.000000853 -0.000001100 0.000002372 43 1 0.000001069 -0.000001796 -0.000001648 44 1 -0.000000300 0.000000675 0.000003280 45 1 0.000000786 -0.000001272 -0.000002286 46 1 -0.000000469 0.000000634 -0.000001056 47 1 0.000000409 -0.000000824 -0.000002638 48 1 -0.000000820 0.000001118 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001110 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 0.000000031 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= 2.82D-11 DEPred=-3.03D-11 R=-9.31D-01 Trust test=-9.31D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00248 0.00352 0.00370 0.00592 Eigenvalues --- 0.00729 0.01016 0.01288 0.01450 0.01518 Eigenvalues --- 0.01815 0.01904 0.01920 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02156 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02213 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02270 0.02401 Eigenvalues --- 0.02472 0.02509 0.02521 0.02792 0.04042 Eigenvalues --- 0.04860 0.05097 0.05215 0.05604 0.05650 Eigenvalues --- 0.05688 0.05786 0.06157 0.06655 0.06881 Eigenvalues --- 0.07854 0.08031 0.08453 0.09172 0.12659 Eigenvalues --- 0.14286 0.15174 0.15547 0.15958 0.15995 Eigenvalues --- 0.16000 0.16004 0.16007 0.16008 0.16011 Eigenvalues --- 0.16054 0.16083 0.16281 0.16466 0.17177 Eigenvalues --- 0.17460 0.19773 0.20711 0.21822 0.22125 Eigenvalues --- 0.22635 0.22748 0.23178 0.23881 0.24020 Eigenvalues --- 0.24494 0.24694 0.24926 0.24984 0.25044 Eigenvalues --- 0.25236 0.25628 0.25876 0.26588 0.27391 Eigenvalues --- 0.28312 0.28848 0.29830 0.31413 0.32183 Eigenvalues --- 0.32749 0.33749 0.34211 0.34399 0.34450 Eigenvalues --- 0.34460 0.34610 0.34872 0.35208 0.35341 Eigenvalues --- 0.35362 0.35402 0.35468 0.35517 0.35558 Eigenvalues --- 0.35803 0.35908 0.36002 0.36067 0.36438 Eigenvalues --- 0.37087 0.41258 0.41754 0.42330 0.42794 Eigenvalues --- 0.43648 0.44774 0.45028 0.45430 0.46053 Eigenvalues --- 0.46527 0.46695 0.47200 0.47467 0.47668 Eigenvalues --- 0.48936 0.49385 0.49712 0.50205 0.52407 Eigenvalues --- 0.52858 0.53834 0.55171 0.57026 0.60778 Eigenvalues --- 0.63473 0.66778 1.26597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.09442000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58145 0.41855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 -0.00000 -0.00000 0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 -0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 -0.00000 0.00000 1.92720 A55 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A62 2.12879 -0.00000 -0.00000 0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 0.00000 -0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 0.00000 2.12234 A68 2.15662 -0.00000 -0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 0.00000 2.10801 A73 2.07301 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3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 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=-1.377778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645141 2.625602 2 9 0 -3.560381 -0.997021 1.758468 3 9 0 -6.956540 -0.901354 -1.468936 4 8 0 -0.770053 0.266326 -1.211788 5 7 0 -2.127412 1.985370 0.758433 6 7 0 1.553463 -1.072889 0.258504 7 7 0 -1.847151 2.694284 -0.356580 8 7 0 -3.715122 3.485902 0.629581 9 7 0 8.604798 0.948109 -1.738055 10 6 0 -1.495739 -0.219746 -0.106955 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371147 0.792302 1.060036 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802830 -2.540065 -0.894119 15 6 0 0.486434 -1.413600 0.912338 16 6 0 -3.933701 -0.792075 0.472934 17 6 0 -3.419121 -0.218006 -1.772633 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274920 -0.960546 0.168016 20 6 0 -4.754764 -0.376495 -2.130778 21 6 0 -3.248269 2.459378 1.322243 22 6 0 2.407036 -1.242434 2.403199 23 6 0 -5.662751 -0.745291 -1.148035 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827844 3.582710 -0.387831 26 6 0 5.135991 -0.650136 1.222199 27 6 0 3.975498 -0.100844 -0.826441 28 6 0 6.337637 -0.258608 0.653761 29 6 0 5.172006 0.291868 -1.406234 30 6 0 6.360795 0.216241 -0.666395 31 6 0 7.597636 0.619482 -1.257415 32 1 0 -1.535688 -2.012695 1.063689 33 1 0 -0.318980 1.059880 1.182456 34 1 0 -1.749376 0.384430 1.996078 35 1 0 -0.130770 -2.138357 -1.653800 36 1 0 -1.793459 -2.675393 -1.336226 37 1 0 -0.427956 -3.516448 -0.576259 38 1 0 -0.979129 1.217314 -1.286379 39 1 0 -2.687000 0.064199 -2.521124 40 1 0 -5.989051 -1.246849 0.931391 41 1 0 -5.092934 -0.218769 -3.149157 42 1 0 -3.672756 2.036726 2.221833 43 1 0 3.089898 -1.218581 3.241061 44 1 0 -2.894418 4.325748 -1.170362 45 1 0 5.135248 -1.030790 2.238669 46 1 0 3.048571 -0.045108 -1.387224 47 1 0 7.260732 -0.322593 1.220846 48 1 0 5.194276 0.659010 -2.427359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998589 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811623 7 N 5.874082 4.586319 6.346007 2.790431 1.350688 8 N 7.092970 4.625466 5.844534 4.736005 2.188384 9 N 9.346484 12.806279 15.673167 9.414329 11.067460 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594508 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125687 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985435 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249439 9.941112 4.299884 5.628181 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881053 3.497771 5.730312 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043647 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616404 11.075405 5.078021 6.588539 25 C 7.018635 5.110494 6.190456 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453335 7.740671 27 C 4.966001 8.017129 10.980122 4.775307 6.641507 28 C 6.079131 9.986810 13.477912 7.367162 8.758050 29 C 6.285009 9.377162 12.187262 5.945294 7.799695 30 C 6.760638 10.285023 13.388223 7.151849 8.786900 31 C 8.185519 11.670903 14.634949 8.375262 10.025260 32 H 2.798283 2.369324 6.085631 3.310276 4.053128 33 H 3.249187 3.881921 7.411715 2.562342 2.075271 34 H 3.285821 2.290110 6.385461 3.356103 2.058564 35 H 4.398229 4.970760 6.939416 2.527164 5.177893 36 H 4.823025 3.939046 5.460974 3.117140 5.120727 37 H 3.893259 4.648715 7.089288 3.851014 5.910969 38 H 5.148871 4.564782 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841814 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761935 5.377901 42 H 5.774129 3.070986 5.747810 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077173 6.606744 44 H 7.961947 6.111745 6.626656 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961375 8.002159 46 H 4.890284 7.381041 10.042016 3.835317 5.959655 47 H 6.784024 10.855431 14.481047 8.411779 9.678727 48 H 7.108607 9.844166 12.288028 6.099592 8.094171 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602105 10.686479 12.799473 0.000000 10 C 3.187326 2.945738 4.381778 10.297825 0.000000 11 C 2.482803 4.439980 5.823809 10.022686 1.556649 12 C 3.560160 2.418867 3.596525 10.362097 1.549720 13 C 4.629037 3.311613 4.122959 11.725937 1.531752 14 C 3.005540 5.364510 6.864065 10.068915 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498528 4.146864 4.286421 12.850317 2.570504 17 C 5.439020 3.599684 4.424611 12.080382 2.544383 18 C 1.375573 5.977267 7.784095 6.859462 4.378854 19 C 6.829907 5.038113 4.734651 14.139400 3.860908 20 C 6.781399 4.586030 4.859892 13.430811 3.839489 21 C 6.055170 2.199263 1.323437 12.334689 3.505948 22 C 2.314530 6.419676 7.936227 7.769215 4.751675 23 C 7.359308 5.197680 4.985597 14.379801 4.327128 24 C 2.448262 6.698665 8.664236 5.391958 5.478787 25 C 6.425590 1.323645 1.353426 11.809722 4.038820 26 C 3.733889 7.902022 9.787758 4.832195 6.777294 27 C 2.826345 6.475859 8.609900 4.833400 5.519622 28 C 4.869044 8.759630 10.727530 3.509554 7.870322 29 C 4.210435 7.492793 9.660613 3.510672 6.812393 30 C 5.062384 8.579456 10.672130 2.592225 7.888484 31 C 6.457101 9.711865 11.821828 1.163351 9.204202 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984700 2.715734 4.210111 9.390191 2.164436 34 H 4.006456 3.298482 3.917984 11.021361 2.202750 35 H 2.762024 5.289912 7.049376 9.265178 2.817257 36 H 4.038945 5.458574 6.746759 11.018846 2.762237 37 H 3.254817 6.374603 7.828947 10.142617 3.496949 38 H 3.747762 1.949212 4.037704 9.598340 1.929526 39 H 5.196232 3.508268 4.763615 11.353378 2.707017 40 H 7.574468 5.860609 5.259352 14.997473 4.724718 41 H 7.517731 5.178752 5.468255 13.819575 4.711136 42 H 6.390440 3.226984 2.153410 12.946201 3.905678 43 H 3.358199 7.254515 8.675269 7.739526 5.764976 44 H 7.139369 2.102542 2.149113 11.998445 4.873259 45 H 4.092922 8.328589 10.065721 5.636323 7.080236 46 H 2.449511 5.703911 7.891964 5.655193 4.724441 47 H 5.836263 9.723341 11.632868 3.489454 8.857167 48 H 4.844466 7.616571 9.834306 3.491472 7.135319 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391993 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511367 6.978102 5.317747 3.577390 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667066 8.284595 6.581810 4.721998 27 C 5.197018 5.739610 6.963618 5.365333 4.113423 28 C 7.342567 7.790688 9.377595 7.654231 5.969710 29 C 6.558457 7.010405 8.228372 6.631800 5.498998 30 C 7.519752 7.943258 9.356029 7.678972 6.297372 31 C 8.893008 9.264962 10.649472 8.982347 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863491 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707338 6.236397 5.560431 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797093 7.182648 6.979106 45 H 6.339437 6.859010 8.567872 6.881355 4.849450 46 H 4.541337 5.120962 6.101632 4.615329 3.704767 47 H 8.284755 8.705067 10.370768 8.626198 6.868521 48 H 7.023327 7.435352 8.466942 6.967796 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095831 6.828477 4.139497 4.715406 22 C 6.643319 7.240935 1.373287 8.005496 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875237 7.707174 1.467794 9.227312 9.083150 25 C 4.593755 4.088120 7.273500 5.190215 4.735630 26 C 9.101695 9.074452 2.508410 10.468750 10.447218 27 C 8.044973 7.455829 2.477827 9.343354 8.831463 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360561 8.614040 3.757829 10.638848 9.975592 30 C 10.406316 9.851857 4.267277 11.724801 11.227262 31 C 11.745566 11.060550 5.696124 13.047262 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599303 5.447252 5.719866 34 H 2.911255 4.165833 4.695156 4.192879 5.161618 35 H 4.560455 3.809872 4.072294 5.582879 4.971216 36 H 3.376475 2.978588 5.339539 4.162214 3.832177 37 H 4.562155 4.610651 4.326329 5.529886 5.567504 38 H 3.982753 2.872307 4.854439 5.031120 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593898 7.095299 3.970987 5.093093 43 H 7.561440 8.276811 2.219177 8.915176 9.544867 44 H 5.474728 4.613431 7.991491 5.950038 5.147268 45 H 9.242329 9.483059 2.740983 10.614337 10.832013 46 H 7.264315 6.481472 2.664157 8.516884 7.845682 47 H 11.229208 11.091939 4.655976 12.595952 12.474311 48 H 9.686965 8.682651 4.627605 10.907016 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844000 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229360 7.989392 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161433 27 C 7.959547 3.767476 9.665121 1.403399 7.748962 28 C 9.986186 4.413396 12.144654 2.424900 9.992331 29 C 9.112833 4.950851 10.887347 2.425464 8.710017 30 C 10.065807 5.213670 12.071544 2.799734 9.789883 31 C 11.299270 6.618848 13.330882 4.228608 10.873249 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771210 6.102926 4.611359 3.889071 34 H 2.646912 4.481986 5.145504 5.960035 4.132204 35 H 6.301968 4.868509 5.727062 4.860589 6.450387 36 H 5.962366 5.803519 4.328063 6.373984 6.413523 37 H 6.875243 4.699520 5.950572 5.373746 7.496200 38 H 3.673776 5.579378 5.080086 5.528067 3.133725 39 H 4.563264 7.204543 3.375758 7.307362 4.117123 40 H 4.626097 8.524114 2.163803 9.959937 5.920999 41 H 5.528895 9.387550 2.146254 9.745198 5.216014 42 H 1.080780 6.910112 4.801636 8.229430 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440434 44 H 3.133947 8.478231 5.777508 8.570699 1.081153 45 H 9.127128 2.741351 11.320250 2.164144 9.570461 46 H 7.298210 4.026470 8.742689 2.147550 6.977974 47 H 10.871465 5.079609 13.145595 3.409910 10.937029 48 H 9.411557 5.892239 11.021967 3.410703 8.778502 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076763 7.510305 8.385451 33 H 5.716856 4.881136 6.806502 6.118994 6.982075 34 H 7.005533 6.401272 8.222839 7.712965 8.537677 35 H 6.182632 4.658049 7.120294 5.838383 6.975638 36 H 7.659273 6.337905 8.712957 7.571475 8.677677 37 H 6.512119 5.578472 7.609186 6.822881 7.747789 38 H 6.868408 5.147564 7.712169 6.221518 7.433776 39 H 8.701834 6.876631 9.572260 7.940956 9.237193 40 H 11.144828 10.183101 12.369354 11.506578 12.538431 41 H 11.132193 9.361911 12.046648 10.424372 11.727798 42 H 9.263504 8.506290 10.389194 9.717881 10.598499 43 H 2.930091 4.310244 4.261863 5.311684 5.293931 44 H 9.745319 8.179777 10.467788 9.021919 10.139083 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295766 3.306841 0.000000 34 H 9.899854 2.580934 1.778833 0.000000 35 H 8.215294 3.061753 4.278842 4.722918 0.000000 36 H 9.952641 2.503040 4.740265 4.524237 1.775893 37 H 9.054282 2.485512 4.903848 4.855916 1.774415 38 H 8.597624 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624587 3.483936 40 H 13.887841 4.520671 6.126478 4.665777 6.465095 41 H 12.858146 5.798296 6.571792 6.165766 5.526661 42 H 11.880045 4.722940 3.644495 2.545670 6.708018 43 H 6.628308 5.173742 4.587994 5.247685 5.931135 44 H 11.127767 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844421 5.935916 7.032763 6.641459 46 H 4.599187 5.558219 4.377746 5.886556 3.815883 47 H 2.672600 8.958691 7.704852 9.070993 8.136025 48 H 2.673289 8.038521 6.602079 8.237505 6.064632 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115728 4.659056 2.402310 0.000000 40 H 4.978536 6.192727 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738741 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230508 4.220465 43 H 6.849893 5.676920 6.556545 8.259591 9.368174 44 H 7.089119 8.242356 3.652965 4.475308 6.711777 45 H 7.968160 6.712046 7.407128 9.221832 11.202933 46 H 5.510559 4.979368 4.222115 5.847602 9.407379 47 H 9.698075 8.517407 8.749446 10.635286 13.285134 48 H 7.819031 7.243653 6.302735 7.904245 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430400 7.574254 0.000000 44 H 5.422337 4.165623 9.274280 0.000000 45 H 11.588950 9.326890 2.285501 10.236676 0.000000 46 H 8.331787 7.907943 4.774910 7.380416 4.298010 47 H 13.104227 11.229849 4.720161 11.421560 2.460729 48 H 10.349791 10.106302 6.331251 8.969503 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572414040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029447023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1378 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000892 -0.000001392 -0.000001066 2 9 0.000000580 -0.000000837 0.000000698 3 9 -0.000000575 0.000000909 0.000001942 4 8 -0.000000403 0.000000639 0.000000456 5 7 0.000000242 -0.000000327 0.000001854 6 7 0.000000083 -0.000000174 -0.000001070 7 7 -0.000000053 0.000000153 0.000002106 8 7 0.000000301 -0.000000299 0.000003167 9 7 -0.000000623 0.000000675 -0.000002429 10 6 -0.000000101 0.000000070 0.000000402 11 6 0.000000049 -0.000000148 -0.000000511 12 6 0.000000390 -0.000000520 0.000000915 13 6 -0.000000250 0.000000279 0.000000830 14 6 -0.000000367 0.000000477 -0.000001024 15 6 0.000000329 -0.000000509 -0.000000897 16 6 0.000000237 -0.000000143 0.000000896 17 6 -0.000000518 0.000000978 0.000001215 18 6 0.000000324 -0.000000645 -0.000001401 19 6 0.000000097 0.000000019 0.000001401 20 6 -0.000000702 0.000001225 0.000001421 21 6 0.000000605 -0.000000666 0.000002404 22 6 0.000000814 -0.000001334 -0.000001464 23 6 -0.000000416 0.000000708 0.000001634 24 6 0.000000164 -0.000000367 -0.000001628 25 6 -0.000000039 0.000000326 0.000002827 26 6 0.000000409 -0.000000781 -0.000002092 27 6 -0.000000283 0.000000325 -0.000001395 28 6 0.000000218 -0.000000544 -0.000002223 29 6 -0.000000561 0.000000608 -0.000001659 30 6 -0.000000294 0.000000157 -0.000002013 31 6 -0.000000186 0.000000533 -0.000002385 32 1 0.000000346 -0.000000533 -0.000000497 33 1 0.000000449 -0.000000623 0.000000691 34 1 0.000000720 -0.000001000 0.000000814 35 1 -0.000000613 0.000000848 -0.000001043 36 1 -0.000000503 0.000000723 -0.000000748 37 1 -0.000000267 0.000000288 -0.000001663 38 1 -0.000000402 0.000000669 0.000000984 39 1 -0.000000875 0.000001361 0.000000978 40 1 0.000000290 -0.000000359 0.000001442 41 1 -0.000001094 0.000001748 0.000001652 42 1 0.000000846 -0.000001067 0.000002319 43 1 0.000001096 -0.000001781 -0.000001674 44 1 -0.000000296 0.000000674 0.000003273 45 1 0.000000768 -0.000001311 -0.000002293 46 1 -0.000000468 0.000000649 -0.000001051 47 1 0.000000444 -0.000000830 -0.000002657 48 1 -0.000000802 0.000001149 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001111 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 0.000000026 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 3.18D-12 DEPred=-1.38D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00173 0.00267 0.00345 0.00381 0.00586 Eigenvalues --- 0.00732 0.01013 0.01252 0.01447 0.01518 Eigenvalues --- 0.01815 0.01905 0.01917 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02214 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02271 0.02397 Eigenvalues --- 0.02462 0.02510 0.02526 0.02790 0.04043 Eigenvalues --- 0.04860 0.05101 0.05214 0.05589 0.05649 Eigenvalues --- 0.05689 0.05782 0.06128 0.06643 0.06886 Eigenvalues --- 0.07822 0.08022 0.08449 0.09172 0.12648 Eigenvalues --- 0.14159 0.15127 0.15549 0.15955 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16055 0.16084 0.16270 0.16467 0.17172 Eigenvalues --- 0.17423 0.19777 0.20743 0.21733 0.22124 Eigenvalues --- 0.22620 0.22736 0.23181 0.23870 0.24011 Eigenvalues --- 0.24480 0.24703 0.24930 0.24983 0.25039 Eigenvalues --- 0.25236 0.25625 0.25875 0.26574 0.27389 Eigenvalues --- 0.28321 0.28835 0.29821 0.31411 0.32144 Eigenvalues --- 0.32742 0.33690 0.34209 0.34378 0.34444 Eigenvalues --- 0.34454 0.34608 0.34872 0.35187 0.35341 Eigenvalues --- 0.35361 0.35385 0.35466 0.35516 0.35556 Eigenvalues --- 0.35803 0.35906 0.36000 0.36055 0.36438 Eigenvalues --- 0.37087 0.41286 0.41823 0.42329 0.42780 Eigenvalues --- 0.43641 0.44755 0.44972 0.45438 0.45917 Eigenvalues --- 0.46515 0.46618 0.47097 0.47464 0.47644 Eigenvalues --- 0.48927 0.49382 0.49708 0.50216 0.52409 Eigenvalues --- 0.52899 0.53812 0.55189 0.57052 0.60710 Eigenvalues --- 0.63411 0.66752 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.75425460D-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= 1.73464253D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 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0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 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0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.851698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645149 2.625604 2 9 0 -3.560378 -0.997009 1.758474 3 9 0 -6.956544 -0.901353 -1.468923 4 8 0 -0.770054 0.266314 -1.211796 5 7 0 -2.127403 1.985372 0.758420 6 7 0 1.553461 -1.072890 0.258506 7 7 0 -1.847143 2.694279 -0.356598 8 7 0 -3.715110 3.485908 0.629562 9 7 0 8.604791 0.948134 -1.738043 10 6 0 -1.495738 -0.219750 -0.106958 11 6 0 -0.874994 -1.587792 0.300832 12 6 0 -1.371141 0.792303 1.060027 13 6 0 -2.971509 -0.418703 -0.465822 14 6 0 -0.802834 -2.540075 -0.894112 15 6 0 0.486433 -1.413604 0.912340 16 6 0 -3.933700 -0.792070 0.472939 17 6 0 -3.419124 -0.218016 -1.772632 18 6 0 2.652039 -0.969282 1.079842 19 6 0 -5.274921 -0.960540 0.168026 20 6 0 -4.754768 -0.376504 -2.130773 21 6 0 -3.248258 2.459386 1.322229 22 6 0 2.407036 -1.242441 2.403200 23 6 0 -5.662754 -0.745292 -1.148025 24 6 0 3.938452 -0.572861 0.494680 25 6 0 -2.827834 3.582708 -0.387851 26 6 0 5.135993 -0.650172 1.222188 27 6 0 3.975489 -0.100803 -0.826425 28 6 0 6.337638 -0.258638 0.653753 29 6 0 5.171996 0.291916 -1.406215 30 6 0 6.360791 0.216253 -0.666388 31 6 0 7.597630 0.619501 -1.257406 32 1 0 -1.535690 -2.012694 1.063694 33 1 0 -0.318973 1.059879 1.182442 34 1 0 -1.749369 0.384438 1.996072 35 1 0 -0.130773 -2.138371 -1.653795 36 1 0 -1.793462 -2.675403 -1.336219 37 1 0 -0.427962 -3.516457 -0.576247 38 1 0 -0.979127 1.217303 -1.286391 39 1 0 -2.687004 0.064182 -2.521126 40 1 0 -5.989051 -1.246836 0.931404 41 1 0 -5.092940 -0.218785 -3.149152 42 1 0 -3.672745 2.036739 2.221822 43 1 0 3.089899 -1.218587 3.241061 44 1 0 -2.894407 4.325742 -1.170386 45 1 0 5.135255 -1.030860 2.238645 46 1 0 3.048558 -0.045041 -1.387198 47 1 0 7.260738 -0.322651 1.220828 48 1 0 5.194261 0.659090 -2.427328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998596 3.456606 6.051020 2.946067 0.000000 6 N 2.562269 5.329823 8.685254 3.058427 4.811616 7 N 5.874090 4.586318 6.346009 2.790431 1.350688 8 N 7.092978 4.625465 5.844536 4.736005 2.188384 9 N 9.346483 12.806271 15.673168 9.414326 11.067438 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594516 2.912426 6.360879 2.408143 1.444407 13 C 4.996171 2.372487 4.137592 2.423248 2.826811 14 C 3.952455 4.125690 6.394057 2.824502 4.996500 15 C 1.749860 4.155259 7.831394 2.985438 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249435 9.941111 4.299886 5.628176 19 C 6.549092 2.338913 2.347544 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881060 3.497769 5.730313 4.168015 1.341226 22 C 1.713114 6.007157 10.138358 5.043653 5.803897 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616399 11.075404 5.078021 6.588529 25 C 7.018643 5.110494 6.190459 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453342 7.740678 27 C 4.966000 8.017118 10.980120 4.775297 6.641472 28 C 6.079131 9.986808 13.477913 7.367166 8.758052 29 C 6.285007 9.377150 12.187261 5.945285 7.799658 30 C 6.760636 10.285016 13.388223 7.151847 8.786882 31 C 8.185518 11.670895 14.634949 8.375259 10.025240 32 H 2.798282 2.369324 6.085629 3.310276 4.053128 33 H 3.249197 3.881921 7.411715 2.562342 2.075271 34 H 3.285826 2.290110 6.385462 3.356103 2.058564 35 H 4.398225 4.970763 6.939420 2.527163 5.177893 36 H 4.823022 3.939051 5.460978 3.117137 5.120727 37 H 3.893252 4.648717 7.089289 3.851013 5.910969 38 H 5.148877 4.564782 6.344410 0.976553 2.467736 39 H 6.424232 4.494874 4.502041 2.330214 3.841815 40 H 6.966786 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600403 4.761934 5.377902 42 H 5.774134 3.070984 5.747810 4.832158 2.128911 43 H 2.450279 6.817136 11.100252 6.077179 6.606747 44 H 7.961956 6.111744 6.626659 4.581872 3.128245 45 H 4.438191 8.708947 12.648101 6.961385 8.002183 46 H 4.890282 7.381026 10.042013 3.835297 5.959600 47 H 6.784025 10.855431 14.481049 8.411787 9.678739 48 H 7.108606 9.844151 12.288026 6.099577 8.094120 6 7 8 9 10 6 N 0.000000 7 N 5.112145 0.000000 8 N 6.976974 2.255768 0.000000 9 N 7.602105 10.686456 12.799446 0.000000 10 C 3.187323 2.945738 4.381778 10.297820 0.000000 11 C 2.482803 4.439980 5.823809 10.022688 1.556649 12 C 3.560152 2.418866 3.596525 10.362080 1.549720 13 C 4.629035 3.311615 4.122960 11.725934 1.531752 14 C 3.005543 5.364510 6.864066 10.068924 2.546298 15 C 1.296971 4.891880 6.460506 8.860591 2.528489 16 C 5.498525 4.146865 4.286421 12.850312 2.570504 17 C 5.439020 3.599687 4.424613 12.080383 2.544383 18 C 1.375573 5.977264 7.784090 6.859462 4.378853 19 C 6.829906 5.038114 4.734651 14.139397 3.860908 20 C 6.781399 4.586033 4.859894 13.430813 3.839489 21 C 6.055162 2.199263 1.323437 12.334664 3.505948 22 C 2.314530 6.419680 7.936230 7.769214 4.751677 23 C 7.359308 5.197682 4.985598 14.379800 4.327128 24 C 2.448262 6.698656 8.664225 5.391958 5.478784 25 C 6.425583 1.323645 1.353426 11.809696 4.038821 26 C 3.733887 7.902032 9.787767 4.832195 6.777297 27 C 2.826348 6.475821 8.609861 4.833400 5.519611 28 C 4.869043 8.759633 10.727533 3.509554 7.870323 29 C 4.210438 7.492754 9.660571 3.510672 6.812382 30 C 5.062385 8.579438 10.672109 2.592226 7.888479 31 C 6.457101 9.711844 11.821803 1.163351 9.204196 32 H 3.327824 4.926442 5.930680 10.929117 2.141651 33 H 2.984690 2.715734 4.210111 9.390170 2.164436 34 H 4.006448 3.298482 3.917985 11.021343 2.202750 35 H 2.762026 5.289912 7.049377 9.265187 2.817258 36 H 4.038947 5.458574 6.746760 11.018855 2.762236 37 H 3.254822 6.374603 7.828948 10.142632 3.496949 38 H 3.747758 1.949212 4.037703 9.598330 1.929526 39 H 5.196232 3.508271 4.763617 11.353379 2.707016 40 H 7.574466 5.860609 5.259352 14.997469 4.724718 41 H 7.517731 5.178755 5.468258 13.819579 4.711136 42 H 6.390433 3.226984 2.153410 12.946176 3.905677 43 H 3.358199 7.254520 8.675272 7.739522 5.764978 44 H 7.139362 2.102542 2.149113 11.998418 4.873259 45 H 4.092917 8.328616 10.065749 5.636324 7.080242 46 H 2.449517 5.703850 7.891903 5.655194 4.724423 47 H 5.836260 9.723355 11.632883 3.489454 8.857172 48 H 4.844469 7.616515 9.834245 3.491472 7.135304 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837534 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391988 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860312 5.826875 20 C 4.736304 4.795440 2.440053 4.672061 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395922 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511358 6.978101 5.317750 3.577390 25 C 5.569735 3.464775 4.004749 6.468802 6.134981 26 C 6.153048 6.667071 8.284597 6.581803 4.721996 27 C 5.197021 5.739581 6.963611 5.365351 4.113424 28 C 7.342566 7.790688 9.377596 7.654227 5.969709 29 C 6.558460 7.010377 8.228366 6.631818 5.499000 30 C 7.519752 7.943243 9.356026 7.678979 6.297372 31 C 8.893009 9.264946 10.649469 8.982355 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088849 2.863491 4.219225 3.066959 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781910 3.728801 39 H 3.738428 3.884110 2.130352 3.602696 4.903391 40 H 5.164054 5.049725 3.426894 5.648170 6.477659 41 H 5.618509 5.708877 3.426470 5.373882 7.003765 42 H 4.965364 2.862825 3.707338 6.236397 5.560429 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979106 45 H 6.339431 6.859028 8.567877 6.881337 4.849446 46 H 4.541342 5.120918 6.101620 4.615360 3.704771 47 H 8.284752 8.705075 10.370772 8.626189 6.868519 48 H 7.023332 7.435314 8.466933 6.967822 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095832 6.828472 4.139497 4.715408 22 C 6.643318 7.240936 1.373287 8.005494 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083151 25 C 4.593756 4.088123 7.273496 5.190216 4.735633 26 C 9.101695 9.074455 2.508410 10.468750 10.447220 27 C 8.044965 7.455826 2.477827 9.343348 8.831462 28 C 10.286770 10.054025 3.777593 11.643888 11.437175 29 C 9.360553 8.614037 3.757829 10.638842 9.975591 30 C 10.406312 9.851858 4.267277 11.724797 11.227263 31 C 11.745561 11.060550 5.696124 13.047259 12.423226 32 H 2.754880 3.848758 4.315791 3.986364 4.821224 33 H 4.123028 4.469499 3.599297 5.447252 5.719866 34 H 2.911255 4.165833 4.695150 4.192879 5.161619 35 H 4.560459 3.809874 4.072294 5.582883 4.971219 36 H 3.376479 2.978587 5.339540 4.162218 3.832177 37 H 4.562156 4.610650 4.326331 5.529888 5.567504 38 H 3.982753 2.872308 4.854439 5.031120 4.184336 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.335993 4.593899 7.095292 3.970986 5.093093 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474728 4.613434 7.991488 5.950039 5.147272 45 H 9.242332 9.483062 2.740981 10.614338 10.832016 46 H 7.264303 6.481466 2.664157 8.516875 7.845679 47 H 11.229209 11.091944 4.655976 12.595954 12.474315 48 H 9.686955 8.682646 4.627605 10.907008 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843989 2.536931 9.742246 0.000000 25 C 2.088776 7.646953 5.229362 7.989383 0.000000 26 C 8.942876 3.031960 11.056215 1.403336 9.161443 27 C 7.959510 3.767473 9.665118 1.403399 7.748922 28 C 9.986187 4.413396 12.144655 2.424900 9.992335 29 C 9.112794 4.950848 10.887344 2.425463 8.709975 30 C 10.065787 5.213668 12.071544 2.799733 9.789863 31 C 11.299248 6.618847 13.330882 4.228608 10.873225 32 H 4.795751 4.234697 4.850841 5.688860 5.923272 33 H 3.249441 3.771214 6.102927 4.611347 3.889070 34 H 2.646912 4.481985 5.145505 5.960025 4.132204 35 H 6.301968 4.868508 5.727066 4.860592 6.450388 36 H 5.962368 5.803518 4.328066 6.373987 6.413523 37 H 6.875243 4.699518 5.950574 5.373752 7.496200 38 H 3.673775 5.579383 5.080087 5.528063 3.133725 39 H 4.563265 7.204546 3.375758 7.307364 4.117126 40 H 4.626096 8.524111 2.163803 9.959933 5.920999 41 H 5.528897 9.387552 2.146254 9.745200 5.216018 42 H 1.080780 6.910112 4.801635 8.229419 3.148696 43 H 7.575067 1.081149 9.802908 2.946118 8.440438 44 H 3.133947 8.478235 5.777511 8.570689 1.081153 45 H 9.127154 2.741355 11.320251 2.164143 9.570490 46 H 7.298154 4.026466 8.742683 2.147550 6.977911 47 H 10.871477 5.079610 13.145598 3.409910 10.937045 48 H 9.411502 5.892236 11.021963 3.410703 8.778440 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402249 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131963 8.076761 7.510308 8.385452 33 H 5.716862 4.881100 6.806503 6.118959 6.982057 34 H 7.005535 6.401245 8.222837 7.712938 8.537662 35 H 6.182624 4.658069 7.120289 5.838403 6.975645 36 H 7.659266 6.337922 8.712953 7.571492 8.677684 37 H 6.512109 5.578500 7.609181 6.822909 7.747801 38 H 6.868415 5.147542 7.712173 6.221496 7.433767 39 H 8.701838 6.876630 9.572264 7.940955 9.237194 40 H 11.144827 10.183094 12.369353 11.506572 12.538427 41 H 11.132196 9.361911 12.046651 10.424373 11.727801 42 H 9.263510 8.506254 10.389195 9.717844 10.598479 43 H 2.930094 4.310238 4.261863 5.311678 5.293927 44 H 9.745330 8.179736 10.467793 9.021875 10.139063 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295746 3.306843 0.000000 34 H 9.899837 2.580936 1.778833 0.000000 35 H 8.215303 3.061753 4.278840 4.722917 0.000000 36 H 9.952649 2.503040 4.740264 4.524238 1.775893 37 H 9.054295 2.485512 4.903847 4.855916 1.774415 38 H 8.597615 4.033056 2.560415 3.472967 3.480695 39 H 10.376852 4.299985 4.507261 4.624587 3.483938 40 H 13.887837 4.520670 6.126478 4.665777 6.465100 41 H 12.858150 5.798294 6.571792 6.165767 5.526664 42 H 11.880023 4.722941 3.644495 2.545670 6.708019 43 H 6.628304 5.173742 4.587998 5.247685 5.931133 44 H 11.127742 6.856602 4.778548 5.183768 7.046710 45 H 4.583597 6.844416 5.935939 7.032778 6.641440 46 H 4.599187 5.558225 4.377690 5.886516 3.815921 47 H 2.672600 8.958688 7.704861 9.070998 8.136014 48 H 2.673289 8.038526 6.602032 8.237469 6.064662 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115725 4.659055 2.402312 0.000000 40 H 4.978542 6.192729 6.007490 4.954014 0.000000 41 H 4.495359 6.265501 4.738743 2.502602 4.302423 42 H 6.196421 7.013971 4.498289 5.230509 4.220464 43 H 6.849892 5.676917 6.556550 8.259594 9.368171 44 H 7.089119 8.242356 3.652965 4.475312 6.711778 45 H 7.968143 6.712019 7.407145 9.221837 11.202933 46 H 5.510587 4.979414 4.222076 5.847597 9.407370 47 H 9.698066 8.517394 8.749456 10.635292 13.285134 48 H 7.819056 7.243693 6.302702 7.904242 11.831318 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430402 7.574255 0.000000 44 H 5.422342 4.165623 9.274285 0.000000 45 H 11.588952 9.326913 2.285512 10.236707 0.000000 46 H 8.331787 7.907891 4.774903 7.380352 4.298009 47 H 13.104232 11.229860 4.720164 11.421578 2.460730 48 H 10.349792 10.106251 6.331244 8.969437 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574771343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031804251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000905 -0.000001412 -0.000001118 2 9 0.000000645 -0.000000873 0.000000855 3 9 -0.000000380 0.000000930 0.000001995 4 8 -0.000000350 0.000000589 0.000000505 5 7 0.000000418 -0.000000377 0.000001715 6 7 -0.000000003 -0.000000194 -0.000001080 7 7 -0.000000091 0.000000326 0.000002050 8 7 0.000000311 -0.000000249 0.000003187 9 7 -0.000000578 0.000000678 -0.000002451 10 6 0.000000023 0.000000117 0.000000378 11 6 0.000000111 -0.000000147 -0.000000531 12 6 0.000000430 -0.000000628 0.000000924 13 6 -0.000000024 0.000000341 0.000000865 14 6 -0.000000345 0.000000485 -0.000001019 15 6 0.000000282 -0.000000473 -0.000000879 16 6 0.000000021 -0.000000187 0.000000991 17 6 -0.000000702 0.000000993 0.000000928 18 6 0.000000430 -0.000000649 -0.000001393 19 6 -0.000000034 0.000000020 0.000001259 20 6 -0.000000767 0.000001198 0.000001521 21 6 0.000000370 -0.000000525 0.000002423 22 6 0.000000777 -0.000001322 -0.000001446 23 6 -0.000000456 0.000000712 0.000001575 24 6 0.000000202 -0.000000363 -0.000001622 25 6 0.000000040 0.000000141 0.000002828 26 6 0.000000407 -0.000000750 -0.000002104 27 6 -0.000000224 0.000000312 -0.000001412 28 6 0.000000210 -0.000000460 -0.000002399 29 6 -0.000000376 0.000000580 -0.000001586 30 6 -0.000000176 0.000000203 -0.000002096 31 6 -0.000000550 0.000000420 -0.000002206 32 1 0.000000302 -0.000000539 -0.000000467 33 1 0.000000458 -0.000000630 0.000000683 34 1 0.000000697 -0.000001010 0.000000860 35 1 -0.000000619 0.000000847 -0.000001042 36 1 -0.000000526 0.000000719 -0.000000760 37 1 -0.000000274 0.000000297 -0.000001667 38 1 -0.000000461 0.000000702 0.000000998 39 1 -0.000000861 0.000001377 0.000000978 40 1 0.000000318 -0.000000356 0.000001441 41 1 -0.000001058 0.000001749 0.000001694 42 1 0.000000831 -0.000001124 0.000002386 43 1 0.000001093 -0.000001782 -0.000001659 44 1 -0.000000305 0.000000669 0.000003294 45 1 0.000000773 -0.000001279 -0.000002271 46 1 -0.000000483 0.000000628 -0.000001072 47 1 0.000000412 -0.000000816 -0.000002634 48 1 -0.000000822 0.000001111 -0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000038 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= 6.82D-12 DEPred=-4.85D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00161 0.00249 0.00351 0.00371 0.00591 Eigenvalues --- 0.00729 0.01016 0.01287 0.01453 0.01518 Eigenvalues --- 0.01814 0.01905 0.01920 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02213 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02271 0.02402 Eigenvalues --- 0.02475 0.02508 0.02528 0.02792 0.04043 Eigenvalues --- 0.04860 0.05093 0.05217 0.05605 0.05649 Eigenvalues --- 0.05688 0.05788 0.06159 0.06655 0.06880 Eigenvalues --- 0.07851 0.08027 0.08453 0.09174 0.12639 Eigenvalues --- 0.14295 0.15168 0.15521 0.15957 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16051 0.16082 0.16272 0.16465 0.17170 Eigenvalues --- 0.17464 0.19772 0.20713 0.21801 0.22120 Eigenvalues --- 0.22628 0.22747 0.23171 0.23879 0.24018 Eigenvalues --- 0.24486 0.24693 0.24927 0.24984 0.25042 Eigenvalues --- 0.25231 0.25628 0.25874 0.26598 0.27390 Eigenvalues --- 0.28327 0.28836 0.29829 0.31411 0.32179 Eigenvalues --- 0.32750 0.33733 0.34209 0.34412 0.34449 Eigenvalues --- 0.34464 0.34609 0.34870 0.35225 0.35341 Eigenvalues --- 0.35361 0.35401 0.35471 0.35518 0.35560 Eigenvalues --- 0.35811 0.35909 0.36006 0.36064 0.36450 Eigenvalues --- 0.37098 0.41232 0.41754 0.42333 0.42802 Eigenvalues --- 0.43577 0.44812 0.44984 0.45419 0.46069 Eigenvalues --- 0.46528 0.46674 0.47160 0.47469 0.47643 Eigenvalues --- 0.48945 0.49405 0.49719 0.50120 0.52400 Eigenvalues --- 0.52847 0.53826 0.55157 0.57055 0.60789 Eigenvalues --- 0.63451 0.66783 1.26632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.35577535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61106425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 -0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12567 -0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84976 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34564 D8 3.00494 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94246 -0.00000 0.00000 -0.00001 -0.00001 1.94245 D14 -2.26214 -0.00000 0.00000 -0.00001 -0.00001 -2.26215 D15 -0.19338 -0.00000 0.00000 -0.00001 -0.00001 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 -0.00000 -0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00001 0.00001 -2.99233 D19 0.15689 -0.00000 0.00000 0.00001 0.00001 0.15689 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D30 -0.92907 -0.00000 0.00000 -0.00001 -0.00001 -0.92907 D31 1.22730 -0.00000 0.00000 -0.00001 -0.00001 1.22729 D32 -3.00568 -0.00000 0.00000 -0.00001 -0.00001 -3.00568 D33 -2.99935 -0.00000 0.00000 -0.00001 -0.00001 -2.99936 D34 -0.84298 0.00000 0.00000 -0.00001 -0.00001 -0.84299 D35 1.20723 -0.00000 0.00000 -0.00001 -0.00001 1.20722 D36 1.17626 -0.00000 0.00000 -0.00001 -0.00001 1.17626 D37 -2.95056 0.00000 0.00000 -0.00001 -0.00001 -2.95056 D38 -0.90034 -0.00000 0.00000 -0.00001 -0.00001 -0.90035 D39 1.23966 0.00000 0.00000 0.00000 0.00000 1.23967 D40 -0.84124 -0.00000 0.00000 0.00001 0.00001 -0.84124 D41 -2.95101 0.00000 0.00000 0.00001 0.00001 -2.95101 D42 -2.98657 0.00000 0.00000 0.00000 0.00000 -2.98657 D43 1.21571 -0.00000 0.00000 0.00000 0.00000 1.21571 D44 -0.89406 0.00000 0.00000 0.00000 0.00000 -0.89405 D45 -0.88365 0.00000 0.00000 0.00000 0.00000 -0.88364 D46 -2.96455 -0.00000 0.00000 0.00000 0.00000 -2.96455 D47 1.20887 0.00000 0.00000 0.00000 0.00000 1.20887 D48 -3.05210 -0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07975 -0.00000 0.00000 0.00000 0.00000 0.07976 D50 1.16110 -0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 -0.00000 0.00000 0.00000 0.00000 -1.99023 D52 -0.95028 0.00000 0.00000 0.00000 0.00000 -0.95028 D53 2.18157 0.00000 0.00000 0.00000 0.00000 2.18157 D54 1.11608 -0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 0.00000 -0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13340 0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04022 0.00000 0.00000 -0.00000 -0.00000 1.04022 D60 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06397 -0.00000 0.00000 -0.00000 -0.00000 1.06396 D62 -1.02922 -0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88208 -0.00000 0.00000 -0.00002 -0.00002 1.88206 D64 -1.24613 -0.00000 0.00000 -0.00002 -0.00002 -1.24615 D65 -2.23630 -0.00000 0.00000 -0.00002 -0.00002 -2.23632 D66 0.91868 -0.00000 0.00000 -0.00002 -0.00002 0.91866 D67 -0.15210 -0.00000 0.00000 -0.00002 -0.00002 -0.15212 D68 3.00288 -0.00000 0.00000 -0.00002 -0.00002 3.00286 D69 -0.00574 -0.00000 0.00000 0.00000 0.00000 -0.00574 D70 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12993 D74 0.01843 -0.00000 0.00000 -0.00000 -0.00000 0.01843 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D77 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13605 -0.00000 0.00000 0.00000 0.00000 -3.13605 D81 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D82 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13563 0.00000 0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00001 -0.00001 -3.12577 D87 3.12984 0.00000 0.00000 0.00001 0.00001 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96343 -0.00000 0.00000 -0.00006 -0.00006 -2.96349 D90 0.18051 -0.00000 0.00000 -0.00006 -0.00006 0.18044 D91 0.19370 -0.00000 0.00000 -0.00007 -0.00007 0.19364 D92 -2.94555 -0.00000 0.00000 -0.00007 -0.00007 -2.94561 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00001 0.00001 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.925815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645121 2.625602 2 9 0 -3.560386 -0.997028 1.758461 3 9 0 -6.956532 -0.901359 -1.468956 4 8 0 -0.770050 0.266348 -1.211774 5 7 0 -2.127426 1.985369 0.758455 6 7 0 1.553468 -1.072886 0.258502 7 7 0 -1.847169 2.694294 -0.356552 8 7 0 -3.715154 3.485884 0.629605 9 7 0 8.604811 0.948064 -1.738071 10 6 0 -1.495739 -0.219736 -0.106949 11 6 0 -0.874989 -1.587780 0.300826 12 6 0 -1.371155 0.792304 1.060050 13 6 0 -2.971507 -0.418693 -0.465824 14 6 0 -0.802824 -2.540048 -0.894129 15 6 0 0.486437 -1.413591 0.912336 16 6 0 -3.933701 -0.792078 0.472926 17 6 0 -3.419114 -0.217994 -1.772635 18 6 0 2.652044 -0.969270 1.079839 19 6 0 -5.274919 -0.960553 0.168002 20 6 0 -4.754755 -0.376486 -2.130787 21 6 0 -3.248293 2.459360 1.322263 22 6 0 2.407036 -1.242416 2.403199 23 6 0 -5.662745 -0.745292 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827872 3.582709 -0.387802 26 6 0 5.135989 -0.650096 1.222210 27 6 0 3.975512 -0.100894 -0.826462 28 6 0 6.337637 -0.258579 0.653770 29 6 0 5.172022 0.291806 -1.406259 30 6 0 6.360805 0.216218 -0.666405 31 6 0 7.597648 0.619447 -1.257429 32 1 0 -1.535684 -2.012693 1.063682 33 1 0 -0.318989 1.059887 1.182471 34 1 0 -1.749381 0.384424 1.996090 35 1 0 -0.130765 -2.138332 -1.653808 36 1 0 -1.793452 -2.675377 -1.336237 37 1 0 -0.427946 -3.516431 -0.576275 38 1 0 -0.979135 1.217334 -1.286362 39 1 0 -2.686992 0.064218 -2.521122 40 1 0 -5.989052 -1.246863 0.931372 41 1 0 -5.092921 -0.218757 -3.149166 42 1 0 -3.672778 2.036696 2.221847 43 1 0 3.089895 -1.218561 3.241063 44 1 0 -2.894451 4.325752 -1.170327 45 1 0 5.135242 -1.030708 2.238696 46 1 0 3.048590 -0.045188 -1.387255 47 1 0 7.260728 -0.322533 1.220866 48 1 0 5.194298 0.658909 -2.427397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550889 4.266661 6.300971 0.000000 5 N 4.998573 3.456599 6.051018 2.946067 0.000000 6 N 2.562269 5.329834 8.685253 3.058430 4.811638 7 N 5.874067 4.586311 6.346003 2.790433 1.350688 8 N 7.092955 4.625448 5.844518 4.736004 2.188384 9 N 9.346486 12.806293 15.673168 9.414337 11.067501 10 C 3.817421 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594494 2.912425 6.360881 2.408141 1.444407 13 C 4.996165 2.372487 4.137592 2.423249 2.826809 14 C 3.952465 4.125687 6.394048 2.824505 4.996500 15 C 1.749860 4.155265 7.831393 2.985431 4.290559 16 C 5.230960 1.354242 3.594489 3.737268 3.325412 17 C 6.230557 3.618770 3.615595 2.750762 3.595788 18 C 2.537308 6.249447 9.941112 4.299881 5.628190 19 C 6.549094 2.338913 2.347543 4.868564 4.351299 20 C 7.389887 4.115561 2.358247 4.139528 4.563873 21 C 5.881038 3.497755 5.730303 4.168013 1.341226 22 C 1.713114 6.007164 10.138358 5.043637 5.803889 23 C 7.500753 3.595982 1.342096 4.996593 4.856928 24 C 3.976587 7.616413 11.075405 5.078022 6.588558 25 C 7.018620 5.110481 6.190444 3.988962 2.087109 26 C 4.704941 8.719797 12.390907 6.453329 7.740669 27 C 4.966003 8.017146 10.980124 4.775321 6.641559 28 C 6.079132 9.986817 13.477910 7.367158 8.758057 29 C 6.285011 9.377179 12.187263 5.945308 7.799749 30 C 6.760639 10.285036 13.388223 7.151855 8.786933 31 C 8.185521 11.670916 14.634949 8.375269 10.025298 32 H 2.798285 2.369327 6.085632 3.310276 4.053126 33 H 3.249172 3.881922 7.411715 2.562337 2.075272 34 H 3.285805 2.290113 6.385468 3.356102 2.058564 35 H 4.398234 4.970760 6.939407 2.527165 5.177894 36 H 4.823030 3.939044 5.460966 3.117144 5.120725 37 H 3.893271 4.648717 7.089282 3.851014 5.910968 38 H 5.148859 4.564779 6.344405 0.976553 2.467738 39 H 6.424223 4.494874 4.502040 2.330217 3.841818 40 H 6.966791 2.577773 2.610932 5.841307 5.038787 41 H 8.342797 5.199921 2.600403 4.761936 5.377903 42 H 5.774112 3.070967 5.747803 4.832155 2.128911 43 H 2.450277 6.817142 11.100252 6.077162 6.606736 44 H 7.961933 6.111731 6.626641 4.581873 3.128245 45 H 4.438191 8.708943 12.648099 6.961363 8.002136 46 H 4.890286 7.381063 10.042020 3.835344 5.959730 47 H 6.784024 10.855434 14.481044 8.411772 9.678722 48 H 7.108609 9.844188 12.288031 6.099614 8.094245 6 7 8 9 10 6 N 0.000000 7 N 5.112168 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602104 10.686525 12.799530 0.000000 10 C 3.187331 2.945738 4.381773 10.297837 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362125 1.549720 13 C 4.629040 3.311610 4.122948 11.725945 1.531752 14 C 3.005534 5.364511 6.864058 10.068901 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498532 4.146859 4.286405 12.850327 2.570504 17 C 5.439019 3.599684 4.424603 12.080384 2.544383 18 C 1.375573 5.977277 7.784107 6.859462 4.378856 19 C 6.829910 5.038108 4.734633 14.139407 3.860907 20 C 6.781397 4.586029 4.859881 13.430811 3.839489 21 C 6.055184 2.199263 1.323437 12.334737 3.505944 22 C 2.314529 6.419670 7.936225 7.769217 4.751670 23 C 7.359309 5.197676 4.985581 14.379803 4.327128 24 C 2.448262 6.698685 8.664261 5.391958 5.478792 25 C 6.425605 1.323645 1.353426 11.809777 4.038817 26 C 3.733892 7.902021 9.787760 4.832195 6.777293 27 C 2.826342 6.475917 8.609962 4.833400 5.519639 28 C 4.869046 8.759638 10.727544 3.509554 7.870323 29 C 4.210433 7.492855 9.660681 3.510672 6.812409 30 C 5.062384 8.579493 10.672174 2.592225 7.888493 31 C 6.457100 9.711907 11.821879 1.163351 9.204212 32 H 3.327824 4.926441 5.930672 10.929114 2.141651 33 H 2.984716 2.715734 4.210114 9.390223 2.164435 34 H 4.006466 3.298482 3.917984 11.021385 2.202752 35 H 2.762018 5.289914 7.049371 9.265163 2.817257 36 H 4.038940 5.458574 6.746748 11.018832 2.762237 37 H 3.254807 6.374604 7.828940 10.142593 3.496949 38 H 3.747771 1.949215 4.037703 9.598363 1.929525 39 H 5.196230 3.508271 4.763612 11.353377 2.707018 40 H 7.574472 5.860602 5.259332 14.997482 4.724718 41 H 7.517727 5.178752 5.468247 13.819571 4.711136 42 H 6.390451 3.226984 2.153410 12.946246 3.905672 43 H 3.358200 7.254507 8.675264 7.739531 5.764970 44 H 7.139385 2.102542 2.149113 11.998505 4.873256 45 H 4.092927 8.328566 10.065698 5.636322 7.080228 46 H 2.449504 5.703996 7.892049 5.655194 4.724466 47 H 5.836265 9.723336 11.632867 3.489454 8.857165 48 H 4.844462 7.616656 9.834398 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638536 1.395847 3.606755 4.887930 18 C 3.664612 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736302 4.795442 2.440053 4.672053 6.148681 21 C 4.801588 2.524179 3.399567 5.990558 5.395924 22 C 3.912919 4.496538 6.151303 4.781153 2.437350 23 C 5.072636 5.065338 2.795507 5.186950 6.519528 24 C 4.923101 5.511381 6.978106 5.317741 3.577391 25 C 5.569732 3.464775 4.004740 6.468797 6.134983 26 C 6.153053 6.667064 8.284594 6.581817 4.722000 27 C 5.197015 5.739649 6.963628 5.365309 4.113421 28 C 7.342569 7.790693 9.377595 7.654232 5.969711 29 C 6.558454 7.010445 8.228383 6.631776 5.498997 30 C 7.519751 7.943281 9.356034 7.678960 6.297372 31 C 8.893007 9.264988 10.649479 8.982333 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088849 2.863496 4.219226 3.066963 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705441 3.781911 3.728799 39 H 3.738428 3.884113 2.130352 3.602693 4.903387 40 H 5.164054 5.049726 3.426894 5.648163 6.477663 41 H 5.618507 5.708878 3.426470 5.373874 7.003761 42 H 4.965357 2.862823 3.707330 6.236388 5.560429 43 H 4.949912 5.357365 7.149923 5.830901 3.498429 44 H 6.419686 4.447501 4.797085 7.182645 6.979108 45 H 6.339443 6.858992 8.567868 6.881375 4.849455 46 H 4.541330 5.121020 6.101648 4.615288 3.704764 47 H 8.284757 8.705063 10.370766 8.626207 6.868523 48 H 7.023322 7.435405 8.466957 6.967762 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429724 4.095827 6.828488 4.139485 4.715401 22 C 6.643320 7.240930 1.373288 8.005497 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707173 1.467795 9.227316 9.083149 25 C 4.593742 4.088114 7.273511 5.190201 4.735621 26 C 9.101696 9.074449 2.508411 10.468751 10.447214 27 C 8.044986 7.455833 2.477827 9.343363 8.831465 28 C 10.286774 10.054019 3.777594 11.643891 11.437169 29 C 9.360573 8.614044 3.757830 10.638857 9.975593 30 C 10.406324 9.851858 4.267277 11.724806 11.227260 31 C 11.745575 11.060551 5.696125 13.047269 12.423224 32 H 2.754884 3.848760 4.315792 3.986367 4.821227 33 H 4.123029 4.469498 3.599313 5.447253 5.719866 34 H 2.911261 4.165838 4.695162 4.192885 5.161625 35 H 4.560452 3.809864 4.072292 5.582873 4.971207 36 H 3.376471 2.978583 5.339537 4.162207 3.832170 37 H 4.562154 4.610646 4.326325 5.529883 5.567498 38 H 3.982749 2.872303 4.854443 5.031116 4.184331 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335980 4.593894 7.095308 3.970974 5.093088 43 H 7.561440 8.276806 2.219177 8.915178 9.544863 44 H 5.474715 4.613423 7.991503 5.950023 5.147257 45 H 9.242327 9.483053 2.740984 10.614336 10.832009 46 H 7.264332 6.481480 2.664157 8.516896 7.845686 47 H 11.229209 11.091934 4.655977 12.595953 12.474306 48 H 9.686981 8.682658 4.627605 10.907028 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845021 0.000000 23 C 4.711880 8.830620 0.000000 24 C 7.844021 2.536932 9.742248 0.000000 25 C 2.088776 7.646945 5.229348 7.989416 0.000000 26 C 8.942869 3.031957 11.056213 1.403336 9.161434 27 C 7.959602 3.767479 9.665126 1.403399 7.749025 28 C 9.986197 4.413396 12.144654 2.424900 9.992343 29 C 9.112893 4.950854 10.887351 2.425464 8.710086 30 C 10.065845 5.213671 12.071546 2.799734 9.789926 31 C 11.299314 6.618850 13.330885 4.228608 10.873299 32 H 4.795743 4.234698 4.850845 5.688860 5.923266 33 H 3.249444 3.771205 6.102927 4.611377 3.889072 34 H 2.646912 4.481980 5.145511 5.960047 4.132204 35 H 6.301964 4.868512 5.727054 4.860583 6.450386 36 H 5.962357 5.803521 4.328056 6.373979 6.413517 37 H 6.875237 4.699525 5.950568 5.373736 7.496196 38 H 3.673776 5.579372 5.080082 5.528077 3.133726 39 H 4.563263 7.204537 3.375758 7.307360 4.117121 40 H 4.626083 8.524118 2.163803 9.959943 5.920983 41 H 5.528892 9.387545 2.146254 9.745194 5.216007 42 H 1.080780 6.910109 4.801628 8.229450 3.148697 43 H 7.575060 1.081149 9.802908 2.946122 8.440428 44 H 3.133947 8.478227 5.777494 8.570724 1.081153 45 H 9.127106 2.741348 11.320248 2.164144 9.570438 46 H 7.298286 4.026474 8.742695 2.147549 6.978062 47 H 10.871463 5.079608 13.145593 3.409910 10.937027 48 H 9.411637 5.892243 11.021973 3.410703 8.778597 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716853 4.881184 6.806508 6.119042 6.982103 34 H 7.005529 6.401306 8.222842 7.713000 8.537697 35 H 6.182639 4.658022 7.120296 5.838356 6.975625 36 H 7.659280 6.337884 8.712958 7.571453 8.677666 37 H 6.512128 5.578434 7.609187 6.822843 7.747769 38 H 6.868405 5.147597 7.712172 6.221552 7.433794 39 H 8.701828 6.876633 9.572255 7.940958 9.237191 40 H 11.144831 10.183111 12.369359 11.506589 12.538439 41 H 11.132188 9.361908 12.046642 10.424369 11.727794 42 H 9.263504 8.506340 10.389205 9.717936 10.598534 43 H 2.930089 4.310250 4.261864 5.311691 5.293935 44 H 9.745320 8.179842 10.467801 9.021993 10.139130 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295796 3.306842 0.000000 34 H 9.899876 2.580934 1.778833 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524237 1.775893 37 H 9.054259 2.485512 4.903850 4.855916 1.774415 38 H 8.597646 4.033055 2.560414 3.472968 3.480696 39 H 10.376849 4.299988 4.507260 4.624592 3.483928 40 H 13.887850 4.520674 6.126480 4.665783 6.465091 41 H 12.858141 5.798296 6.571791 6.165773 5.526650 42 H 11.880086 4.722930 3.644497 2.545668 6.708012 43 H 6.628313 5.173743 4.587986 5.247677 5.931138 44 H 11.127821 6.856598 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935893 7.032743 6.641479 46 H 4.599187 5.558214 4.377816 5.886605 3.815836 47 H 2.672599 8.958694 7.704847 9.070987 8.136034 48 H 2.673289 8.038516 6.602141 8.237551 6.064594 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115726 4.659052 2.402308 0.000000 40 H 4.978531 6.192725 6.007485 4.954014 0.000000 41 H 4.495353 6.265494 4.738738 2.502601 4.302423 42 H 6.196407 7.013961 4.498289 5.230507 4.220451 43 H 6.849895 5.676926 6.556537 8.259584 9.368178 44 H 7.089113 8.242353 3.652965 4.475305 6.711761 45 H 7.968179 6.712075 7.407114 9.221826 11.202934 46 H 5.510523 4.979309 4.222169 5.847608 9.407392 47 H 9.698083 8.517418 8.749441 10.635280 13.285137 48 H 7.818998 7.243600 6.302783 7.904250 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430394 7.574249 0.000000 44 H 5.422328 4.165623 9.274274 0.000000 45 H 11.588945 9.326868 2.285491 10.236653 0.000000 46 H 8.331787 7.908012 4.774918 7.380509 4.298010 47 H 13.104221 11.229847 4.720159 11.421558 2.460727 48 H 10.349789 10.106375 6.331260 8.969605 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572362514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029395035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2302 1678. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000815 -0.000001395 -0.000001144 2 9 0.000000526 -0.000000828 0.000000599 3 9 -0.000000789 0.000000885 0.000001888 4 8 -0.000000440 0.000000659 0.000000153 5 7 -0.000000041 -0.000000319 0.000001842 6 7 0.000000100 -0.000000203 -0.000000956 7 7 0.000000123 0.000000097 0.000001843 8 7 0.000000348 -0.000000286 0.000002904 9 7 -0.000000593 0.000000689 -0.000002446 10 6 -0.000000068 -0.000000070 0.000000707 11 6 0.000000118 -0.000000076 -0.000000561 12 6 0.000000536 -0.000000478 0.000000830 13 6 -0.000000208 0.000000332 0.000000670 14 6 -0.000000394 0.000000386 -0.000000968 15 6 0.000000342 -0.000000511 -0.000000864 16 6 0.000000295 -0.000000205 0.000001186 17 6 -0.000000573 0.000001020 0.000001156 18 6 0.000000291 -0.000000569 -0.000001382 19 6 -0.000000093 0.000000040 0.000001254 20 6 -0.000000856 0.000001156 0.000001491 21 6 0.000000806 -0.000000658 0.000002533 22 6 0.000000866 -0.000001377 -0.000001422 23 6 -0.000000003 0.000000785 0.000001656 24 6 0.000000144 -0.000000405 -0.000001700 25 6 -0.000000186 0.000000343 0.000003217 26 6 0.000000505 -0.000000761 -0.000002113 27 6 -0.000000378 0.000000349 -0.000001390 28 6 0.000000168 -0.000000534 -0.000002310 29 6 -0.000000394 0.000000598 -0.000001514 30 6 -0.000000174 0.000000183 -0.000002080 31 6 -0.000000371 0.000000492 -0.000002319 32 1 0.000000334 -0.000000530 -0.000000473 33 1 0.000000418 -0.000000575 0.000000713 34 1 0.000000625 -0.000001071 0.000000782 35 1 -0.000000595 0.000000882 -0.000001045 36 1 -0.000000523 0.000000719 -0.000000758 37 1 -0.000000269 0.000000299 -0.000001683 38 1 -0.000000339 0.000000740 0.000001020 39 1 -0.000000815 0.000001349 0.000001034 40 1 0.000000351 -0.000000365 0.000001487 41 1 -0.000001090 0.000001748 0.000001678 42 1 0.000000746 -0.000001030 0.000002341 43 1 0.000001160 -0.000001754 -0.000001723 44 1 -0.000000280 0.000000627 0.000003282 45 1 0.000000722 -0.000001343 -0.000002268 46 1 -0.000000456 0.000000650 -0.000001050 47 1 0.000000423 -0.000000826 -0.000002660 48 1 -0.000000835 0.000001141 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000051 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= -5.68D-11 DEPred=-1.93D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00265 0.00348 0.00383 0.00588 Eigenvalues --- 0.00732 0.01013 0.01255 0.01448 0.01518 Eigenvalues --- 0.01817 0.01906 0.01918 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02160 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02214 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02271 0.02401 Eigenvalues --- 0.02465 0.02510 0.02535 0.02791 0.04042 Eigenvalues --- 0.04860 0.05101 0.05212 0.05595 0.05649 Eigenvalues --- 0.05689 0.05785 0.06132 0.06644 0.06878 Eigenvalues --- 0.07831 0.08035 0.08450 0.09173 0.12651 Eigenvalues --- 0.14205 0.15130 0.15544 0.15958 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16058 0.16081 0.16265 0.16467 0.17167 Eigenvalues --- 0.17447 0.19793 0.20743 0.21725 0.22121 Eigenvalues --- 0.22618 0.22740 0.23188 0.23860 0.24023 Eigenvalues --- 0.24481 0.24707 0.24931 0.24983 0.25039 Eigenvalues --- 0.25230 0.25633 0.25875 0.26590 0.27390 Eigenvalues --- 0.28335 0.28833 0.29820 0.31414 0.32144 Eigenvalues --- 0.32741 0.33676 0.34207 0.34412 0.34447 Eigenvalues --- 0.34463 0.34608 0.34868 0.35232 0.35341 Eigenvalues --- 0.35364 0.35393 0.35467 0.35516 0.35557 Eigenvalues --- 0.35818 0.35911 0.36004 0.36056 0.36457 Eigenvalues --- 0.37100 0.41203 0.41742 0.42335 0.42785 Eigenvalues --- 0.43721 0.44771 0.44986 0.45440 0.45971 Eigenvalues --- 0.46519 0.46595 0.47097 0.47465 0.47634 Eigenvalues --- 0.48944 0.49389 0.49743 0.50116 0.52383 Eigenvalues --- 0.52892 0.53814 0.55176 0.57093 0.60732 Eigenvalues --- 0.63401 0.66767 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.28633467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59996565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84976 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34564 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00493 0.00000 0.00000 0.00001 0.00001 3.00494 D9 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 0.00000 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.338033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645150 2.625604 2 9 0 -3.560379 -0.997010 1.758474 3 9 0 -6.956545 -0.901352 -1.468923 4 8 0 -0.770054 0.266312 -1.211796 5 7 0 -2.127402 1.985371 0.758419 6 7 0 1.553461 -1.072891 0.258506 7 7 0 -1.847141 2.694279 -0.356598 8 7 0 -3.715106 3.485910 0.629563 9 7 0 8.604789 0.948138 -1.738044 10 6 0 -1.495738 -0.219752 -0.106958 11 6 0 -0.874994 -1.587794 0.300832 12 6 0 -1.371141 0.792302 1.060027 13 6 0 -2.971509 -0.418704 -0.465822 14 6 0 -0.802835 -2.540076 -0.894112 15 6 0 0.486433 -1.413606 0.912340 16 6 0 -3.933701 -0.792071 0.472939 17 6 0 -3.419124 -0.218016 -1.772632 18 6 0 2.652039 -0.969283 1.079842 19 6 0 -5.274921 -0.960539 0.168025 20 6 0 -4.754768 -0.376503 -2.130773 21 6 0 -3.248256 2.459387 1.322229 22 6 0 2.407036 -1.242442 2.403199 23 6 0 -5.662754 -0.745291 -1.148026 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827830 3.582709 -0.387851 26 6 0 5.135992 -0.650169 1.222188 27 6 0 3.975488 -0.100804 -0.826426 28 6 0 6.337637 -0.258634 0.653754 29 6 0 5.171995 0.291915 -1.406216 30 6 0 6.360789 0.216255 -0.666388 31 6 0 7.597629 0.619504 -1.257406 32 1 0 -1.535691 -2.012695 1.063694 33 1 0 -0.318973 1.059877 1.182443 34 1 0 -1.749370 0.384436 1.996072 35 1 0 -0.130774 -2.138373 -1.653795 36 1 0 -1.793464 -2.675404 -1.336218 37 1 0 -0.427963 -3.516458 -0.576247 38 1 0 -0.979126 1.217302 -1.286390 39 1 0 -2.687003 0.064182 -2.521126 40 1 0 -5.989051 -1.246836 0.931404 41 1 0 -5.092940 -0.218783 -3.149152 42 1 0 -3.672743 2.036740 2.221821 43 1 0 3.089898 -1.218588 3.241061 44 1 0 -2.894402 4.325744 -1.170385 45 1 0 5.135255 -1.030856 2.238646 46 1 0 3.048558 -0.045044 -1.387199 47 1 0 7.260737 -0.322645 1.220829 48 1 0 5.194260 0.659087 -2.427330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998596 3.456607 6.051020 2.946067 0.000000 6 N 2.562269 5.329823 8.685254 3.058427 4.811615 7 N 5.874089 4.586319 6.346009 2.790430 1.350688 8 N 7.092977 4.625468 5.844538 4.736005 2.188384 9 N 9.346483 12.806270 15.673167 9.414324 11.067435 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370910 2.395155 3.813846 12 C 3.594515 2.912426 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125689 6.394057 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985438 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249436 9.941111 4.299886 5.628175 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139526 4.563873 21 C 5.881060 3.497772 5.730314 4.168015 1.341226 22 C 1.713114 6.007158 10.138359 5.043653 5.803896 23 C 7.500754 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616399 11.075404 5.078020 6.588527 25 C 7.018642 5.110496 6.190461 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453340 7.740676 27 C 4.966000 8.017118 10.980119 4.775296 6.641471 28 C 6.079131 9.986808 13.477912 7.367165 8.758048 29 C 6.285007 9.377150 12.187260 5.945284 7.799657 30 C 6.760637 10.285016 13.388222 7.151846 8.786879 31 C 8.185518 11.670895 14.634948 8.375257 10.025237 32 H 2.798282 2.369324 6.085630 3.310277 4.053128 33 H 3.249196 3.881921 7.411715 2.562343 2.075271 34 H 3.285827 2.290109 6.385461 3.356103 2.058564 35 H 4.398226 4.970762 6.939420 2.527163 5.177892 36 H 4.823022 3.939050 5.460978 3.117137 5.120727 37 H 3.893253 4.648717 7.089290 3.851013 5.910969 38 H 5.148877 4.564783 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841815 40 H 6.966787 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377902 42 H 5.774135 3.070986 5.747811 4.832158 2.128911 43 H 2.450280 6.817136 11.100253 6.077179 6.606746 44 H 7.961955 6.111746 6.626662 4.581872 3.128245 45 H 4.438191 8.708947 12.648101 6.961384 8.002180 46 H 4.890282 7.381026 10.042012 3.835297 5.959600 47 H 6.784025 10.855431 14.481048 8.411785 9.678735 48 H 7.108605 9.844151 12.288025 6.099576 8.094119 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976973 2.255767 0.000000 9 N 7.602105 10.686452 12.799440 0.000000 10 C 3.187323 2.945739 4.381779 10.297818 0.000000 11 C 2.482803 4.439981 5.823810 10.022687 1.556649 12 C 3.560151 2.418867 3.596525 10.362078 1.549720 13 C 4.629035 3.311615 4.122962 11.725932 1.531752 14 C 3.005543 5.364510 6.864067 10.068925 2.546298 15 C 1.296971 4.891879 6.460506 8.860591 2.528489 16 C 5.498525 4.146866 4.286424 12.850311 2.570504 17 C 5.439020 3.599687 4.424614 12.080381 2.544383 18 C 1.375573 5.977262 7.784088 6.859462 4.378852 19 C 6.829906 5.038115 4.734654 14.139396 3.860908 20 C 6.781398 4.586033 4.859896 13.430811 3.839489 21 C 6.055162 2.199263 1.323437 12.334660 3.505949 22 C 2.314530 6.419678 7.936228 7.769214 4.751677 23 C 7.359308 5.197682 4.985601 14.379799 4.327128 24 C 2.448262 6.698653 8.664223 5.391957 5.478783 25 C 6.425582 1.323645 1.353425 11.809690 4.038821 26 C 3.733887 7.902028 9.787763 4.832195 6.777296 27 C 2.826348 6.475819 8.609858 4.833400 5.519610 28 C 4.869043 8.759629 10.727528 3.509554 7.870322 29 C 4.210438 7.492751 9.660568 3.510671 6.812381 30 C 5.062385 8.579434 10.672104 2.592225 7.888478 31 C 6.457101 9.711839 11.821798 1.163351 9.204195 32 H 3.327824 4.926442 5.930681 10.929117 2.141651 33 H 2.984689 2.715734 4.210111 9.390168 2.164436 34 H 4.006448 3.298482 3.917985 11.021342 2.202750 35 H 2.762027 5.289911 7.049377 9.265188 2.817257 36 H 4.038947 5.458574 6.746762 11.018856 2.762236 37 H 3.254823 6.374603 7.828949 10.142633 3.496949 38 H 3.747757 1.949212 4.037703 9.598327 1.929526 39 H 5.196232 3.508270 4.763618 11.353377 2.707016 40 H 7.574466 5.860610 5.259355 14.997468 4.724718 41 H 7.517731 5.178755 5.468259 13.819577 4.711136 42 H 6.390432 3.226984 2.153410 12.946173 3.905678 43 H 3.358199 7.254518 8.675270 7.739522 5.764978 44 H 7.139361 2.102542 2.149113 11.998411 4.873260 45 H 4.092917 8.328611 10.065745 5.636324 7.080241 46 H 2.449516 5.703849 7.891902 5.655193 4.724422 47 H 5.836260 9.723350 11.632877 3.489454 8.857170 48 H 4.844469 7.616512 9.834242 3.491472 7.135303 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556423 3.638535 1.395847 3.606762 4.887932 18 C 3.664611 4.391987 5.858029 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860312 5.826875 20 C 4.736304 4.795440 2.440053 4.672061 6.148683 21 C 4.801593 2.524180 3.399577 5.990566 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511357 6.978100 5.317751 3.577390 25 C 5.569736 3.464775 4.004751 6.468803 6.134981 26 C 6.153048 6.667069 8.284596 6.581804 4.721996 27 C 5.197021 5.739580 6.963610 5.365352 4.113424 28 C 7.342566 7.790686 9.377595 7.654228 5.969709 29 C 6.558460 7.010376 8.228365 6.631819 5.498999 30 C 7.519752 7.943242 9.356025 7.678980 6.297372 31 C 8.893009 9.264944 10.649468 8.982356 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088849 2.863491 4.219225 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903391 40 H 5.164054 5.049725 3.426894 5.648169 6.477659 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707339 6.236398 5.560429 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797097 7.182650 6.979106 45 H 6.339432 6.859026 8.567876 6.881339 4.849446 46 H 4.541342 5.120918 6.101620 4.615360 3.704771 47 H 8.284752 8.705072 10.370770 8.626191 6.868519 48 H 7.023332 7.435314 8.466932 6.967822 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429738 4.095833 6.828471 4.139499 4.715408 22 C 6.643318 7.240936 1.373287 8.005494 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707174 1.467794 9.227309 9.083150 25 C 4.593758 4.088125 7.273494 5.190218 4.735635 26 C 9.101694 9.074455 2.508410 10.468750 10.447219 27 C 8.044965 7.455825 2.477827 9.343348 8.831461 28 C 10.286770 10.054024 3.777593 11.643888 11.437174 29 C 9.360552 8.614036 3.757829 10.638841 9.975590 30 C 10.406311 9.851856 4.267277 11.724797 11.227262 31 C 11.745561 11.060549 5.696124 13.047258 12.423225 32 H 2.754880 3.848758 4.315791 3.986364 4.821224 33 H 4.123028 4.469499 3.599296 5.447252 5.719866 34 H 2.911255 4.165832 4.695150 4.192878 5.161618 35 H 4.560458 3.809874 4.072295 5.582882 4.971219 36 H 3.376479 2.978588 5.339540 4.162218 3.832178 37 H 4.562157 4.610651 4.326332 5.529888 5.567505 38 H 3.982754 2.872309 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335995 4.593899 7.095292 3.970987 5.093094 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474731 4.613435 7.991485 5.950042 5.147274 45 H 9.242331 9.483062 2.740981 10.614338 10.832015 46 H 7.264303 6.481465 2.664157 8.516875 7.845678 47 H 11.229209 11.091942 4.655976 12.595953 12.474314 48 H 9.686954 8.682645 4.627605 10.907007 10.007175 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843987 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229364 7.989379 0.000000 26 C 8.942873 3.031959 11.056215 1.403335 9.161438 27 C 7.959509 3.767473 9.665118 1.403399 7.748919 28 C 9.986183 4.413396 12.144655 2.424900 9.992329 29 C 9.112792 4.950848 10.887343 2.425463 8.709971 30 C 10.065784 5.213668 12.071543 2.799733 9.789858 31 C 11.299244 6.618846 13.330881 4.228607 10.873219 32 H 4.795752 4.234697 4.850842 5.688860 5.923272 33 H 3.249441 3.771213 6.102927 4.611346 3.889070 34 H 2.646912 4.481985 5.145504 5.960025 4.132204 35 H 6.301969 4.868508 5.727066 4.860593 6.450388 36 H 5.962369 5.803518 4.328067 6.373988 6.413525 37 H 6.875245 4.699518 5.950574 5.373753 7.496201 38 H 3.673775 5.579382 5.080087 5.528061 3.133725 39 H 4.563265 7.204546 3.375758 7.307363 4.117127 40 H 4.626098 8.524112 2.163803 9.959933 5.921002 41 H 5.528897 9.387552 2.146254 9.745199 5.216019 42 H 1.080780 6.910112 4.801636 8.229418 3.148696 43 H 7.575066 1.081149 9.802909 2.946118 8.440436 44 H 3.133947 8.478233 5.777514 8.570686 1.081153 45 H 9.127150 2.741354 11.320251 2.164143 9.570485 46 H 7.298153 4.026467 8.742683 2.147550 6.977910 47 H 10.871473 5.079610 13.145597 3.409910 10.937039 48 H 9.411501 5.892236 11.021962 3.410703 8.778437 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131963 8.076761 7.510308 8.385452 33 H 5.716860 4.881099 6.806500 6.118958 6.982056 34 H 7.005535 6.401245 8.222836 7.712938 8.537661 35 H 6.182625 4.658070 7.120291 5.838403 6.975646 36 H 7.659268 6.337922 8.712954 7.571492 8.677684 37 H 6.512111 5.578500 7.609183 6.822909 7.747802 38 H 6.868412 5.147540 7.712170 6.221494 7.433765 39 H 8.701837 6.876628 9.572262 7.940954 9.237193 40 H 11.144827 10.183093 12.369353 11.506571 12.538426 41 H 11.132195 9.361910 12.046650 10.424372 11.727800 42 H 9.263508 8.506254 10.389192 9.717843 10.598477 43 H 2.930093 4.310238 4.261863 5.311678 5.293927 44 H 9.745325 8.179733 10.467786 9.021871 10.139057 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295744 3.306842 0.000000 34 H 9.899836 2.580935 1.778833 0.000000 35 H 8.215304 3.061753 4.278840 4.722917 0.000000 36 H 9.952650 2.503040 4.740264 4.524237 1.775893 37 H 9.054297 2.485512 4.903847 4.855916 1.774415 38 H 8.597612 4.033056 2.560415 3.472966 3.480695 39 H 10.376851 4.299985 4.507261 4.624586 3.483938 40 H 13.887836 4.520670 6.126478 4.665776 6.465099 41 H 12.858148 5.798294 6.571792 6.165766 5.526664 42 H 11.880020 4.722942 3.644495 2.545670 6.708019 43 H 6.628304 5.173742 4.587997 5.247685 5.931134 44 H 11.127736 6.856603 4.778548 5.183768 7.046711 45 H 4.583596 6.844416 5.935936 7.032777 6.641442 46 H 4.599187 5.558225 4.377691 5.886517 3.815920 47 H 2.672600 8.958688 7.704858 9.070997 8.136016 48 H 2.673288 8.038526 6.602032 8.237469 6.064662 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659056 2.402312 0.000000 40 H 4.978541 6.192729 6.007490 4.954014 0.000000 41 H 4.495360 6.265502 4.738743 2.502602 4.302423 42 H 6.196422 7.013972 4.498289 5.230509 4.220466 43 H 6.849892 5.676918 6.556549 8.259594 9.368172 44 H 7.089121 8.242357 3.652965 4.475313 6.711781 45 H 7.968145 6.712022 7.407142 9.221836 11.202933 46 H 5.510587 4.979413 4.222075 5.847596 9.407369 47 H 9.698067 8.517396 8.749453 10.635290 13.285134 48 H 7.819056 7.243692 6.302701 7.904240 11.831318 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430402 7.574255 0.000000 44 H 5.422344 4.165623 9.274283 0.000000 45 H 11.588952 9.326911 2.285511 10.236701 0.000000 46 H 8.331785 7.907891 4.774904 7.380350 4.298009 47 H 13.104230 11.229856 4.720164 11.421570 2.460730 48 H 10.349790 10.106250 6.331244 8.969433 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574781224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031814219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3023 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000926 -0.000001448 -0.000001108 2 9 0.000000621 -0.000000860 0.000000770 3 9 -0.000000450 0.000000921 0.000001979 4 8 -0.000000320 0.000000600 0.000000533 5 7 0.000000329 -0.000000367 0.000001791 6 7 0.000000085 -0.000000175 -0.000001130 7 7 -0.000000010 0.000000297 0.000002143 8 7 0.000000286 -0.000000291 0.000003292 9 7 -0.000000585 0.000000669 -0.000002445 10 6 -0.000000066 0.000000109 0.000000353 11 6 0.000000031 -0.000000130 -0.000000552 12 6 0.000000401 -0.000000573 0.000000951 13 6 -0.000000174 0.000000301 0.000000854 14 6 -0.000000347 0.000000492 -0.000001055 15 6 0.000000274 -0.000000458 -0.000000798 16 6 0.000000102 -0.000000155 0.000000891 17 6 -0.000000579 0.000000976 0.000001113 18 6 0.000000365 -0.000000702 -0.000001430 19 6 0.000000120 0.000000011 0.000001409 20 6 -0.000000704 0.000001232 0.000001450 21 6 0.000000457 -0.000000598 0.000002377 22 6 0.000000780 -0.000001274 -0.000001434 23 6 -0.000000531 0.000000696 0.000001576 24 6 0.000000201 -0.000000357 -0.000001597 25 6 -0.000000017 0.000000172 0.000002727 26 6 0.000000383 -0.000000750 -0.000002064 27 6 -0.000000245 0.000000289 -0.000001442 28 6 0.000000208 -0.000000520 -0.000002216 29 6 -0.000000525 0.000000583 -0.000001668 30 6 -0.000000237 0.000000197 -0.000002085 31 6 -0.000000350 0.000000486 -0.000002308 32 1 0.000000329 -0.000000543 -0.000000484 33 1 0.000000448 -0.000000634 0.000000688 34 1 0.000000725 -0.000000987 0.000000821 35 1 -0.000000622 0.000000836 -0.000001039 36 1 -0.000000497 0.000000729 -0.000000738 37 1 -0.000000272 0.000000297 -0.000001655 38 1 -0.000000452 0.000000683 0.000000977 39 1 -0.000000885 0.000001369 0.000000972 40 1 0.000000285 -0.000000360 0.000001431 41 1 -0.000001084 0.000001751 0.000001653 42 1 0.000000866 -0.000001083 0.000002332 43 1 0.000001072 -0.000001787 -0.000001662 44 1 -0.000000297 0.000000690 0.000003265 45 1 0.000000786 -0.000001263 -0.000002302 46 1 -0.000000465 0.000000628 -0.000001061 47 1 0.000000443 -0.000000814 -0.000002632 48 1 -0.000000809 0.000001119 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000036 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= 8.28D-11 DEPred=-2.34D-11 R=-3.54D+00 Trust test=-3.54D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00245 0.00355 0.00375 0.00592 Eigenvalues --- 0.00730 0.01017 0.01293 0.01452 0.01518 Eigenvalues --- 0.01814 0.01906 0.01918 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02155 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02271 0.02408 Eigenvalues --- 0.02477 0.02509 0.02536 0.02793 0.04045 Eigenvalues --- 0.04860 0.05110 0.05219 0.05606 0.05650 Eigenvalues --- 0.05688 0.05792 0.06169 0.06659 0.06877 Eigenvalues --- 0.07864 0.08039 0.08454 0.09176 0.12647 Eigenvalues --- 0.14326 0.15162 0.15528 0.15959 0.15995 Eigenvalues --- 0.16000 0.16005 0.16007 0.16008 0.16011 Eigenvalues --- 0.16053 0.16084 0.16272 0.16465 0.17167 Eigenvalues --- 0.17472 0.19813 0.20709 0.21836 0.22119 Eigenvalues --- 0.22643 0.22748 0.23189 0.23882 0.24023 Eigenvalues --- 0.24491 0.24697 0.24928 0.24985 0.25045 Eigenvalues --- 0.25225 0.25637 0.25876 0.26617 0.27394 Eigenvalues --- 0.28343 0.28847 0.29828 0.31419 0.32181 Eigenvalues --- 0.32753 0.33736 0.34212 0.34417 0.34450 Eigenvalues --- 0.34459 0.34610 0.34867 0.35234 0.35341 Eigenvalues --- 0.35360 0.35395 0.35467 0.35515 0.35558 Eigenvalues --- 0.35812 0.35908 0.36015 0.36063 0.36458 Eigenvalues --- 0.37104 0.41284 0.41796 0.42338 0.42798 Eigenvalues --- 0.43665 0.44788 0.45017 0.45431 0.46026 Eigenvalues --- 0.46524 0.46716 0.47170 0.47471 0.47659 Eigenvalues --- 0.48967 0.49399 0.49749 0.50214 0.52372 Eigenvalues --- 0.52894 0.53850 0.55187 0.57094 0.60818 Eigenvalues --- 0.63441 0.66815 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.57916579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49022 0.50978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.051873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645139 2.625602 2 9 0 -3.560382 -0.997021 1.758467 3 9 0 -6.956539 -0.901354 -1.468938 4 8 0 -0.770052 0.266329 -1.211787 5 7 0 -2.127414 1.985370 0.758436 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847155 2.694285 -0.356576 8 7 0 -3.715126 3.485900 0.629585 9 7 0 8.604800 0.948103 -1.738056 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874992 -1.587787 0.300828 12 6 0 -1.371148 0.792302 1.060037 13 6 0 -2.971508 -0.418699 -0.465823 14 6 0 -0.802830 -2.540063 -0.894121 15 6 0 0.486435 -1.413599 0.912337 16 6 0 -3.933701 -0.792075 0.472933 17 6 0 -3.419120 -0.218004 -1.772634 18 6 0 2.652041 -0.969277 1.079840 19 6 0 -5.274920 -0.960547 0.168014 20 6 0 -4.754763 -0.376494 -2.130779 21 6 0 -3.248272 2.459376 1.322247 22 6 0 2.407036 -1.242432 2.403199 23 6 0 -5.662750 -0.745291 -1.148036 24 6 0 3.938455 -0.572861 0.494678 25 6 0 -2.827849 3.582710 -0.387826 26 6 0 5.135990 -0.650129 1.222201 27 6 0 3.975500 -0.100851 -0.826444 28 6 0 6.337636 -0.258603 0.653763 29 6 0 5.172009 0.291859 -1.406237 30 6 0 6.360797 0.216238 -0.666396 31 6 0 7.597638 0.619477 -1.257416 32 1 0 -1.535687 -2.012695 1.063688 33 1 0 -0.318981 1.059881 1.182457 34 1 0 -1.749376 0.384429 1.996079 35 1 0 -0.130770 -2.138354 -1.653802 36 1 0 -1.793458 -2.675391 -1.336228 37 1 0 -0.427955 -3.516446 -0.576261 38 1 0 -0.979131 1.217317 -1.286378 39 1 0 -2.686999 0.064201 -2.521124 40 1 0 -5.989051 -1.246850 0.931389 41 1 0 -5.092932 -0.218768 -3.149158 42 1 0 -3.672757 2.036722 2.221836 43 1 0 3.089897 -1.218579 3.241061 44 1 0 -2.894424 4.325749 -1.170356 45 1 0 5.135247 -1.030776 2.238674 46 1 0 3.048574 -0.045121 -1.387229 47 1 0 7.260731 -0.322583 1.220850 48 1 0 5.194279 0.658994 -2.427365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550900 4.266662 6.300971 0.000000 5 N 4.998587 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058428 4.811625 7 N 5.874080 4.586317 6.346005 2.790431 1.350688 8 N 7.092968 4.625463 5.844533 4.736006 2.188384 9 N 9.346485 12.806281 15.673168 9.414331 11.067466 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594507 2.912426 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952459 4.125687 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230562 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249440 9.941112 4.299884 5.628182 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881051 3.497768 5.730312 4.168015 1.341226 22 C 1.713114 6.007161 10.138359 5.043647 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616405 11.075405 5.078021 6.588541 25 C 7.018633 5.110492 6.190454 3.988963 2.087109 26 C 4.704941 8.719793 12.390908 6.453335 7.740670 27 C 4.966002 8.017132 10.980122 4.775309 6.641515 28 C 6.079131 9.986811 13.477912 7.367162 8.758050 29 C 6.285009 9.377164 12.187262 5.945297 7.799702 30 C 6.760638 10.285025 13.388223 7.151851 8.786904 31 C 8.185520 11.670905 14.634949 8.375263 10.025265 32 H 2.798283 2.369324 6.085631 3.310276 4.053127 33 H 3.249186 3.881921 7.411715 2.562341 2.075272 34 H 3.285819 2.290111 6.385463 3.356103 2.058563 35 H 4.398229 4.970760 6.939415 2.527164 5.177893 36 H 4.823025 3.939046 5.460974 3.117140 5.120727 37 H 3.893260 4.648715 7.089287 3.851014 5.910969 38 H 5.148870 4.564782 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330215 3.841815 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600402 4.761934 5.377901 42 H 5.774126 3.070983 5.747811 4.832158 2.128911 43 H 2.450279 6.817139 11.100253 6.077172 6.606743 44 H 7.961946 6.111742 6.626653 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961373 8.002155 46 H 4.890285 7.381044 10.042017 3.835322 5.959666 47 H 6.784024 10.855431 14.481047 8.411779 9.678726 48 H 7.108608 9.844169 12.288029 6.099595 8.094182 6 7 8 9 10 6 N 0.000000 7 N 5.112155 0.000000 8 N 6.976983 2.255768 0.000000 9 N 7.602105 10.686486 12.799481 0.000000 10 C 3.187327 2.945738 4.381778 10.297827 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560161 2.418867 3.596525 10.362101 1.549720 13 C 4.629037 3.311613 4.122958 11.725938 1.531752 14 C 3.005539 5.364510 6.864065 10.068913 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498528 4.146863 4.286419 12.850319 2.570504 17 C 5.439020 3.599684 4.424612 12.080383 2.544383 18 C 1.375573 5.977269 7.784097 6.859462 4.378854 19 C 6.829908 5.038112 4.734648 14.139402 3.860908 20 C 6.781398 4.586029 4.859892 13.430812 3.839489 21 C 6.055171 2.199263 1.323437 12.334695 3.505948 22 C 2.314530 6.419676 7.936227 7.769216 4.751675 23 C 7.359308 5.197679 4.985595 14.379801 4.327128 24 C 2.448262 6.698668 8.664240 5.391958 5.478788 25 C 6.425592 1.323645 1.353426 11.809730 4.038820 26 C 3.733889 7.902022 9.787757 4.832195 6.777294 27 C 2.826345 6.475868 8.609909 4.833400 5.519625 28 C 4.869045 8.759631 10.727531 3.509554 7.870322 29 C 4.210435 7.492803 9.660623 3.510672 6.812395 30 C 5.062384 8.579462 10.672136 2.592225 7.888486 31 C 6.457101 9.711871 11.821835 1.163351 9.204203 32 H 3.327824 4.926441 5.930678 10.929116 2.141651 33 H 2.984702 2.715735 4.210111 9.390195 2.164436 34 H 4.006457 3.298482 3.917984 11.021364 2.202750 35 H 2.762023 5.289912 7.049376 9.265176 2.817257 36 H 4.038944 5.458574 6.746758 11.018845 2.762237 37 H 3.254816 6.374603 7.828947 10.142614 3.496949 38 H 3.747764 1.949213 4.037704 9.598344 1.929525 39 H 5.196232 3.508269 4.763617 11.353378 2.707017 40 H 7.574468 5.860607 5.259349 14.997475 4.724718 41 H 7.517730 5.178752 5.468256 13.819575 4.711136 42 H 6.390441 3.226984 2.153410 12.946206 3.905677 43 H 3.358199 7.254515 8.675268 7.739527 5.764975 44 H 7.139372 2.102542 2.149113 11.998455 4.873259 45 H 4.092923 8.328586 10.065716 5.636323 7.080234 46 H 2.449509 5.703924 7.891977 5.655193 4.724445 47 H 5.836263 9.723340 11.632866 3.489454 8.857167 48 H 4.844465 7.616585 9.834320 3.491473 7.135322 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556422 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391994 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072636 5.065336 2.795507 5.186955 6.519528 24 C 4.923101 5.511369 6.978103 5.317746 3.577390 25 C 5.569735 3.464775 4.004747 6.468801 6.134982 26 C 6.153051 6.667065 8.284595 6.581812 4.721998 27 C 5.197018 5.739615 6.963620 5.365330 4.113422 28 C 7.342568 7.790688 9.377595 7.654231 5.969710 29 C 6.558457 7.010410 8.228374 6.631797 5.498998 30 C 7.519752 7.943261 9.356030 7.678971 6.297372 31 C 8.893008 9.264965 10.649473 8.982345 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602696 4.903390 40 H 5.164054 5.049725 3.426894 5.648166 6.477661 41 H 5.618509 5.708876 3.426470 5.373880 7.003764 42 H 4.965363 2.862824 3.707338 6.236396 5.560430 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419688 4.447502 4.797092 7.182649 6.979107 45 H 6.339438 6.859007 8.567872 6.881359 4.849451 46 H 4.541336 5.120970 6.101635 4.615323 3.704767 47 H 8.284755 8.705065 10.370768 8.626200 6.868521 48 H 7.023326 7.435360 8.466945 6.967791 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429735 4.095832 6.828478 4.139496 4.715407 22 C 6.643319 7.240934 1.373287 8.005496 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875237 7.707174 1.467795 9.227312 9.083150 25 C 4.593753 4.088120 7.273502 5.190212 4.735629 26 C 9.101695 9.074452 2.508410 10.468750 10.447217 27 C 8.044975 7.455830 2.477827 9.343356 8.831464 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360563 8.614041 3.757829 10.638849 9.975593 30 C 10.406317 9.851858 4.267277 11.724801 11.227262 31 C 11.745567 11.060551 5.696124 13.047263 12.423225 32 H 2.754882 3.848760 4.315791 3.986365 4.821226 33 H 4.123029 4.469498 3.599304 5.447252 5.719866 34 H 2.911256 4.165834 4.695156 4.192880 5.161619 35 H 4.560455 3.809870 4.072294 5.582878 4.971214 36 H 3.376475 2.978587 5.339539 4.162213 3.832176 37 H 4.562155 4.610650 4.326328 5.529886 5.567503 38 H 3.982752 2.872306 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335993 4.593900 7.095299 3.970986 5.093094 43 H 7.561440 8.276811 2.219177 8.915177 9.544866 44 H 5.474725 4.613430 7.991493 5.950035 5.147267 45 H 9.242328 9.483058 2.740983 10.614337 10.832013 46 H 7.264317 6.481474 2.664157 8.516886 7.845683 47 H 11.229208 11.091939 4.655976 12.595952 12.474310 48 H 9.686968 8.682652 4.627605 10.907018 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844002 2.536932 9.742247 0.000000 25 C 2.088776 7.646950 5.229358 7.989396 0.000000 26 C 8.942867 3.031958 11.056214 1.403336 9.161433 27 C 7.959555 3.767477 9.665122 1.403399 7.748972 28 C 9.986186 4.413396 12.144654 2.424900 9.992333 29 C 9.112841 4.950851 10.887348 2.425464 8.710028 30 C 10.065811 5.213670 12.071545 2.799734 9.789890 31 C 11.299276 6.618849 13.330883 4.228608 10.873256 32 H 4.795750 4.234697 4.850844 5.688860 5.923270 33 H 3.249441 3.771210 6.102927 4.611361 3.889071 34 H 2.646912 4.481985 5.145506 5.960036 4.132204 35 H 6.301968 4.868510 5.727061 4.860588 6.450388 36 H 5.962366 5.803519 4.328063 6.373984 6.413522 37 H 6.875243 4.699521 5.950572 5.373745 7.496200 38 H 3.673776 5.579378 5.080085 5.528069 3.133726 39 H 4.563266 7.204543 3.375758 7.307362 4.117124 40 H 4.626095 8.524114 2.163803 9.959938 5.920995 41 H 5.528896 9.387549 2.146254 9.745198 5.216014 42 H 1.080780 6.910111 4.801636 8.229432 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440434 44 H 3.133947 8.478232 5.777506 8.570703 1.081153 45 H 9.127124 2.741350 11.320250 2.164144 9.570457 46 H 7.298221 4.026471 8.742690 2.147550 6.977988 47 H 10.871463 5.079609 13.145595 3.409910 10.937028 48 H 9.411568 5.892240 11.021968 3.410703 8.778517 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716855 4.881142 6.806502 6.119000 6.982079 34 H 7.005531 6.401277 8.222839 7.712969 8.537679 35 H 6.182634 4.658045 7.120295 5.838380 6.975636 36 H 7.659275 6.337902 8.712957 7.571472 8.677676 37 H 6.512121 5.578466 7.609187 6.822876 7.747786 38 H 6.868408 5.147569 7.712170 6.221523 7.433779 39 H 8.701833 6.876632 9.572259 7.940957 9.237193 40 H 11.144828 10.183102 12.369355 11.506580 12.538432 41 H 11.132193 9.361911 12.046647 10.424372 11.727798 42 H 9.263502 8.506296 10.389194 9.717888 10.598502 43 H 2.930091 4.310245 4.261863 5.311685 5.293931 44 H 9.745319 8.179787 10.467790 9.021931 10.139091 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295769 3.306842 0.000000 34 H 9.899856 2.580934 1.778833 0.000000 35 H 8.215293 3.061753 4.278842 4.722918 0.000000 36 H 9.952640 2.503040 4.740265 4.524237 1.775893 37 H 9.054279 2.485512 4.903849 4.855916 1.774415 38 H 8.597628 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624587 3.483935 40 H 13.887842 4.520672 6.126479 4.665778 6.465095 41 H 12.858146 5.798296 6.571792 6.165767 5.526659 42 H 11.880050 4.722939 3.644495 2.545669 6.708018 43 H 6.628309 5.173742 4.587994 5.247684 5.931135 44 H 11.127775 6.856601 4.778549 5.183768 7.046710 45 H 4.583596 6.844423 5.935912 7.032759 6.641462 46 H 4.599187 5.558218 4.377756 5.886562 3.815877 47 H 2.672600 8.958691 7.704850 9.070991 8.136027 48 H 2.673289 8.038521 6.602087 8.237511 6.064627 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115728 4.659056 2.402309 0.000000 40 H 4.978536 6.192727 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738740 2.502602 4.302423 42 H 6.196418 7.013969 4.498290 5.230510 4.220464 43 H 6.849893 5.676920 6.556545 8.259590 9.368175 44 H 7.089119 8.242356 3.652966 4.475309 6.711774 45 H 7.968163 6.712051 7.407127 9.221832 11.202932 46 H 5.510554 4.979359 4.222124 5.847604 9.407381 47 H 9.698077 8.517409 8.749446 10.635286 13.285134 48 H 7.819026 7.243645 6.302742 7.904246 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430400 7.574253 0.000000 44 H 5.422336 4.165623 9.274281 0.000000 45 H 11.588949 9.326884 2.285499 10.236673 0.000000 46 H 8.331788 7.907953 4.774912 7.380431 4.298010 47 H 13.104226 11.229847 4.720161 11.421560 2.460728 48 H 10.349791 10.106312 6.331253 8.969519 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571996804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029029765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1273 579. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000866 -0.000001403 -0.000001108 2 9 0.000000582 -0.000000840 0.000000684 3 9 -0.000000557 0.000000912 0.000001950 4 8 -0.000000407 0.000000662 0.000000413 5 7 0.000000378 -0.000000347 0.000001690 6 7 0.000000098 -0.000000180 -0.000001044 7 7 -0.000000120 0.000000177 0.000002175 8 7 0.000000258 -0.000000142 0.000003049 9 7 -0.000000540 0.000000703 -0.000002468 10 6 -0.000000051 0.000000083 0.000000455 11 6 0.000000088 -0.000000141 -0.000000474 12 6 0.000000372 -0.000000476 0.000000916 13 6 -0.000000188 0.000000285 0.000000824 14 6 -0.000000360 0.000000465 -0.000001019 15 6 0.000000262 -0.000000518 -0.000000884 16 6 0.000000208 -0.000000170 0.000001021 17 6 -0.000000596 0.000000990 0.000001115 18 6 0.000000385 -0.000000641 -0.000001382 19 6 0.000000047 0.000000022 0.000001356 20 6 -0.000000742 0.000001209 0.000001458 21 6 0.000000621 -0.000000727 0.000002458 22 6 0.000000831 -0.000001312 -0.000001501 23 6 -0.000000368 0.000000724 0.000001586 24 6 0.000000121 -0.000000368 -0.000001652 25 6 0.000000002 0.000000226 0.000002865 26 6 0.000000430 -0.000000772 -0.000002103 27 6 -0.000000268 0.000000326 -0.000001387 28 6 0.000000246 -0.000000500 -0.000002323 29 6 -0.000000472 0.000000600 -0.000001596 30 6 -0.000000205 0.000000182 -0.000002051 31 6 -0.000000465 0.000000443 -0.000002256 32 1 0.000000335 -0.000000530 -0.000000503 33 1 0.000000428 -0.000000634 0.000000688 34 1 0.000000714 -0.000001021 0.000000824 35 1 -0.000000607 0.000000852 -0.000001052 36 1 -0.000000515 0.000000724 -0.000000752 37 1 -0.000000270 0.000000294 -0.000001663 38 1 -0.000000394 0.000000664 0.000000997 39 1 -0.000000860 0.000001361 0.000000985 40 1 0.000000298 -0.000000360 0.000001450 41 1 -0.000001084 0.000001746 0.000001673 42 1 0.000000796 -0.000001094 0.000002397 43 1 0.000001103 -0.000001775 -0.000001679 44 1 -0.000000299 0.000000665 0.000003286 45 1 0.000000761 -0.000001312 -0.000002284 46 1 -0.000000462 0.000000644 -0.000001049 47 1 0.000000416 -0.000000828 -0.000002660 48 1 -0.000000814 0.000001135 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000018 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= -5.91D-12 DEPred=-2.05D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00166 0.00263 0.00350 0.00380 0.00586 Eigenvalues --- 0.00733 0.01010 0.01243 0.01446 0.01518 Eigenvalues --- 0.01816 0.01907 0.01914 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02165 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02214 0.02222 Eigenvalues --- 0.02241 0.02244 0.02258 0.02271 0.02404 Eigenvalues --- 0.02459 0.02510 0.02536 0.02791 0.04045 Eigenvalues --- 0.04860 0.05112 0.05217 0.05589 0.05649 Eigenvalues --- 0.05689 0.05788 0.06132 0.06644 0.06887 Eigenvalues --- 0.07824 0.08030 0.08449 0.09174 0.12649 Eigenvalues --- 0.14182 0.15106 0.15547 0.15957 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16056 0.16081 0.16258 0.16464 0.17157 Eigenvalues --- 0.17432 0.19828 0.20742 0.21699 0.22116 Eigenvalues --- 0.22611 0.22734 0.23200 0.23868 0.24011 Eigenvalues --- 0.24485 0.24712 0.24933 0.24984 0.25040 Eigenvalues --- 0.25234 0.25635 0.25876 0.26593 0.27394 Eigenvalues --- 0.28345 0.28833 0.29812 0.31419 0.32133 Eigenvalues --- 0.32737 0.33660 0.34207 0.34410 0.34443 Eigenvalues --- 0.34456 0.34607 0.34866 0.35217 0.35340 Eigenvalues --- 0.35363 0.35383 0.35465 0.35515 0.35555 Eigenvalues --- 0.35825 0.35911 0.36005 0.36055 0.36450 Eigenvalues --- 0.37119 0.41202 0.41750 0.42333 0.42783 Eigenvalues --- 0.43778 0.44773 0.44949 0.45446 0.45919 Eigenvalues --- 0.46507 0.46574 0.47067 0.47469 0.47637 Eigenvalues --- 0.48960 0.49396 0.49735 0.50151 0.52406 Eigenvalues --- 0.52898 0.53817 0.55192 0.57128 0.60708 Eigenvalues --- 0.63366 0.66803 1.26577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.05175557D-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= 1.66139848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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=-2.592470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645148 2.625603 2 9 0 -3.560380 -0.997015 1.758472 3 9 0 -6.956543 -0.901353 -1.468928 4 8 0 -0.770053 0.266318 -1.211793 5 7 0 -2.127406 1.985371 0.758425 6 7 0 1.553462 -1.072890 0.258506 7 7 0 -1.847145 2.694281 -0.356591 8 7 0 -3.715113 3.485907 0.629569 9 7 0 8.604792 0.948126 -1.738048 10 6 0 -1.495738 -0.219749 -0.106957 11 6 0 -0.874993 -1.587791 0.300831 12 6 0 -1.371144 0.792302 1.060031 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802833 -2.540071 -0.894115 15 6 0 0.486433 -1.413603 0.912339 16 6 0 -3.933701 -0.792073 0.472937 17 6 0 -3.419123 -0.218012 -1.772633 18 6 0 2.652040 -0.969281 1.079841 19 6 0 -5.274921 -0.960542 0.168021 20 6 0 -4.754766 -0.376500 -2.130775 21 6 0 -3.248262 2.459384 1.322235 22 6 0 2.407036 -1.242439 2.403199 23 6 0 -5.662753 -0.745291 -1.148029 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827836 3.582710 -0.387843 26 6 0 5.135992 -0.650156 1.222192 27 6 0 3.975492 -0.100820 -0.826432 28 6 0 6.337637 -0.258624 0.653757 29 6 0 5.171999 0.291896 -1.406223 30 6 0 6.360792 0.216249 -0.666391 31 6 0 7.597631 0.619495 -1.257410 32 1 0 -1.535690 -2.012695 1.063692 33 1 0 -0.318976 1.059878 1.182448 34 1 0 -1.749373 0.384434 1.996074 35 1 0 -0.130772 -2.138366 -1.653797 36 1 0 -1.793462 -2.675400 -1.336221 37 1 0 -0.427960 -3.516454 -0.576252 38 1 0 -0.979127 1.217307 -1.286386 39 1 0 -2.687002 0.064189 -2.521125 40 1 0 -5.989051 -1.246842 0.931398 41 1 0 -5.092937 -0.218777 -3.149154 42 1 0 -3.672749 2.036735 2.221826 43 1 0 3.089898 -1.218586 3.241061 44 1 0 -2.894409 4.325745 -1.170376 45 1 0 5.135252 -1.030830 2.238655 46 1 0 3.048563 -0.045070 -1.387209 47 1 0 7.260735 -0.322624 1.220836 48 1 0 5.194266 0.659057 -2.427341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550905 4.266662 6.300971 0.000000 5 N 4.998594 3.456607 6.051020 2.946066 0.000000 6 N 2.562269 5.329824 8.685254 3.058427 4.811618 7 N 5.874087 4.586319 6.346008 2.790430 1.350688 8 N 7.092976 4.625467 5.844536 4.736005 2.188384 9 N 9.346484 12.806273 15.673167 9.414326 11.067445 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594513 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125688 6.394056 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985436 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249437 9.941112 4.299885 5.628177 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881058 3.497772 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043651 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616400 11.075404 5.078020 6.588532 25 C 7.018640 5.110495 6.190459 3.988961 2.087109 26 C 4.704941 8.719792 12.390909 6.453338 7.740674 27 C 4.966001 8.017122 10.980120 4.775300 6.641485 28 C 6.079131 9.986809 13.477912 7.367163 8.758049 29 C 6.285008 9.377154 12.187260 5.945288 7.799672 30 C 6.760637 10.285019 13.388222 7.151847 8.786888 31 C 8.185519 11.670898 14.634948 8.375259 10.025246 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249194 3.881921 7.411715 2.562342 2.075271 34 H 3.285826 2.290110 6.385461 3.356103 2.058564 35 H 4.398227 4.970761 6.939418 2.527164 5.177892 36 H 4.823023 3.939048 5.460976 3.117138 5.120727 37 H 3.893254 4.648716 7.089289 3.851013 5.910969 38 H 5.148875 4.564783 6.344410 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841814 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377901 42 H 5.774134 3.070987 5.747811 4.832158 2.128912 43 H 2.450279 6.817137 11.100253 6.077176 6.606746 44 H 7.961953 6.111746 6.626659 4.581872 3.128245 45 H 4.438191 8.708946 12.648101 6.961380 8.002172 46 H 4.890283 7.381032 10.042014 3.835305 5.959622 47 H 6.784024 10.855431 14.481048 8.411783 9.678732 48 H 7.108606 9.844157 12.288026 6.099582 8.094140 6 7 8 9 10 6 N 0.000000 7 N 5.112147 0.000000 8 N 6.976976 2.255767 0.000000 9 N 7.602105 10.686463 12.799454 0.000000 10 C 3.187324 2.945738 4.381778 10.297821 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560155 2.418867 3.596525 10.362086 1.549720 13 C 4.629036 3.311614 4.122960 11.725934 1.531752 14 C 3.005542 5.364510 6.864066 10.068921 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498526 4.146865 4.286423 12.850313 2.570504 17 C 5.439020 3.599686 4.424613 12.080381 2.544383 18 C 1.375573 5.977264 7.784091 6.859462 4.378853 19 C 6.829906 5.038115 4.734653 14.139398 3.860908 20 C 6.781398 4.586031 4.859894 13.430811 3.839489 21 C 6.055165 2.199263 1.323437 12.334671 3.505949 22 C 2.314530 6.419678 7.936229 7.769214 4.751676 23 C 7.359308 5.197681 4.985599 14.379799 4.327128 24 C 2.448262 6.698658 8.664228 5.391957 5.478785 25 C 6.425585 1.323645 1.353425 11.809702 4.038821 26 C 3.733888 7.902026 9.787761 4.832195 6.777295 27 C 2.826347 6.475835 8.609875 4.833400 5.519615 28 C 4.869044 8.759629 10.727529 3.509554 7.870322 29 C 4.210437 7.492768 9.660586 3.510671 6.812386 30 C 5.062384 8.579443 10.672114 2.592225 7.888481 31 C 6.457101 9.711849 11.821810 1.163351 9.204197 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984694 2.715734 4.210111 9.390178 2.164436 34 H 4.006452 3.298482 3.917985 11.021350 2.202750 35 H 2.762025 5.289911 7.049376 9.265184 2.817257 36 H 4.038946 5.458574 6.746760 11.018852 2.762237 37 H 3.254821 6.374603 7.828948 10.142626 3.496949 38 H 3.747759 1.949212 4.037703 9.598332 1.929526 39 H 5.196232 3.508269 4.763616 11.353377 2.707017 40 H 7.574467 5.860610 5.259354 14.997470 4.724718 41 H 7.517731 5.178753 5.468257 13.819576 4.711136 42 H 6.390436 3.226984 2.153410 12.946184 3.905678 43 H 3.358199 7.254517 8.675271 7.739524 5.764977 44 H 7.139364 2.102542 2.149113 11.998425 4.873259 45 H 4.092919 8.328603 10.065736 5.636324 7.080239 46 H 2.449514 5.703874 7.891926 5.655193 4.724430 47 H 5.836261 9.723347 11.632873 3.489454 8.857169 48 H 4.844468 7.616536 9.834267 3.491472 7.135309 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485193 17 C 3.556423 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391990 5.858030 4.277854 2.217054 19 C 4.446396 4.371227 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801593 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511361 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004749 6.468802 6.134981 26 C 6.153049 6.667068 8.284596 6.581807 4.721997 27 C 5.197020 5.739592 6.963613 5.365344 4.113424 28 C 7.342566 7.790687 9.377595 7.654229 5.969709 29 C 6.558459 7.010388 8.228368 6.631811 5.498999 30 C 7.519752 7.943248 9.356026 7.678977 6.297372 31 C 8.893009 9.264951 10.649469 8.982352 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707339 6.236398 5.560430 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979106 45 H 6.339434 6.859020 8.567875 6.881346 4.849448 46 H 4.541340 5.120936 6.101625 4.615347 3.704769 47 H 8.284753 8.705070 10.370770 8.626194 6.868520 48 H 7.023330 7.435329 8.466936 6.967812 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429738 4.095832 6.828474 4.139499 4.715408 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707174 1.467794 9.227310 9.083150 25 C 4.593757 4.088122 7.273497 5.190217 4.735632 26 C 9.101694 9.074454 2.508410 10.468750 10.447219 27 C 8.044968 7.455827 2.477827 9.343350 8.831462 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360556 8.614037 3.757829 10.638844 9.975591 30 C 10.406313 9.851857 4.267277 11.724798 11.227262 31 C 11.745563 11.060549 5.696124 13.047259 12.423224 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469498 3.599299 5.447252 5.719866 34 H 2.911255 4.165832 4.695153 4.192879 5.161618 35 H 4.560457 3.809873 4.072294 5.582881 4.971217 36 H 3.376477 2.978588 5.339540 4.162216 3.832177 37 H 4.562155 4.610651 4.326330 5.529887 5.567505 38 H 3.982753 2.872308 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593899 7.095295 3.970987 5.093094 43 H 7.561439 8.276813 2.219176 8.915176 9.544868 44 H 5.474729 4.613433 7.991488 5.950040 5.147271 45 H 9.242330 9.483060 2.740982 10.614338 10.832015 46 H 7.264307 6.481467 2.664157 8.516878 7.845680 47 H 11.229208 11.091941 4.655976 12.595953 12.474312 48 H 9.686958 8.682647 4.627605 10.907011 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843992 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229362 7.989385 0.000000 26 C 8.942871 3.031959 11.056215 1.403336 9.161436 27 C 7.959524 3.767474 9.665119 1.403399 7.748936 28 C 9.986184 4.413396 12.144654 2.424900 9.992330 29 C 9.112808 4.950849 10.887345 2.425463 8.709989 30 C 10.065793 5.213669 12.071543 2.799734 9.789868 31 C 11.299254 6.618847 13.330881 4.228608 10.873231 32 H 4.795751 4.234697 4.850842 5.688860 5.923272 33 H 3.249441 3.771212 6.102927 4.611351 3.889071 34 H 2.646912 4.481986 5.145504 5.960030 4.132204 35 H 6.301968 4.868508 5.727064 4.860591 6.450387 36 H 5.962368 5.803518 4.328065 6.373986 6.413523 37 H 6.875244 4.699519 5.950573 5.373750 7.496200 38 H 3.673775 5.579381 5.080087 5.528063 3.133725 39 H 4.563265 7.204545 3.375758 7.307363 4.117124 40 H 4.626098 8.524113 2.163803 9.959935 5.921000 41 H 5.528896 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910113 4.801636 8.229423 3.148696 43 H 7.575066 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478233 5.777511 8.570691 1.081153 45 H 9.127142 2.741353 11.320251 2.164144 9.570476 46 H 7.298176 4.026468 8.742685 2.147550 6.977935 47 H 10.871470 5.079610 13.145596 3.409910 10.937035 48 H 9.411523 5.892237 11.021964 3.410703 8.778463 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510307 8.385451 33 H 5.716859 4.881114 6.806501 6.118973 6.982064 34 H 7.005534 6.401257 8.222838 7.712949 8.537668 35 H 6.182628 4.658061 7.120292 5.838395 6.975643 36 H 7.659270 6.337915 8.712955 7.571485 8.677681 37 H 6.512114 5.578489 7.609184 6.822898 7.747797 38 H 6.868411 5.147550 7.712170 6.221504 7.433769 39 H 8.701836 6.876630 9.572261 7.940954 9.237193 40 H 11.144827 10.183096 12.369353 11.506574 12.538428 41 H 11.132194 9.361910 12.046649 10.424372 11.727799 42 H 9.263507 8.506268 10.389193 9.717858 10.598486 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745322 8.179750 10.467787 9.021890 10.139068 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295753 3.306842 0.000000 34 H 9.899843 2.580935 1.778833 0.000000 35 H 8.215300 3.061753 4.278841 4.722917 0.000000 36 H 9.952647 2.503040 4.740265 4.524237 1.775893 37 H 9.054290 2.485512 4.903848 4.855916 1.774415 38 H 8.597617 4.033056 2.560415 3.472967 3.480695 39 H 10.376850 4.299986 4.507261 4.624586 3.483937 40 H 13.887838 4.520670 6.126478 4.665776 6.465097 41 H 12.858147 5.798295 6.571792 6.165766 5.526662 42 H 11.880030 4.722941 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587997 5.247686 5.931134 44 H 11.127748 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844418 5.935928 7.032772 6.641448 46 H 4.599187 5.558222 4.377713 5.886533 3.815905 47 H 2.672600 8.958689 7.704856 9.070996 8.136019 48 H 2.673289 8.038524 6.602051 8.237484 6.064650 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115728 4.659056 2.402311 0.000000 40 H 4.978539 6.192728 6.007490 4.954014 0.000000 41 H 4.495360 6.265502 4.738742 2.502602 4.302423 42 H 6.196421 7.013971 4.498289 5.230509 4.220466 43 H 6.849892 5.676918 6.556548 8.259593 9.368173 44 H 7.089119 8.242356 3.652964 4.475310 6.711780 45 H 7.968151 6.712031 7.407137 9.221835 11.202933 46 H 5.510575 4.979395 4.222091 5.847599 9.407373 47 H 9.698070 8.517400 8.749450 10.635289 13.285134 48 H 7.819046 7.243676 6.302714 7.904242 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430401 7.574256 0.000000 44 H 5.422340 4.165623 9.274283 0.000000 45 H 11.588951 9.326903 2.285507 10.236691 0.000000 46 H 8.331786 7.907912 4.774907 7.380376 4.298009 47 H 13.104229 11.229854 4.720163 11.421566 2.460729 48 H 10.349790 10.106270 6.331247 8.969461 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573868048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030901032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000904 -0.000001387 -0.000001081 2 9 0.000000606 -0.000000855 0.000000766 3 9 -0.000000464 0.000000918 0.000001973 4 8 -0.000000376 0.000000589 0.000000499 5 7 0.000000314 -0.000000376 0.000001884 6 7 0.000000044 -0.000000180 -0.000001120 7 7 -0.000000003 0.000000237 0.000002011 8 7 0.000000367 -0.000000375 0.000003195 9 7 -0.000000555 0.000000689 -0.000002460 10 6 -0.000000030 0.000000085 0.000000349 11 6 0.000000055 -0.000000155 -0.000000516 12 6 0.000000404 -0.000000583 0.000000920 13 6 -0.000000162 0.000000307 0.000000855 14 6 -0.000000358 0.000000476 -0.000001038 15 6 0.000000314 -0.000000497 -0.000000864 16 6 0.000000112 -0.000000162 0.000000915 17 6 -0.000000592 0.000000984 0.000001098 18 6 0.000000322 -0.000000655 -0.000001401 19 6 0.000000097 0.000000017 0.000001379 20 6 -0.000000713 0.000001221 0.000001464 21 6 0.000000412 -0.000000529 0.000002386 22 6 0.000000789 -0.000001339 -0.000001420 23 6 -0.000000488 0.000000705 0.000001589 24 6 0.000000195 -0.000000357 -0.000001614 25 6 -0.000000099 0.000000315 0.000002867 26 6 0.000000478 -0.000000756 -0.000002063 27 6 -0.000000234 0.000000339 -0.000001494 28 6 0.000000228 -0.000000458 -0.000002395 29 6 -0.000000368 0.000000582 -0.000001578 30 6 -0.000000157 0.000000206 -0.000002102 31 6 -0.000000593 0.000000402 -0.000002190 32 1 0.000000336 -0.000000536 -0.000000496 33 1 0.000000467 -0.000000622 0.000000688 34 1 0.000000714 -0.000000999 0.000000838 35 1 -0.000000614 0.000000847 -0.000001044 36 1 -0.000000508 0.000000725 -0.000000747 37 1 -0.000000273 0.000000301 -0.000001658 38 1 -0.000000440 0.000000691 0.000000989 39 1 -0.000000868 0.000001372 0.000000978 40 1 0.000000294 -0.000000360 0.000001432 41 1 -0.000001084 0.000001751 0.000001663 42 1 0.000000871 -0.000001082 0.000002314 43 1 0.000001094 -0.000001786 -0.000001663 44 1 -0.000000282 0.000000660 0.000003280 45 1 0.000000758 -0.000001276 -0.000002278 46 1 -0.000000485 0.000000616 -0.000001058 47 1 0.000000398 -0.000000810 -0.000002638 48 1 -0.000000827 0.000001099 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001110 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 0.000000036 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= -2.00D-11 DEPred=-2.59D-12 R= 7.72D+00 Trust test= 7.72D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00248 0.00354 0.00384 0.00590 Eigenvalues --- 0.00730 0.01017 0.01294 0.01454 0.01518 Eigenvalues --- 0.01814 0.01907 0.01919 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02204 0.02213 0.02222 Eigenvalues --- 0.02241 0.02244 0.02258 0.02271 0.02408 Eigenvalues --- 0.02475 0.02510 0.02536 0.02793 0.04046 Eigenvalues --- 0.04860 0.05108 0.05220 0.05607 0.05649 Eigenvalues --- 0.05688 0.05795 0.06173 0.06658 0.06884 Eigenvalues --- 0.07853 0.08040 0.08454 0.09176 0.12647 Eigenvalues --- 0.14291 0.15153 0.15534 0.15958 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16011 Eigenvalues --- 0.16056 0.16081 0.16265 0.16463 0.17163 Eigenvalues --- 0.17486 0.19837 0.20720 0.21827 0.22112 Eigenvalues --- 0.22635 0.22749 0.23184 0.23876 0.24029 Eigenvalues --- 0.24499 0.24706 0.24930 0.24986 0.25052 Eigenvalues --- 0.25229 0.25642 0.25876 0.26617 0.27393 Eigenvalues --- 0.28361 0.28846 0.29824 0.31421 0.32179 Eigenvalues --- 0.32747 0.33750 0.34207 0.34398 0.34447 Eigenvalues --- 0.34458 0.34610 0.34865 0.35203 0.35341 Eigenvalues --- 0.35363 0.35398 0.35467 0.35516 0.35558 Eigenvalues --- 0.35815 0.35909 0.36014 0.36057 0.36452 Eigenvalues --- 0.37117 0.41159 0.41701 0.42336 0.42798 Eigenvalues --- 0.43772 0.44799 0.45015 0.45433 0.46029 Eigenvalues --- 0.46526 0.46693 0.47163 0.47470 0.47637 Eigenvalues --- 0.48969 0.49404 0.49766 0.50186 0.52414 Eigenvalues --- 0.52914 0.53838 0.55211 0.57114 0.60780 Eigenvalues --- 0.63437 0.66859 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.80538922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41635417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90066 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12567 -0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84976 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76545 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34564 D8 3.00494 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.046872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645102 2.625602 2 9 0 -3.560390 -0.997037 1.758455 3 9 0 -6.956525 -0.901363 -1.468974 4 8 0 -0.770049 0.266367 -1.211763 5 7 0 -2.127439 1.985368 0.758476 6 7 0 1.553472 -1.072883 0.258499 7 7 0 -1.847185 2.694303 -0.356526 8 7 0 -3.715181 3.485870 0.629629 9 7 0 8.604824 0.948023 -1.738085 10 6 0 -1.495740 -0.219727 -0.106944 11 6 0 -0.874986 -1.587772 0.300822 12 6 0 -1.371162 0.792305 1.060063 13 6 0 -2.971505 -0.418687 -0.465825 14 6 0 -0.802817 -2.540032 -0.894139 15 6 0 0.486440 -1.413583 0.912333 16 6 0 -3.933702 -0.792081 0.472919 17 6 0 -3.419109 -0.217982 -1.772637 18 6 0 2.652047 -0.969263 1.079838 19 6 0 -5.274917 -0.960560 0.167990 20 6 0 -4.754748 -0.376478 -2.130794 21 6 0 -3.248313 2.459345 1.322281 22 6 0 2.407036 -1.242400 2.403199 23 6 0 -5.662740 -0.745293 -1.148062 24 6 0 3.938464 -0.572862 0.494672 25 6 0 -2.827895 3.582710 -0.387774 26 6 0 5.135988 -0.650056 1.222222 27 6 0 3.975525 -0.100943 -0.826482 28 6 0 6.337638 -0.258550 0.653778 29 6 0 5.172037 0.291746 -1.406282 30 6 0 6.360813 0.216197 -0.666414 31 6 0 7.597658 0.619415 -1.257440 32 1 0 -1.535679 -2.012693 1.063676 33 1 0 -0.318998 1.059892 1.182486 34 1 0 -1.749386 0.384417 1.996100 35 1 0 -0.130760 -2.138310 -1.653815 36 1 0 -1.793444 -2.675361 -1.336248 37 1 0 -0.427936 -3.516416 -0.576292 38 1 0 -0.979141 1.217352 -1.286347 39 1 0 -2.686985 0.064237 -2.521120 40 1 0 -5.989053 -1.246877 0.931355 41 1 0 -5.092911 -0.218744 -3.149173 42 1 0 -3.672798 2.036670 2.221861 43 1 0 3.089894 -1.218544 3.241064 44 1 0 -2.894477 4.325757 -1.170294 45 1 0 5.135234 -1.030626 2.238724 46 1 0 3.048609 -0.045268 -1.387287 47 1 0 7.260722 -0.322471 1.220887 48 1 0 5.194320 0.658810 -2.427435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550878 4.266660 6.300971 0.000000 5 N 4.998558 3.456595 6.051018 2.946068 0.000000 6 N 2.562269 5.329840 8.685253 3.058432 4.811651 7 N 5.874053 4.586307 6.346000 2.790435 1.350688 8 N 7.092940 4.625437 5.844507 4.736003 2.188385 9 N 9.346487 12.806306 15.673169 9.414346 11.067537 10 C 3.817413 2.889066 5.669209 1.408382 2.451620 11 C 2.840909 3.112082 6.370907 2.395153 3.813846 12 C 3.594480 2.912424 6.360882 2.408140 1.444407 13 C 4.996161 2.372487 4.137592 2.423249 2.826808 14 C 3.952471 4.125687 6.394043 2.824506 4.996500 15 C 1.749860 4.155269 7.831393 2.985428 4.290560 16 C 5.230959 1.354242 3.594489 3.737267 3.325410 17 C 6.230552 3.618770 3.615595 2.750763 3.595789 18 C 2.537308 6.249453 9.941112 4.299879 5.628198 19 C 6.549094 2.338913 2.347543 4.868563 4.351297 20 C 7.389884 4.115561 2.358247 4.139528 4.563874 21 C 5.881023 3.497745 5.730296 4.168012 1.341226 22 C 1.713113 6.007168 10.138358 5.043629 5.803884 23 C 7.500752 3.595982 1.342096 4.996593 4.856928 24 C 3.976588 7.616422 11.075406 5.078023 6.588575 25 C 7.018605 5.110473 6.190435 3.988962 2.087109 26 C 4.704941 8.719801 12.390906 6.453324 7.740665 27 C 4.966005 8.017163 10.980127 4.775336 6.641609 28 C 6.079132 9.986822 13.477909 7.367156 8.758062 29 C 6.285012 9.377196 12.187266 5.945323 7.799801 30 C 6.760640 10.285047 13.388224 7.151861 8.786963 31 C 8.185521 11.670928 14.634950 8.375276 10.025331 32 H 2.798287 2.369330 6.085633 3.310275 4.053124 33 H 3.249157 3.881922 7.411716 2.562334 2.075271 34 H 3.285790 2.290115 6.385473 3.356102 2.058564 35 H 4.398239 4.970760 6.939400 2.527167 5.177895 36 H 4.823035 3.939042 5.460960 3.117146 5.120725 37 H 3.893282 4.648717 7.089277 3.851015 5.910968 38 H 5.148849 4.564777 6.344402 0.976553 2.467740 39 H 6.424217 4.494874 4.502040 2.330218 3.841820 40 H 6.966793 2.577774 2.610932 5.841307 5.038785 41 H 8.342793 5.199921 2.600403 4.761936 5.377904 42 H 5.774098 3.070955 5.747796 4.832153 2.128911 43 H 2.450276 6.817145 11.100252 6.077153 6.606729 44 H 7.961919 6.111723 6.626631 4.581873 3.128246 45 H 4.438191 8.708941 12.648098 6.961352 8.002111 46 H 4.890288 7.381085 10.042025 3.835371 5.959803 47 H 6.784024 10.855436 14.481043 8.411766 9.678716 48 H 7.108612 9.844208 12.288036 6.099636 8.094316 6 7 8 9 10 6 N 0.000000 7 N 5.112182 0.000000 8 N 6.977009 2.255767 0.000000 9 N 7.602103 10.686565 12.799580 0.000000 10 C 3.187337 2.945739 4.381769 10.297847 0.000000 11 C 2.482802 4.439983 5.823801 10.022684 1.556649 12 C 3.560184 2.418867 3.596524 10.362151 1.549720 13 C 4.629042 3.311609 4.122940 11.725952 1.531752 14 C 3.005528 5.364512 6.864053 10.068887 2.546298 15 C 1.296971 4.891884 6.460508 8.860590 2.528488 16 C 5.498536 4.146855 4.286394 12.850336 2.570503 17 C 5.439019 3.599684 4.424597 12.080386 2.544383 18 C 1.375573 5.977285 7.784117 6.859462 4.378857 19 C 6.829913 5.038104 4.734620 14.139414 3.860907 20 C 6.781396 4.586027 4.859872 13.430811 3.839489 21 C 6.055196 2.199263 1.323437 12.334780 3.505941 22 C 2.314529 6.419665 7.936222 7.769219 4.751667 23 C 7.359310 5.197674 4.985570 14.379806 4.327128 24 C 2.448262 6.698704 8.664282 5.391958 5.478797 25 C 6.425619 1.323645 1.353426 11.809825 4.038815 26 C 3.733894 7.902018 9.787759 4.832194 6.777292 27 C 2.826339 6.475972 8.610020 4.833400 5.519655 28 C 4.869048 8.759644 10.727554 3.509553 7.870325 29 C 4.210430 7.492913 9.660745 3.510672 6.812425 30 C 5.062383 8.579526 10.672213 2.592225 7.888502 31 C 6.457099 9.711944 11.821925 1.163351 9.204221 32 H 3.327823 4.926440 5.930667 10.929113 2.141651 33 H 2.984732 2.715734 4.210115 9.390253 2.164435 34 H 4.006476 3.298482 3.917984 11.021408 2.202753 35 H 2.762013 5.289917 7.049367 9.265148 2.817258 36 H 4.038936 5.458575 6.746740 11.018819 2.762237 37 H 3.254798 6.374605 7.828935 10.142571 3.496949 38 H 3.747779 1.949218 4.037703 9.598384 1.929525 39 H 5.196229 3.508273 4.763609 11.353377 2.707018 40 H 7.574476 5.860598 5.259318 14.997491 4.724718 41 H 7.517725 5.178751 5.468240 13.819568 4.711136 42 H 6.390462 3.226983 2.153411 12.946286 3.905668 43 H 3.358200 7.254500 8.675260 7.739535 5.764966 44 H 7.139398 2.102542 2.149113 11.998558 4.873254 45 H 4.092933 8.328541 10.065672 5.636321 7.080221 46 H 2.449497 5.704078 7.892130 5.655194 4.724491 47 H 5.836268 9.723329 11.632863 3.489453 8.857162 48 H 4.844458 7.616737 9.834486 3.491473 7.135363 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904662 3.063783 0.000000 15 C 1.502587 2.887637 3.853118 2.488858 0.000000 16 C 3.165199 3.069467 1.395165 3.837528 4.485198 17 C 3.556420 3.638537 1.395847 3.606752 4.887928 18 C 3.664612 4.392007 5.858033 4.277848 2.217055 19 C 4.446396 4.371228 2.449705 4.860301 5.826878 20 C 4.736301 4.795443 2.440053 4.672049 6.148680 21 C 4.801585 2.524179 3.399561 5.990554 5.395925 22 C 3.912919 4.496534 6.151301 4.781155 2.437350 23 C 5.072635 5.065339 2.795507 5.186946 6.519528 24 C 4.923101 5.511395 6.978109 5.317735 3.577391 25 C 5.569731 3.464775 4.004734 6.468795 6.134984 26 C 6.153056 6.667061 8.284593 6.581823 4.722002 27 C 5.197012 5.739687 6.963639 5.365285 4.113420 28 C 7.342571 7.790697 9.377595 7.654234 5.969713 29 C 6.558451 7.010483 8.228394 6.631753 5.498995 30 C 7.519750 7.943303 9.356040 7.678949 6.297372 31 C 8.893006 9.265012 10.649485 8.982320 7.707816 32 H 1.094997 2.809820 2.634734 2.155971 2.114427 33 H 2.845449 1.092538 3.455275 4.184006 2.615300 34 H 2.743733 1.088848 2.863499 4.219227 3.066964 35 H 2.162769 4.182371 3.526791 1.090940 2.737021 36 H 2.169427 4.236193 2.690360 1.093214 3.441812 37 H 2.165375 4.704509 4.009722 1.093110 2.733861 38 H 3.224698 2.416606 2.705439 3.781911 3.728799 39 H 3.738427 3.884114 2.130353 3.602689 4.903384 40 H 5.164055 5.049727 3.426894 5.648161 6.477666 41 H 5.618506 5.708880 3.426470 5.373869 7.003759 42 H 4.965353 2.862822 3.707324 6.236381 5.560429 43 H 4.949911 5.357359 7.149920 5.830903 3.498428 44 H 6.419685 4.447501 4.797079 7.182643 6.979109 45 H 6.339449 6.858973 8.567863 6.881395 4.849460 46 H 4.541324 5.121076 6.101664 4.615249 3.704760 47 H 8.284760 8.705057 10.370764 8.626215 6.868525 48 H 7.023317 7.435457 8.466972 6.967728 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616028 6.749813 0.000000 19 C 1.385722 2.785943 7.979242 0.000000 20 C 2.761551 1.391879 8.094453 2.428196 0.000000 21 C 3.429715 4.095823 6.828498 4.139476 4.715396 22 C 6.643321 7.240926 1.373288 8.005498 8.520450 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875248 7.707173 1.467795 9.227320 9.083148 25 C 4.593735 4.088110 7.273521 5.190192 4.735615 26 C 9.101697 9.074445 2.508411 10.468752 10.447211 27 C 8.044998 7.455839 2.477828 9.343372 8.831468 28 C 10.286777 10.054016 3.777594 11.643893 11.437166 29 C 9.360586 8.614049 3.757830 10.638866 9.975596 30 C 10.406332 9.851859 4.267278 11.724812 11.227260 31 C 11.745583 11.060553 5.696125 13.047275 12.423224 32 H 2.754886 3.848761 4.315792 3.986369 4.821228 33 H 4.123030 4.469497 3.599322 5.447253 5.719865 34 H 2.911265 4.165842 4.695167 4.192890 5.161629 35 H 4.560449 3.809858 4.072289 5.582869 4.971200 36 H 3.376467 2.978579 5.339535 4.162202 3.832165 37 H 4.562152 4.610643 4.326321 5.529881 5.567494 38 H 3.982747 2.872301 4.854446 5.031113 4.184328 39 H 3.354378 1.084380 6.522291 3.870260 2.149936 40 H 2.154407 3.869730 8.646833 1.083833 3.414361 41 H 3.846042 2.167133 8.856195 3.403967 1.084588 42 H 3.335971 4.593890 7.095317 3.970965 5.093083 43 H 7.561441 8.276802 2.219178 8.915178 9.544859 44 H 5.474706 4.613418 7.991512 5.950013 5.147250 45 H 9.242325 9.483048 2.740985 10.614335 10.832006 46 H 7.264348 6.481489 2.664157 8.516908 7.845692 47 H 11.229208 11.091930 4.655977 12.595952 12.474302 48 H 9.686997 8.682666 4.627605 10.907040 10.007186 21 22 23 24 25 21 C 0.000000 22 C 6.845018 0.000000 23 C 4.711874 8.830620 0.000000 24 C 7.844041 2.536933 9.742250 0.000000 25 C 2.088776 7.646942 5.229340 7.989437 0.000000 26 C 8.942868 3.031956 11.056213 1.403336 9.161431 27 C 7.959655 3.767482 9.665131 1.403399 7.749083 28 C 9.986205 4.413396 12.144653 2.424900 9.992352 29 C 9.112949 4.950857 10.887356 2.425464 8.710150 30 C 10.065880 5.213673 12.071548 2.799734 9.789965 31 C 11.299354 6.618851 13.330887 4.228608 10.873343 32 H 4.795739 4.234699 4.850846 5.688860 5.923264 33 H 3.249446 3.771200 6.102928 4.611394 3.889073 34 H 2.646912 4.481975 5.145516 5.960059 4.132204 35 H 6.301961 4.868513 5.727049 4.860577 6.450385 36 H 5.962350 5.803523 4.328051 6.373974 6.413513 37 H 6.875233 4.699530 5.950564 5.373726 7.496194 38 H 3.673776 5.579366 5.080079 5.528086 3.133727 39 H 4.563262 7.204531 3.375758 7.307358 4.117120 40 H 4.626073 8.524121 2.163802 9.959949 5.920974 41 H 5.528888 9.387541 2.146254 9.745191 5.216002 42 H 1.080780 6.910106 4.801621 8.229468 3.148697 43 H 7.575056 1.081149 9.802907 2.946124 8.440422 44 H 3.133947 8.478223 5.777485 8.570745 1.081153 45 H 9.127083 2.741344 11.320246 2.164145 9.570412 46 H 7.298360 4.026477 8.742703 2.147549 6.978148 47 H 10.871459 5.079606 13.145592 3.409910 10.937021 48 H 9.411713 5.892247 11.021980 3.410703 8.778687 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451781 2.452174 1.428874 32 H 6.811245 6.131954 8.076766 7.510299 8.385449 33 H 5.716850 4.881232 6.806513 6.119088 6.982129 34 H 7.005526 6.401340 8.222845 7.713034 8.537717 35 H 6.182647 4.657995 7.120298 5.838330 6.975614 36 H 7.659286 6.337862 8.712960 7.571431 8.677656 37 H 6.512137 5.578398 7.609189 6.822807 7.747751 38 H 6.868401 5.147630 7.712173 6.221585 7.433811 39 H 8.701824 6.876636 9.572251 7.940961 9.237190 40 H 11.144834 10.183122 12.369362 11.506600 12.538447 41 H 11.132184 9.361908 12.046638 10.424368 11.727791 42 H 9.263503 8.506388 10.389213 9.717988 10.598567 43 H 2.930086 4.310256 4.261863 5.311697 5.293939 44 H 9.745318 8.179903 10.467810 9.022061 10.139170 45 H 1.085407 3.406571 2.133993 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784346 0.000000 33 H 8.295824 3.306843 0.000000 34 H 9.899898 2.580934 1.778832 0.000000 35 H 8.215266 3.061754 4.278847 4.722921 0.000000 36 H 9.952616 2.503039 4.740267 4.524237 1.775893 37 H 9.054238 2.485512 4.903852 4.855916 1.774415 38 H 8.597665 4.033055 2.560414 3.472970 3.480697 39 H 10.376849 4.299988 4.507260 4.624595 3.483923 40 H 13.887857 4.520676 6.126481 4.665788 6.465087 41 H 12.858138 5.798297 6.571791 6.165777 5.526643 42 H 11.880123 4.722924 3.644499 2.545668 6.708007 43 H 6.628316 5.173743 4.587980 5.247670 5.931140 44 H 11.127869 6.856595 4.778550 5.183768 7.046708 45 H 4.583594 6.844434 5.935870 7.032724 6.641499 46 H 4.599186 5.558208 4.377886 5.886653 3.815789 47 H 2.672599 8.958697 7.704840 9.070981 8.136043 48 H 2.673289 8.038511 6.602202 8.237597 6.064556 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115724 4.659049 2.402306 0.000000 40 H 4.978526 6.192723 6.007483 4.954014 0.000000 41 H 4.495348 6.265489 4.738735 2.502601 4.302423 42 H 6.196398 7.013954 4.498288 5.230505 4.220441 43 H 6.849897 5.676931 6.556530 8.259578 9.368181 44 H 7.089110 8.242351 3.652966 4.475303 6.711750 45 H 7.968197 6.712103 7.407099 9.221820 11.202934 46 H 5.510488 4.979252 4.222222 5.847616 9.407406 47 H 9.698091 8.517430 8.749436 10.635274 13.285138 48 H 7.818966 7.243549 6.302830 7.904256 11.831354 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430390 7.574246 0.000000 44 H 5.422321 4.165623 9.274268 0.000000 45 H 11.588941 9.326844 2.285480 10.236626 0.000000 46 H 8.331788 7.908079 4.774926 7.380597 4.298010 47 H 13.104215 11.229843 4.720156 11.421552 2.460726 48 H 10.349789 10.106445 6.331268 8.969701 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865573 0.0629280 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571184760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028217003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2823 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2809 2622. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 0.000000809 -0.000001469 -0.000001195 2 9 0.000000516 -0.000000833 0.000000602 3 9 -0.000000959 0.000000869 0.000001842 4 8 -0.000000446 0.000000685 -0.000000018 5 7 -0.000000510 -0.000000170 0.000001763 6 7 0.000000032 -0.000000265 -0.000000870 7 7 0.000000349 0.000000071 0.000001771 8 7 0.000000278 -0.000000245 0.000002979 9 7 -0.000000719 0.000000637 -0.000002394 10 6 -0.000000144 -0.000000148 0.000000939 11 6 0.000000156 0.000000031 -0.000000650 12 6 0.000000659 -0.000000471 0.000000754 13 6 -0.000000195 0.000000381 0.000000514 14 6 -0.000000402 0.000000352 -0.000000939 15 6 0.000000401 -0.000000431 -0.000000887 16 6 0.000000396 -0.000000207 0.000001284 17 6 -0.000000538 0.000001044 0.000001197 18 6 0.000000308 -0.000000545 -0.000001422 19 6 -0.000000311 0.000000040 0.000001125 20 6 -0.000000947 0.000001117 0.000001495 21 6 0.000001106 -0.000000812 0.000002630 22 6 0.000000859 -0.000001363 -0.000001309 23 6 0.000000303 0.000000817 0.000001754 24 6 0.000000229 -0.000000430 -0.000001721 25 6 -0.000000147 0.000000200 0.000003247 26 6 0.000000446 -0.000000743 -0.000002148 27 6 -0.000000476 0.000000314 -0.000001289 28 6 0.000000050 -0.000000582 -0.000002213 29 6 -0.000000387 0.000000593 -0.000001506 30 6 -0.000000222 0.000000177 -0.000002099 31 6 -0.000000057 0.000000618 -0.000002477 32 1 0.000000319 -0.000000546 -0.000000419 33 1 0.000000390 -0.000000549 0.000000729 34 1 0.000000571 -0.000001110 0.000000739 35 1 -0.000000607 0.000000884 -0.000001017 36 1 -0.000000523 0.000000709 -0.000000764 37 1 -0.000000265 0.000000292 -0.000001705 38 1 -0.000000278 0.000000779 0.000001048 39 1 -0.000000816 0.000001338 0.000001065 40 1 0.000000398 -0.000000366 0.000001512 41 1 -0.000001091 0.000001747 0.000001694 42 1 0.000000669 -0.000000972 0.000002314 43 1 0.000001194 -0.000001725 -0.000001755 44 1 -0.000000299 0.000000652 0.000003254 45 1 0.000000715 -0.000001358 -0.000002272 46 1 -0.000000454 0.000000662 -0.000001069 47 1 0.000000477 -0.000000829 -0.000002645 48 1 -0.000000836 0.000001161 -0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001124 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 0.000000085 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= -2.18D-11 DEPred=-3.05D-11 R= 7.16D-01 Trust test= 7.16D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00136 0.00261 0.00351 0.00386 0.00589 Eigenvalues --- 0.00733 0.01011 0.01259 0.01448 0.01518 Eigenvalues --- 0.01817 0.01908 0.01916 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02214 0.02222 Eigenvalues --- 0.02241 0.02244 0.02258 0.02271 0.02406 Eigenvalues --- 0.02464 0.02510 0.02539 0.02790 0.04044 Eigenvalues --- 0.04861 0.05115 0.05213 0.05596 0.05650 Eigenvalues --- 0.05689 0.05791 0.06140 0.06648 0.06893 Eigenvalues --- 0.07833 0.08039 0.08451 0.09175 0.12667 Eigenvalues --- 0.14227 0.15122 0.15540 0.15960 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16063 0.16084 0.16259 0.16464 0.17161 Eigenvalues --- 0.17471 0.19849 0.20759 0.21721 0.22108 Eigenvalues --- 0.22613 0.22741 0.23205 0.23845 0.24033 Eigenvalues --- 0.24487 0.24727 0.24931 0.24985 0.25048 Eigenvalues --- 0.25236 0.25642 0.25878 0.26611 0.27395 Eigenvalues --- 0.28366 0.28829 0.29818 0.31419 0.32139 Eigenvalues --- 0.32739 0.33680 0.34211 0.34415 0.34447 Eigenvalues --- 0.34461 0.34607 0.34866 0.35247 0.35340 Eigenvalues --- 0.35363 0.35386 0.35465 0.35515 0.35556 Eigenvalues --- 0.35827 0.35909 0.36014 0.36050 0.36479 Eigenvalues --- 0.37146 0.41229 0.41768 0.42340 0.42784 Eigenvalues --- 0.43861 0.44764 0.44980 0.45441 0.45924 Eigenvalues --- 0.46521 0.46634 0.47099 0.47472 0.47627 Eigenvalues --- 0.48990 0.49395 0.49764 0.50209 0.52399 Eigenvalues --- 0.52980 0.53815 0.55218 0.57166 0.60755 Eigenvalues --- 0.63408 0.66867 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-9.43266605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44359 0.55641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 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2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 0.00000 2.64987 R50 2.05101 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.983462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645135 2.625601 2 9 0 -3.560383 -0.997028 1.758464 3 9 0 -6.956537 -0.901355 -1.468945 4 8 0 -0.770052 0.266336 -1.211783 5 7 0 -2.127419 1.985369 0.758444 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847160 2.694288 -0.356567 8 7 0 -3.715133 3.485898 0.629597 9 7 0 8.604803 0.948089 -1.738062 10 6 0 -1.495739 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300827 12 6 0 -1.371151 0.792301 1.060042 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802827 -2.540058 -0.894125 15 6 0 0.486436 -1.413597 0.912336 16 6 0 -3.933701 -0.792078 0.472929 17 6 0 -3.419119 -0.217999 -1.772634 18 6 0 2.652042 -0.969275 1.079840 19 6 0 -5.274920 -0.960550 0.168009 20 6 0 -4.754761 -0.376489 -2.130782 21 6 0 -3.248277 2.459372 1.322255 22 6 0 2.407036 -1.242428 2.403198 23 6 0 -5.662749 -0.745291 -1.148041 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827855 3.582712 -0.387814 26 6 0 5.135989 -0.650109 1.222207 27 6 0 3.975505 -0.100875 -0.826454 28 6 0 6.337635 -0.258586 0.653768 29 6 0 5.172015 0.291832 -1.406248 30 6 0 6.360799 0.216231 -0.666400 31 6 0 7.597641 0.619466 -1.257421 32 1 0 -1.535686 -2.012695 1.063685 33 1 0 -0.318985 1.059882 1.182463 34 1 0 -1.749380 0.384425 1.996082 35 1 0 -0.130768 -2.138346 -1.653805 36 1 0 -1.793455 -2.675387 -1.336232 37 1 0 -0.427951 -3.516441 -0.576268 38 1 0 -0.979132 1.217323 -1.286372 39 1 0 -2.686997 0.064210 -2.521123 40 1 0 -5.989051 -1.246858 0.931382 41 1 0 -5.092929 -0.218760 -3.149161 42 1 0 -3.672763 2.036715 2.221843 43 1 0 3.089896 -1.218575 3.241062 44 1 0 -2.894431 4.325753 -1.170342 45 1 0 5.135243 -1.030736 2.238687 46 1 0 3.048582 -0.045159 -1.387243 47 1 0 7.260727 -0.322550 1.220861 48 1 0 5.194288 0.658949 -2.427382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998582 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058429 4.811629 7 N 5.874076 4.586317 6.346004 2.790431 1.350688 8 N 7.092964 4.625463 5.844533 4.736007 2.188384 9 N 9.346485 12.806285 15.673168 9.414333 11.067478 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594502 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952461 4.125686 6.394053 2.824504 4.996500 15 C 1.749860 4.155262 7.831394 2.985434 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230561 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249442 9.941112 4.299883 5.628185 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881046 3.497769 5.730312 4.168016 1.341226 22 C 1.713114 6.007162 10.138359 5.043644 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616408 11.075405 5.078022 6.588547 25 C 7.018628 5.110492 6.190454 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453332 7.740666 27 C 4.966003 8.017138 10.980124 4.775315 6.641535 28 C 6.079131 9.986812 13.477911 7.367160 8.758049 29 C 6.285010 9.377171 12.187264 5.945303 7.799723 30 C 6.760638 10.285029 13.388224 7.151853 8.786915 31 C 8.185520 11.670909 14.634949 8.375265 10.025277 32 H 2.798284 2.369324 6.085632 3.310276 4.053127 33 H 3.249180 3.881921 7.411715 2.562341 2.075271 34 H 3.285815 2.290111 6.385463 3.356103 2.058563 35 H 4.398231 4.970759 6.939412 2.527164 5.177893 36 H 4.823027 3.939044 5.460972 3.117142 5.120727 37 H 3.893264 4.648714 7.089287 3.851014 5.910969 38 H 5.148866 4.564782 6.344407 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330215 3.841815 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761935 5.377901 42 H 5.774122 3.070984 5.747812 4.832159 2.128911 43 H 2.450278 6.817140 11.100253 6.077169 6.606741 44 H 7.961941 6.111742 6.626652 4.581874 3.128245 45 H 4.438191 8.708941 12.648100 6.961368 8.002141 46 H 4.890286 7.381054 10.042020 3.835334 5.959698 47 H 6.784024 10.855430 14.481046 8.411775 9.678719 48 H 7.108609 9.844177 12.288031 6.099605 8.094211 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976987 2.255768 0.000000 9 N 7.602104 10.686500 12.799496 0.000000 10 C 3.187329 2.945738 4.381778 10.297831 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560165 2.418867 3.596525 10.362110 1.549720 13 C 4.629038 3.311612 4.122959 11.725941 1.531752 14 C 3.005537 5.364510 6.864065 10.068908 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498529 4.146862 4.286420 12.850321 2.570504 17 C 5.439020 3.599683 4.424612 12.080383 2.544383 18 C 1.375573 5.977272 7.784099 6.859462 4.378855 19 C 6.829909 5.038111 4.734649 14.139404 3.860907 20 C 6.781399 4.586028 4.859892 13.430811 3.839489 21 C 6.055176 2.199263 1.323437 12.334709 3.505949 22 C 2.314529 6.419674 7.936225 7.769217 4.751673 23 C 7.359309 5.197678 4.985596 14.379802 4.327128 24 C 2.448262 6.698674 8.664246 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809745 4.038820 26 C 3.733891 7.902017 9.787752 4.832195 6.777293 27 C 2.826343 6.475890 8.609932 4.833400 5.519631 28 C 4.869046 8.759630 10.727530 3.509554 7.870322 29 C 4.210434 7.492826 9.660647 3.510671 6.812402 30 C 5.062384 8.579473 10.672148 2.592225 7.888489 31 C 6.457100 9.711884 11.821849 1.163351 9.204206 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984707 2.715735 4.210111 9.390206 2.164436 34 H 4.006461 3.298482 3.917984 11.021373 2.202750 35 H 2.762022 5.289913 7.049376 9.265171 2.817257 36 H 4.038943 5.458574 6.746759 11.018840 2.762237 37 H 3.254813 6.374604 7.828947 10.142605 3.496949 38 H 3.747766 1.949214 4.037705 9.598351 1.929525 39 H 5.196232 3.508268 4.763617 11.353378 2.707017 40 H 7.574470 5.860606 5.259349 14.997477 4.724718 41 H 7.517730 5.178750 5.468256 13.819574 4.711136 42 H 6.390445 3.226984 2.153410 12.946219 3.905678 43 H 3.358199 7.254513 8.675266 7.739529 5.764974 44 H 7.139376 2.102542 2.149113 11.998471 4.873259 45 H 4.092925 8.328571 10.065699 5.636323 7.080231 46 H 2.449506 5.703960 7.892012 5.655193 4.724456 47 H 5.836264 9.723332 11.632857 3.489454 8.857165 48 H 4.844463 7.616618 9.834355 3.491473 7.135331 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556423 3.638535 1.395847 3.606760 4.887932 18 C 3.664612 4.391996 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826877 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511374 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004747 6.468802 6.134983 26 C 6.153052 6.667062 8.284594 6.581816 4.721999 27 C 5.197016 5.739631 6.963624 5.365320 4.113422 28 C 7.342569 7.790688 9.377594 7.654234 5.969711 29 C 6.558455 7.010426 8.228378 6.631787 5.498997 30 C 7.519751 7.943269 9.356032 7.678967 6.297372 31 C 8.893008 9.264974 10.649475 8.982341 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164054 5.049725 3.426894 5.648165 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707339 6.236396 5.560431 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339441 6.858997 8.567869 6.881369 4.849453 46 H 4.541332 5.120995 6.101642 4.615305 3.704765 47 H 8.284757 8.705061 10.370766 8.626205 6.868522 48 H 7.023324 7.435382 8.466951 6.967776 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095833 6.828481 4.139497 4.715407 22 C 6.643320 7.240933 1.373288 8.005496 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707174 1.467795 9.227314 9.083150 25 C 4.593753 4.088120 7.273504 5.190212 4.735628 26 C 9.101694 9.074451 2.508411 10.468750 10.447216 27 C 8.044980 7.455833 2.477827 9.343359 8.831465 28 C 10.286772 10.054020 3.777593 11.643889 11.437171 29 C 9.360568 8.614043 3.757830 10.638853 9.975594 30 C 10.406320 9.851858 4.267277 11.724803 11.227262 31 C 11.745570 11.060551 5.696124 13.047265 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599307 5.447252 5.719866 34 H 2.911256 4.165833 4.695159 4.192880 5.161619 35 H 4.560453 3.809869 4.072293 5.582876 4.971213 36 H 3.376473 2.978587 5.339538 4.162211 3.832176 37 H 4.562154 4.610650 4.326327 5.529885 5.567503 38 H 3.982752 2.872305 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335994 4.593900 7.095302 3.970987 5.093095 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474725 4.613429 7.991495 5.950035 5.147266 45 H 9.242327 9.483056 2.740983 10.614336 10.832011 46 H 7.264325 6.481478 2.664157 8.516891 7.845686 47 H 11.229207 11.091937 4.655977 12.595951 12.474309 48 H 9.686974 8.682655 4.627605 10.907023 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.844008 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229357 7.989402 0.000000 26 C 8.942863 3.031957 11.056214 1.403336 9.161427 27 C 7.959576 3.767478 9.665124 1.403399 7.748995 28 C 9.986185 4.413396 12.144654 2.424900 9.992331 29 C 9.112863 4.950853 10.887350 2.425464 8.710052 30 C 10.065822 5.213671 12.071545 2.799734 9.789901 31 C 11.299289 6.618849 13.330884 4.228608 10.873270 32 H 4.795749 4.234697 4.850845 5.688860 5.923270 33 H 3.249441 3.771208 6.102926 4.611367 3.889071 34 H 2.646911 4.481985 5.145506 5.960042 4.132204 35 H 6.301968 4.868511 5.727059 4.860587 6.450388 36 H 5.962366 5.803520 4.328061 6.373982 6.413523 37 H 6.875243 4.699522 5.950571 5.373741 7.496200 38 H 3.673777 5.579376 5.080084 5.528071 3.133727 39 H 4.563266 7.204541 3.375758 7.307362 4.117123 40 H 4.626096 8.524116 2.163803 9.959939 5.920995 41 H 5.528896 9.387549 2.146254 9.745197 5.216013 42 H 1.080780 6.910110 4.801637 8.229438 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478229 5.777505 8.570709 1.081153 45 H 9.127109 2.741348 11.320249 2.164144 9.570441 46 H 7.298253 4.026473 8.742693 2.147550 6.978024 47 H 10.871455 5.079608 13.145594 3.409910 10.937019 48 H 9.411599 5.892242 11.021971 3.410703 8.778553 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385451 33 H 5.716851 4.881163 6.806502 6.119020 6.982089 34 H 7.005529 6.401292 8.222839 7.712984 8.537687 35 H 6.182638 4.658034 7.120297 5.838369 6.975632 36 H 7.659279 6.337893 8.712959 7.571463 8.677672 37 H 6.512127 5.578451 7.609189 6.822860 7.747780 38 H 6.868404 5.147582 7.712168 6.221536 7.433784 39 H 8.701831 6.876634 9.572258 7.940958 9.237193 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132191 9.361911 12.046645 10.424372 11.727797 42 H 9.263498 8.506316 10.389193 9.717909 10.598513 43 H 2.930089 4.310248 4.261863 5.311688 5.293933 44 H 9.745313 8.179811 10.467788 9.021957 10.139103 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295780 3.306841 0.000000 34 H 9.899865 2.580933 1.778833 0.000000 35 H 8.215288 3.061753 4.278844 4.722918 0.000000 36 H 9.952636 2.503039 4.740266 4.524236 1.775893 37 H 9.054271 2.485512 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560416 3.472968 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483934 40 H 13.887845 4.520672 6.126479 4.665778 6.465093 41 H 12.858144 5.798297 6.571791 6.165767 5.526657 42 H 11.880062 4.722939 3.644494 2.545669 6.708018 43 H 6.628311 5.173742 4.587991 5.247683 5.931136 44 H 11.127790 6.856601 4.778549 5.183767 7.046711 45 H 4.583595 6.844426 5.935899 7.032750 6.641473 46 H 4.599186 5.558216 4.377787 5.886584 3.815856 47 H 2.672600 8.958693 7.704844 9.070987 8.136032 48 H 2.673289 8.038518 6.602114 8.237531 6.064610 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659056 2.402308 0.000000 40 H 4.978533 6.192726 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738739 2.502602 4.302423 42 H 6.196418 7.013969 4.498291 5.230510 4.220466 43 H 6.849894 5.676922 6.556542 8.259589 9.368176 44 H 7.089119 8.242356 3.652966 4.475308 6.711773 45 H 7.968173 6.712066 7.407118 9.221829 11.202932 46 H 5.510538 4.979333 4.222146 5.847607 9.407387 47 H 9.698082 8.517417 8.749440 10.635283 13.285134 48 H 7.819012 7.243623 6.302761 7.904249 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430399 7.574251 0.000000 44 H 5.422335 4.165623 9.274278 0.000000 45 H 11.588948 9.326870 2.285493 10.236655 0.000000 46 H 8.331789 7.907982 4.774916 7.380469 4.298010 47 H 13.104224 11.229840 4.720159 11.421550 2.460728 48 H 10.349791 10.106340 6.331257 8.969558 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570382413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027415454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3162 623. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000893 -0.000001391 -0.000001131 2 9 0.000000595 -0.000000849 0.000000749 3 9 -0.000000553 0.000000910 0.000001949 4 8 -0.000000425 0.000000686 0.000000409 5 7 0.000000207 -0.000000240 0.000001719 6 7 0.000000031 -0.000000202 -0.000001127 7 7 -0.000000043 0.000000195 0.000002164 8 7 0.000000127 -0.000000230 0.000003239 9 7 -0.000000497 0.000000699 -0.000002493 10 6 -0.000000055 0.000000080 0.000000458 11 6 0.000000066 -0.000000152 -0.000000510 12 6 0.000000395 -0.000000496 0.000000933 13 6 -0.000000208 0.000000281 0.000000800 14 6 -0.000000355 0.000000474 -0.000001032 15 6 0.000000269 -0.000000510 -0.000000846 16 6 0.000000193 -0.000000146 0.000000881 17 6 -0.000000563 0.000000993 0.000001171 18 6 0.000000391 -0.000000639 -0.000001380 19 6 0.000000057 0.000000013 0.000001388 20 6 -0.000000699 0.000001217 0.000001452 21 6 0.000000673 -0.000000787 0.000002484 22 6 0.000000776 -0.000001330 -0.000001375 23 6 -0.000000414 0.000000708 0.000001605 24 6 0.000000210 -0.000000352 -0.000001649 25 6 0.000000160 0.000000182 0.000002730 26 6 0.000000465 -0.000000759 -0.000002057 27 6 -0.000000262 0.000000336 -0.000001461 28 6 0.000000244 -0.000000423 -0.000002469 29 6 -0.000000266 0.000000578 -0.000001519 30 6 -0.000000087 0.000000233 -0.000002163 31 6 -0.000000785 0.000000350 -0.000002097 32 1 0.000000342 -0.000000532 -0.000000496 33 1 0.000000416 -0.000000630 0.000000687 34 1 0.000000725 -0.000001013 0.000000809 35 1 -0.000000620 0.000000843 -0.000001036 36 1 -0.000000499 0.000000727 -0.000000741 37 1 -0.000000271 0.000000299 -0.000001661 38 1 -0.000000370 0.000000649 0.000000998 39 1 -0.000000877 0.000001357 0.000001001 40 1 0.000000302 -0.000000364 0.000001444 41 1 -0.000001098 0.000001748 0.000001664 42 1 0.000000807 -0.000001060 0.000002332 43 1 0.000001114 -0.000001768 -0.000001693 44 1 -0.000000316 0.000000708 0.000003251 45 1 0.000000743 -0.000001291 -0.000002285 46 1 -0.000000489 0.000000619 -0.000001053 47 1 0.000000390 -0.000000813 -0.000002645 48 1 -0.000000840 0.000001092 -0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003251 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000042 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= 5.09D-11 DEPred=-3.98D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00104 0.00246 0.00354 0.00399 0.00597 Eigenvalues --- 0.00731 0.01016 0.01311 0.01455 0.01518 Eigenvalues --- 0.01814 0.01908 0.01920 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02241 0.02244 0.02258 0.02271 0.02410 Eigenvalues --- 0.02475 0.02511 0.02536 0.02793 0.04051 Eigenvalues --- 0.04862 0.05144 0.05226 0.05609 0.05651 Eigenvalues --- 0.05689 0.05798 0.06191 0.06663 0.06890 Eigenvalues --- 0.07860 0.08060 0.08456 0.09178 0.12700 Eigenvalues --- 0.14372 0.15177 0.15624 0.15964 0.15994 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16062 0.16083 0.16267 0.16465 0.17182 Eigenvalues --- 0.17497 0.19881 0.20731 0.21856 0.22114 Eigenvalues --- 0.22649 0.22751 0.23244 0.23889 0.24034 Eigenvalues --- 0.24523 0.24715 0.24929 0.24987 0.25054 Eigenvalues --- 0.25232 0.25647 0.25880 0.26662 0.27398 Eigenvalues --- 0.28371 0.28869 0.29827 0.31426 0.32198 Eigenvalues --- 0.32748 0.33767 0.34208 0.34429 0.34449 Eigenvalues --- 0.34459 0.34608 0.34862 0.35235 0.35341 Eigenvalues --- 0.35363 0.35408 0.35466 0.35515 0.35558 Eigenvalues --- 0.35823 0.35908 0.36023 0.36057 0.36474 Eigenvalues --- 0.37149 0.41132 0.41700 0.42343 0.42801 Eigenvalues --- 0.44054 0.44812 0.45057 0.45434 0.46059 Eigenvalues --- 0.46526 0.46748 0.47236 0.47495 0.47639 Eigenvalues --- 0.49029 0.49417 0.49771 0.50482 0.52405 Eigenvalues --- 0.52951 0.53849 0.55253 0.57173 0.60850 Eigenvalues --- 0.63504 0.66975 1.26620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.36645463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65757 0.34243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 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-0.00195 D96 3.13981 0.00000 -0.00000 0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D100 3.13931 0.00000 -0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02389 -0.00000 -0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 -0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.254493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645121 2.625603 2 9 0 -3.560386 -0.997036 1.758459 3 9 0 -6.956532 -0.901360 -1.468959 4 8 0 -0.770051 0.266348 -1.211774 5 7 0 -2.127429 1.985369 0.758456 6 7 0 1.553468 -1.072884 0.258502 7 7 0 -1.847169 2.694294 -0.356551 8 7 0 -3.715150 3.485891 0.629609 9 7 0 8.604811 0.948061 -1.738074 10 6 0 -1.495740 -0.219736 -0.106949 11 6 0 -0.874989 -1.587780 0.300826 12 6 0 -1.371158 0.792303 1.060051 13 6 0 -2.971507 -0.418695 -0.465825 14 6 0 -0.802823 -2.540048 -0.894129 15 6 0 0.486437 -1.413590 0.912336 16 6 0 -3.933702 -0.792082 0.472924 17 6 0 -3.419115 -0.217992 -1.772635 18 6 0 2.652045 -0.969269 1.079840 19 6 0 -5.274919 -0.960558 0.167999 20 6 0 -4.754755 -0.376484 -2.130788 21 6 0 -3.248292 2.459364 1.322265 22 6 0 2.407037 -1.242417 2.403199 23 6 0 -5.662745 -0.745293 -1.148051 24 6 0 3.938460 -0.572861 0.494675 25 6 0 -2.827868 3.582713 -0.387799 26 6 0 5.135989 -0.650090 1.222212 27 6 0 3.975513 -0.100900 -0.826465 28 6 0 6.337637 -0.258573 0.653770 29 6 0 5.172023 0.291799 -1.406261 30 6 0 6.360805 0.216217 -0.666407 31 6 0 7.597648 0.619445 -1.257430 32 1 0 -1.535683 -2.012693 1.063683 33 1 0 -0.318993 1.059886 1.182476 34 1 0 -1.749387 0.384422 1.996089 35 1 0 -0.130765 -2.138332 -1.653808 36 1 0 -1.793451 -2.675378 -1.336236 37 1 0 -0.427944 -3.516431 -0.576275 38 1 0 -0.979134 1.217335 -1.286360 39 1 0 -2.686992 0.064223 -2.521121 40 1 0 -5.989052 -1.246870 0.931369 41 1 0 -5.092922 -0.218752 -3.149167 42 1 0 -3.672779 2.036701 2.221849 43 1 0 3.089897 -1.218563 3.241063 44 1 0 -2.894445 4.325757 -1.170323 45 1 0 5.135241 -1.030695 2.238700 46 1 0 3.048592 -0.045199 -1.387259 47 1 0 7.260726 -0.322522 1.220869 48 1 0 5.194299 0.658896 -2.427402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550890 4.266661 6.300971 0.000000 5 N 4.998575 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329834 8.685254 3.058430 4.811638 7 N 5.874067 4.586316 6.346004 2.790432 1.350688 8 N 7.092957 4.625461 5.844529 4.736006 2.188384 9 N 9.346486 12.806295 15.673168 9.414338 11.067504 10 C 3.817422 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370909 2.395154 3.813846 12 C 3.594495 2.912427 6.360879 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826809 14 C 3.952464 4.125683 6.394049 2.824505 4.996500 15 C 1.749860 4.155265 7.831395 2.985431 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615596 2.750762 3.595785 18 C 2.537308 6.249448 9.941113 4.299882 5.628192 19 C 6.549096 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139528 4.563871 21 C 5.881040 3.497767 5.730309 4.168015 1.341226 22 C 1.713114 6.007166 10.138360 5.043638 5.803892 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976588 7.616414 11.075406 5.078022 6.588560 25 C 7.018620 5.110490 6.190451 3.988963 2.087109 26 C 4.704941 8.719798 12.390908 6.453329 7.740668 27 C 4.966004 8.017148 10.980125 4.775323 6.641565 28 C 6.079132 9.986818 13.477911 7.367158 8.758057 29 C 6.285011 9.377181 12.187264 5.945311 7.799755 30 C 6.760639 10.285037 13.388224 7.151856 8.786936 31 C 8.185521 11.670918 14.634949 8.375269 10.025301 32 H 2.798285 2.369324 6.085635 3.310276 4.053126 33 H 3.249171 3.881922 7.411715 2.562340 2.075271 34 H 3.285810 2.290112 6.385464 3.356103 2.058563 35 H 4.398234 4.970756 6.939406 2.527165 5.177894 36 H 4.823029 3.939039 5.460967 3.117145 5.120726 37 H 3.893270 4.648713 7.089284 3.851014 5.910969 38 H 5.148859 4.564781 6.344407 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330216 3.841814 40 H 6.966792 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600403 4.761935 5.377900 42 H 5.774117 3.070981 5.747809 4.832158 2.128911 43 H 2.450278 6.817144 11.100255 6.077163 6.606739 44 H 7.961933 6.111740 6.626650 4.581874 3.128245 45 H 4.438191 8.708943 12.648100 6.961362 8.002133 46 H 4.890287 7.381066 10.042021 3.835347 5.959739 47 H 6.784024 10.855434 14.481045 8.411772 9.678721 48 H 7.108610 9.844190 12.288032 6.099616 8.094252 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602104 10.686526 12.799529 0.000000 10 C 3.187332 2.945738 4.381777 10.297838 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560174 2.418867 3.596525 10.362129 1.549720 13 C 4.629040 3.311612 4.122956 11.725945 1.531752 14 C 3.005534 5.364511 6.864063 10.068899 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498532 4.146862 4.286416 12.850327 2.570504 17 C 5.439020 3.599683 4.424608 12.080384 2.544383 18 C 1.375573 5.977277 7.784107 6.859462 4.378857 19 C 6.829910 5.038111 4.734645 14.139408 3.860907 20 C 6.781398 4.586028 4.859888 13.430810 3.839489 21 C 6.055185 2.199263 1.323437 12.334738 3.505947 22 C 2.314529 6.419671 7.936226 7.769218 4.751672 23 C 7.359309 5.197677 4.985591 14.379803 4.327128 24 C 2.448262 6.698685 8.664260 5.391958 5.478793 25 C 6.425605 1.323645 1.353426 11.809775 4.038820 26 C 3.733892 7.902018 9.787756 4.832195 6.777293 27 C 2.826342 6.475921 8.609965 4.833400 5.519641 28 C 4.869046 8.759636 10.727540 3.509554 7.870324 29 C 4.210433 7.492859 9.660685 3.510671 6.812412 30 C 5.062384 8.579494 10.672173 2.592225 7.888495 31 C 6.457100 9.711907 11.821878 1.163351 9.204213 32 H 3.327823 4.926440 5.930676 10.929114 2.141651 33 H 2.984718 2.715734 4.210112 9.390229 2.164436 34 H 4.006469 3.298482 3.917984 11.021392 2.202751 35 H 2.762019 5.289913 7.049374 9.265162 2.817257 36 H 4.038941 5.458575 6.746755 11.018831 2.762237 37 H 3.254807 6.374604 7.828945 10.142590 3.496949 38 H 3.747770 1.949214 4.037705 9.598362 1.929525 39 H 5.196231 3.508267 4.763614 11.353376 2.707017 40 H 7.574472 5.860606 5.259346 14.997483 4.724718 41 H 7.517728 5.178750 5.468252 13.819570 4.711136 42 H 6.390454 3.226984 2.153410 12.946248 3.905676 43 H 3.358200 7.254509 8.675266 7.739531 5.764972 44 H 7.139383 2.102542 2.149113 11.998502 4.873259 45 H 4.092928 8.328560 10.065691 5.636322 7.080228 46 H 2.449503 5.704004 7.892056 5.655193 4.724470 47 H 5.836265 9.723332 11.632861 3.489454 8.857165 48 H 4.844461 7.616663 9.834404 3.491473 7.135344 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556423 3.638534 1.395847 3.606758 4.887931 18 C 3.664612 4.392003 5.858033 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860303 5.826878 20 C 4.736304 4.795440 2.440053 4.672056 6.148682 21 C 4.801591 2.524179 3.399573 5.990562 5.395926 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186951 6.519529 24 C 4.923101 5.511385 6.978106 5.317740 3.577391 25 C 5.569734 3.464775 4.004745 6.468801 6.134983 26 C 6.153053 6.667065 8.284595 6.581818 4.722000 27 C 5.197014 5.739655 6.963630 5.365306 4.113421 28 C 7.342569 7.790695 9.377595 7.654233 5.969711 29 C 6.558454 7.010451 8.228384 6.631774 5.498997 30 C 7.519751 7.943285 9.356035 7.678960 6.297372 31 C 8.893007 9.264992 10.649479 8.982332 7.707816 32 H 1.094997 2.809819 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088849 2.863493 4.219225 3.066966 35 H 2.162769 4.182370 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738430 3.884110 2.130352 3.602696 4.903388 40 H 5.164053 5.049726 3.426894 5.648161 6.477663 41 H 5.618509 5.708876 3.426470 5.373877 7.003763 42 H 4.965362 2.862824 3.707336 6.236393 5.560433 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419689 4.447502 4.797090 7.182649 6.979107 45 H 6.339444 6.858991 8.567868 6.881378 4.849456 46 H 4.541330 5.121028 6.101650 4.615284 3.704763 47 H 8.284758 8.705063 10.370766 8.626208 6.868523 48 H 7.023321 7.435413 8.466959 6.967758 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616026 6.749815 0.000000 19 C 1.385723 2.785943 7.979241 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429733 4.095830 6.828489 4.139494 4.715404 22 C 6.643322 7.240931 1.373288 8.005499 8.520454 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875243 7.707174 1.467795 9.227317 9.083149 25 C 4.593751 4.088117 7.273510 5.190210 4.735625 26 C 9.101697 9.074449 2.508411 10.468752 10.447215 27 C 8.044987 7.455835 2.477827 9.343364 8.831466 28 C 10.286774 10.054019 3.777594 11.643892 11.437169 29 C 9.360575 8.614045 3.757830 10.638858 9.975594 30 C 10.406325 9.851858 4.267278 11.724807 11.227261 31 C 11.745576 11.060551 5.696124 13.047269 12.423224 32 H 2.754883 3.848763 4.315791 3.986368 4.821230 33 H 4.123029 4.469498 3.599315 5.447252 5.719865 34 H 2.911258 4.165834 4.695167 4.192881 5.161620 35 H 4.560449 3.809865 4.072292 5.582871 4.971207 36 H 3.376468 2.978586 5.339537 4.162205 3.832173 37 H 4.562152 4.610649 4.326323 5.529883 5.567502 38 H 3.982752 2.872304 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335991 4.593897 7.095311 3.970984 5.093092 43 H 7.561443 8.276808 2.219177 8.915180 9.544865 44 H 5.474723 4.613427 7.991501 5.950032 5.147263 45 H 9.242327 9.483053 2.740984 10.614337 10.832010 46 H 7.264334 6.481482 2.664157 8.516898 7.845688 47 H 11.229209 11.091934 4.655977 12.595953 12.474306 48 H 9.686983 8.682659 4.627605 10.907029 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711886 8.830622 0.000000 24 C 7.844022 2.536932 9.742249 0.000000 25 C 2.088776 7.646946 5.229355 7.989415 0.000000 26 C 8.942867 3.031957 11.056214 1.403336 9.161429 27 C 7.959607 3.767480 9.665127 1.403399 7.749028 28 C 9.986195 4.413396 12.144654 2.424900 9.992339 29 C 9.112897 4.950854 10.887352 2.425464 8.710089 30 C 10.065846 5.213672 12.071547 2.799734 9.789925 31 C 11.299315 6.618850 13.330885 4.228608 10.873297 32 H 4.795747 4.234698 4.850847 5.688859 5.923269 33 H 3.249442 3.771207 6.102926 4.611381 3.889071 34 H 2.646911 4.481986 5.145507 5.960053 4.132204 35 H 6.301966 4.868512 5.727054 4.860583 6.450387 36 H 5.962362 5.803520 4.328057 6.373979 6.413522 37 H 6.875241 4.699524 5.950569 5.373734 7.496200 38 H 3.673777 5.579371 5.080084 5.528075 3.133727 39 H 4.563264 7.204538 3.375758 7.307360 4.117121 40 H 4.626093 8.524119 2.163803 9.959944 5.920993 41 H 5.528894 9.387547 2.146254 9.745195 5.216010 42 H 1.080780 6.910113 4.801634 8.229453 3.148697 43 H 7.575062 1.081149 9.802910 2.946122 8.440429 44 H 3.133947 8.478227 5.777502 8.570721 1.081153 45 H 9.127102 2.741347 11.320249 2.164144 9.570430 46 H 7.298294 4.026475 8.742697 2.147549 6.978069 47 H 10.871459 5.079607 13.145593 3.409910 10.937020 48 H 9.411644 5.892244 11.021974 3.410703 8.778603 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131956 8.076764 7.510302 8.385450 33 H 5.716854 4.881193 6.806510 6.119050 6.982109 34 H 7.005534 6.401314 8.222847 7.713008 8.537704 35 H 6.182641 4.658019 7.120297 5.838354 6.975625 36 H 7.659281 6.337882 8.712959 7.571451 8.677666 37 H 6.512128 5.578429 7.609187 6.822838 7.747767 38 H 6.868402 5.147599 7.712169 6.221554 7.433794 39 H 8.701828 6.876634 9.572255 7.940959 9.237191 40 H 11.144832 10.183112 12.369359 11.506590 12.538440 41 H 11.132188 9.361909 12.046642 10.424369 11.727794 42 H 9.263504 8.506346 10.389205 9.717942 10.598537 43 H 2.930088 4.310251 4.261863 5.311692 5.293935 44 H 9.745314 8.179844 10.467795 9.021995 10.139127 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295802 3.306840 0.000000 34 H 9.899883 2.580932 1.778833 0.000000 35 H 8.215279 3.061753 4.278846 4.722919 0.000000 36 H 9.952628 2.503039 4.740267 4.524235 1.775893 37 H 9.054256 2.485513 4.903850 4.855916 1.774415 38 H 8.597645 4.033055 2.560415 3.472968 3.480696 39 H 10.376849 4.299990 4.507260 4.624588 3.483931 40 H 13.887850 4.520674 6.126479 4.665779 6.465088 41 H 12.858141 5.798300 6.571791 6.165768 5.526652 42 H 11.880089 4.722936 3.644495 2.545669 6.708015 43 H 6.628313 5.173742 4.587989 5.247684 5.931138 44 H 11.127818 6.856601 4.778549 5.183767 7.046710 45 H 4.583595 6.844429 5.935891 7.032746 6.641483 46 H 4.599186 5.558213 4.377828 5.886614 3.815831 47 H 2.672599 8.958694 7.704847 9.070991 8.136036 48 H 2.673289 8.038515 6.602152 8.237560 6.064590 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115731 4.659056 2.402307 0.000000 40 H 4.978527 6.192723 6.007488 4.954014 0.000000 41 H 4.495358 6.265499 4.738738 2.502601 4.302423 42 H 6.196413 7.013967 4.498290 5.230508 4.220462 43 H 6.849895 5.676924 6.556537 8.259585 9.368180 44 H 7.089119 8.242356 3.652967 4.475306 6.711771 45 H 7.968181 6.712077 7.407110 9.221825 11.202934 46 H 5.510520 4.979302 4.222174 5.847610 9.407394 47 H 9.698084 8.517419 8.749438 10.635279 13.285136 48 H 7.818995 7.243593 6.302786 7.904250 11.831341 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422332 4.165623 9.274274 0.000000 45 H 11.588946 9.326865 2.285488 10.236644 0.000000 46 H 8.331788 7.908021 4.774920 7.380515 4.298010 47 H 13.104221 11.229845 4.720158 11.421550 2.460727 48 H 10.349789 10.106382 6.331261 8.969610 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568044740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025077716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3339. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3669 241. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3339. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000836 -0.000001412 -0.000001101 2 9 0.000000587 -0.000000839 0.000000701 3 9 -0.000000542 0.000000915 0.000001960 4 8 -0.000000427 0.000000633 0.000000334 5 7 0.000000343 -0.000000424 0.000001779 6 7 0.000000140 -0.000000181 -0.000001016 7 7 -0.000000004 0.000000225 0.000001978 8 7 0.000000383 -0.000000202 0.000002987 9 7 -0.000000549 0.000000703 -0.000002465 10 6 0.000000022 0.000000036 0.000000517 11 6 0.000000090 -0.000000099 -0.000000480 12 6 0.000000394 -0.000000509 0.000000872 13 6 -0.000000104 0.000000320 0.000000814 14 6 -0.000000349 0.000000444 -0.000001028 15 6 0.000000299 -0.000000525 -0.000000889 16 6 0.000000137 -0.000000206 0.000001132 17 6 -0.000000695 0.000001008 0.000001004 18 6 0.000000335 -0.000000629 -0.000001419 19 6 -0.000000010 0.000000034 0.000001296 20 6 -0.000000793 0.000001179 0.000001519 21 6 0.000000513 -0.000000594 0.000002456 22 6 0.000000864 -0.000001309 -0.000001492 23 6 -0.000000296 0.000000744 0.000001545 24 6 0.000000135 -0.000000378 -0.000001639 25 6 -0.000000165 0.000000247 0.000003022 26 6 0.000000393 -0.000000789 -0.000002101 27 6 -0.000000348 0.000000316 -0.000001355 28 6 0.000000228 -0.000000555 -0.000002177 29 6 -0.000000567 0.000000607 -0.000001642 30 6 -0.000000227 0.000000174 -0.000002037 31 6 -0.000000277 0.000000505 -0.000002353 32 1 0.000000318 -0.000000534 -0.000000496 33 1 0.000000446 -0.000000617 0.000000689 34 1 0.000000688 -0.000001048 0.000000833 35 1 -0.000000605 0.000000858 -0.000001046 36 1 -0.000000531 0.000000725 -0.000000751 37 1 -0.000000271 0.000000301 -0.000001654 38 1 -0.000000382 0.000000702 0.000001024 39 1 -0.000000824 0.000001359 0.000000997 40 1 0.000000317 -0.000000359 0.000001456 41 1 -0.000001077 0.000001742 0.000001692 42 1 0.000000793 -0.000001090 0.000002397 43 1 0.000001113 -0.000001764 -0.000001695 44 1 -0.000000272 0.000000622 0.000003297 45 1 0.000000753 -0.000001316 -0.000002307 46 1 -0.000000450 0.000000648 -0.000001039 47 1 0.000000444 -0.000000824 -0.000002673 48 1 -0.000000804 0.000001155 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001111 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 0.000000033 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 17 18 84 DE= -8.78D-11 DEPred=-9.25D-12 R= 9.48D+00 Trust test= 9.48D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00136 0.00263 0.00347 0.00384 0.00586 Eigenvalues --- 0.00735 0.01007 0.01247 0.01446 0.01518 Eigenvalues --- 0.01816 0.01908 0.01910 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02214 0.02222 Eigenvalues --- 0.02240 0.02244 0.02258 0.02272 0.02407 Eigenvalues --- 0.02461 0.02511 0.02536 0.02790 0.04046 Eigenvalues --- 0.04861 0.05127 0.05217 0.05589 0.05649 Eigenvalues --- 0.05689 0.05793 0.06143 0.06646 0.06896 Eigenvalues --- 0.07810 0.08043 0.08449 0.09174 0.12673 Eigenvalues --- 0.14127 0.15101 0.15599 0.15957 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16007 0.16013 Eigenvalues --- 0.16065 0.16085 0.16259 0.16464 0.17169 Eigenvalues --- 0.17456 0.19894 0.20759 0.21738 0.22104 Eigenvalues --- 0.22620 0.22736 0.23222 0.23857 0.24020 Eigenvalues --- 0.24500 0.24733 0.24935 0.24986 0.25048 Eigenvalues --- 0.25249 0.25641 0.25879 0.26617 0.27401 Eigenvalues --- 0.28370 0.28842 0.29814 0.31425 0.32137 Eigenvalues --- 0.32733 0.33690 0.34214 0.34424 0.34443 Eigenvalues --- 0.34460 0.34607 0.34865 0.35234 0.35339 Eigenvalues --- 0.35363 0.35374 0.35465 0.35519 0.35555 Eigenvalues --- 0.35837 0.35914 0.36015 0.36054 0.36502 Eigenvalues --- 0.37193 0.41189 0.41807 0.42334 0.42781 Eigenvalues --- 0.44082 0.44762 0.45008 0.45449 0.45821 Eigenvalues --- 0.46505 0.46578 0.47027 0.47475 0.47628 Eigenvalues --- 0.48989 0.49406 0.49760 0.50218 0.52399 Eigenvalues --- 0.52938 0.53796 0.55197 0.57202 0.60718 Eigenvalues --- 0.63370 0.66983 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.82162041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35811794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64986 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12279 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84974 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34566 D8 3.00494 0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.633300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645147 2.625604 2 9 0 -3.560380 -0.997016 1.758472 3 9 0 -6.956543 -0.901351 -1.468928 4 8 0 -0.770053 0.266315 -1.211793 5 7 0 -2.127404 1.985370 0.758423 6 7 0 1.553461 -1.072892 0.258506 7 7 0 -1.847140 2.694280 -0.356592 8 7 0 -3.715108 3.485909 0.629565 9 7 0 8.604790 0.948131 -1.738048 10 6 0 -1.495739 -0.219751 -0.106957 11 6 0 -0.874994 -1.587794 0.300833 12 6 0 -1.371144 0.792301 1.060030 13 6 0 -2.971509 -0.418704 -0.465822 14 6 0 -0.802835 -2.540075 -0.894112 15 6 0 0.486433 -1.413605 0.912340 16 6 0 -3.933701 -0.792074 0.472937 17 6 0 -3.419123 -0.218012 -1.772632 18 6 0 2.652039 -0.969281 1.079842 19 6 0 -5.274922 -0.960543 0.168022 20 6 0 -4.754767 -0.376499 -2.130775 21 6 0 -3.248260 2.459384 1.322231 22 6 0 2.407036 -1.242437 2.403200 23 6 0 -5.662753 -0.745291 -1.148029 24 6 0 3.938451 -0.572861 0.494679 25 6 0 -2.827829 3.582710 -0.387846 26 6 0 5.135992 -0.650161 1.222190 27 6 0 3.975489 -0.100813 -0.826429 28 6 0 6.337637 -0.258627 0.653754 29 6 0 5.171997 0.291904 -1.406220 30 6 0 6.360790 0.216252 -0.666391 31 6 0 7.597629 0.619499 -1.257409 32 1 0 -1.535690 -2.012696 1.063694 33 1 0 -0.318976 1.059876 1.182448 34 1 0 -1.749374 0.384433 1.996073 35 1 0 -0.130775 -2.138370 -1.653795 36 1 0 -1.793464 -2.675404 -1.336218 37 1 0 -0.427961 -3.516457 -0.576249 38 1 0 -0.979124 1.217304 -1.286385 39 1 0 -2.687002 0.064188 -2.521125 40 1 0 -5.989051 -1.246841 0.931399 41 1 0 -5.092938 -0.218776 -3.149154 42 1 0 -3.672750 2.036736 2.221821 43 1 0 3.089898 -1.218582 3.241062 44 1 0 -2.894399 4.325746 -1.170379 45 1 0 5.135253 -1.030841 2.238651 46 1 0 3.048560 -0.045058 -1.387205 47 1 0 7.260735 -0.322632 1.220832 48 1 0 5.194262 0.659070 -2.427337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998593 3.456609 6.051019 2.946066 0.000000 6 N 2.562269 5.329824 8.685254 3.058427 4.811617 7 N 5.874084 4.586322 6.346011 2.790430 1.350688 8 N 7.092975 4.625472 5.844538 4.736004 2.188384 9 N 9.346484 12.806272 15.673165 9.414324 11.067440 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594512 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125687 6.394057 2.824503 4.996500 15 C 1.749860 4.155260 7.831395 2.985436 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249437 9.941112 4.299884 5.628175 19 C 6.549094 2.338913 2.347543 4.868563 4.351303 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881058 3.497775 5.730312 4.168014 1.341225 22 C 1.713114 6.007159 10.138359 5.043650 5.803893 23 C 7.500755 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616400 11.075404 5.078019 6.588529 25 C 7.018638 5.110500 6.190463 3.988961 2.087109 26 C 4.704941 8.719793 12.390909 6.453338 7.740674 27 C 4.966000 8.017120 10.980119 4.775297 6.641478 28 C 6.079131 9.986809 13.477911 7.367163 8.758048 29 C 6.285008 9.377153 12.187259 5.945285 7.799664 30 C 6.760637 10.285018 13.388221 7.151845 8.786883 31 C 8.185519 11.670897 14.634947 8.375257 10.025241 32 H 2.798282 2.369323 6.085632 3.310277 4.053128 33 H 3.249191 3.881921 7.411715 2.562343 2.075271 34 H 3.285826 2.290110 6.385460 3.356103 2.058564 35 H 4.398227 4.970759 6.939417 2.527163 5.177892 36 H 4.823023 3.939046 5.460977 3.117140 5.120728 37 H 3.893255 4.648715 7.089291 3.851014 5.910969 38 H 5.148872 4.564784 6.344412 0.976553 2.467734 39 H 6.424231 4.494874 4.502041 2.330214 3.841812 40 H 6.966788 2.577772 2.610934 5.841306 5.038793 41 H 8.342802 5.199921 2.600402 4.761934 5.377899 42 H 5.774135 3.070989 5.747807 4.832157 2.128911 43 H 2.450280 6.817137 11.100253 6.077175 6.606743 44 H 7.961950 6.111751 6.626665 4.581871 3.128245 45 H 4.438191 8.708947 12.648101 6.961381 8.002175 46 H 4.890283 7.381029 10.042012 3.835300 5.959611 47 H 6.784024 10.855431 14.481048 8.411783 9.678733 48 H 7.108606 9.844154 12.288024 6.099578 8.094129 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976974 2.255767 0.000000 9 N 7.602105 10.686453 12.799445 0.000000 10 C 3.187324 2.945739 4.381778 10.297819 0.000000 11 C 2.482803 4.439980 5.823811 10.022687 1.556649 12 C 3.560154 2.418866 3.596525 10.362083 1.549720 13 C 4.629036 3.311616 4.122962 11.725933 1.531752 14 C 3.005542 5.364510 6.864067 10.068923 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498526 4.146868 4.286427 12.850312 2.570504 17 C 5.439020 3.599687 4.424612 12.080379 2.544383 18 C 1.375573 5.977260 7.784088 6.859462 4.378852 19 C 6.829906 5.038118 4.734657 14.139396 3.860908 20 C 6.781398 4.586033 4.859893 13.430809 3.839489 21 C 6.055164 2.199263 1.323437 12.334666 3.505949 22 C 2.314530 6.419673 7.936226 7.769214 4.751675 23 C 7.359308 5.197684 4.985601 14.379798 4.327128 24 C 2.448262 6.698651 8.664224 5.391957 5.478784 25 C 6.425582 1.323645 1.353425 11.809692 4.038821 26 C 3.733887 7.902023 9.787760 4.832195 6.777295 27 C 2.826348 6.475824 8.609865 4.833400 5.519612 28 C 4.869043 8.759625 10.727526 3.509554 7.870321 29 C 4.210437 7.492757 9.660575 3.510671 6.812384 30 C 5.062384 8.579435 10.672107 2.592225 7.888479 31 C 6.457101 9.711841 11.821802 1.163351 9.204196 32 H 3.327824 4.926442 5.930682 10.929117 2.141651 33 H 2.984693 2.715733 4.210110 9.390175 2.164436 34 H 4.006452 3.298482 3.917985 11.021349 2.202750 35 H 2.762027 5.289910 7.049376 9.265187 2.817257 36 H 4.038947 5.458576 6.746762 11.018854 2.762237 37 H 3.254821 6.374603 7.828949 10.142629 3.496949 38 H 3.747756 1.949211 4.037702 9.598326 1.929526 39 H 5.196232 3.508269 4.763614 11.353375 2.707016 40 H 7.574466 5.860613 5.259358 14.997468 4.724718 41 H 7.517731 5.178755 5.468256 13.819574 4.711136 42 H 6.390436 3.226984 2.153410 12.946181 3.905678 43 H 3.358199 7.254512 8.675267 7.739523 5.764976 44 H 7.139360 2.102542 2.149113 11.998411 4.873260 45 H 4.092918 8.328603 10.065738 5.636324 7.080240 46 H 2.449515 5.703859 7.891913 5.655193 4.724426 47 H 5.836261 9.723344 11.632872 3.489455 8.857169 48 H 4.844468 7.616521 9.834253 3.491472 7.135306 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485193 17 C 3.556424 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391988 5.858029 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736305 4.795439 2.440053 4.672062 6.148684 21 C 4.801593 2.524180 3.399576 5.990565 5.395923 22 C 3.912919 4.496543 6.151306 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186958 6.519529 24 C 4.923101 5.511359 6.978100 5.317750 3.577390 25 C 5.569735 3.464775 4.004752 6.468802 6.134980 26 C 6.153048 6.667069 8.284596 6.581806 4.721996 27 C 5.197020 5.739587 6.963611 5.365348 4.113424 28 C 7.342566 7.790687 9.377594 7.654229 5.969709 29 C 6.558460 7.010383 8.228366 6.631815 5.498999 30 C 7.519752 7.943246 9.356025 7.678979 6.297372 31 C 8.893009 9.264949 10.649468 8.982354 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863490 4.219225 3.066961 35 H 2.162769 4.182367 3.526798 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781912 3.728798 39 H 3.738430 3.884109 2.130352 3.602700 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618511 5.708875 3.426470 5.373884 7.003765 42 H 4.965365 2.862825 3.707337 6.236397 5.560431 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419690 4.447501 4.797098 7.182650 6.979104 45 H 6.339433 6.859023 8.567875 6.881343 4.849447 46 H 4.541341 5.120928 6.101622 4.615354 3.704770 47 H 8.284752 8.705071 10.370769 8.626193 6.868519 48 H 7.023330 7.435323 8.466933 6.967817 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429739 4.095830 6.828472 4.139500 4.715405 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707173 1.467794 9.227309 9.083150 25 C 4.593761 4.088123 7.273492 5.190222 4.735634 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044966 7.455825 2.477827 9.343349 8.831460 28 C 10.286770 10.054022 3.777593 11.643888 11.437172 29 C 9.360554 8.614036 3.757829 10.638842 9.975589 30 C 10.406312 9.851855 4.267277 11.724797 11.227260 31 C 11.745561 11.060548 5.696124 13.047258 12.423223 32 H 2.754881 3.848761 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599297 5.447252 5.719866 34 H 2.911254 4.165831 4.695153 4.192877 5.161616 35 H 4.560455 3.809873 4.072296 5.582879 4.971217 36 H 3.376476 2.978590 5.339541 4.162215 3.832180 37 H 4.562156 4.610653 4.326331 5.529888 5.567507 38 H 3.982755 2.872310 4.854434 5.031123 4.184338 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154406 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335994 4.593895 7.095295 3.970985 5.093089 43 H 7.561439 8.276812 2.219176 8.915176 9.544867 44 H 5.474734 4.613435 7.991482 5.950046 5.147275 45 H 9.242331 9.483060 2.740982 10.614339 10.832014 46 H 7.264305 6.481465 2.664157 8.516876 7.845677 47 H 11.229208 11.091941 4.655976 12.595953 12.474312 48 H 9.686956 8.682644 4.627605 10.907008 10.007173 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843989 2.536931 9.742245 0.000000 25 C 2.088776 7.646947 5.229366 7.989378 0.000000 26 C 8.942872 3.031959 11.056214 1.403335 9.161433 27 C 7.959516 3.767474 9.665117 1.403399 7.748925 28 C 9.986183 4.413396 12.144654 2.424900 9.992325 29 C 9.112800 4.950848 10.887343 2.425463 8.709977 30 C 10.065788 5.213668 12.071542 2.799734 9.789859 31 C 11.299249 6.618847 13.330880 4.228608 10.873221 32 H 4.795752 4.234697 4.850844 5.688860 5.923273 33 H 3.249441 3.771209 6.102926 4.611349 3.889069 34 H 2.646912 4.481986 5.145502 5.960029 4.132204 35 H 6.301967 4.868510 5.727063 4.860593 6.450387 36 H 5.962368 5.803519 4.328066 6.373988 6.413526 37 H 6.875245 4.699520 5.950575 5.373751 7.496201 38 H 3.673774 5.579376 5.080089 5.528058 3.133724 39 H 4.563261 7.204545 3.375758 7.307362 4.117123 40 H 4.626100 8.524113 2.163803 9.959934 5.921006 41 H 5.528893 9.387551 2.146254 9.745198 5.216017 42 H 1.080780 6.910113 4.801632 8.229422 3.148697 43 H 7.575064 1.081149 9.802909 2.946119 8.440430 44 H 3.133947 8.478228 5.777517 8.570683 1.081153 45 H 9.127146 2.741354 11.320251 2.164144 9.570476 46 H 7.298165 4.026467 8.742683 2.147550 6.977920 47 H 10.871471 5.079610 13.145596 3.409910 10.937032 48 H 9.411512 5.892236 11.021961 3.410703 8.778447 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510308 8.385452 33 H 5.716859 4.881108 6.806501 6.118968 6.982061 34 H 7.005536 6.401253 8.222839 7.712946 8.537667 35 H 6.182628 4.658066 7.120293 5.838400 6.975645 36 H 7.659269 6.337919 8.712955 7.571490 8.677684 37 H 6.512112 5.578494 7.609184 6.822902 7.747799 38 H 6.868407 5.147541 7.712166 6.221496 7.433763 39 H 8.701835 6.876628 9.572260 7.940952 9.237191 40 H 11.144827 10.183095 12.369353 11.506572 12.538427 41 H 11.132194 9.361909 12.046648 10.424370 11.727798 42 H 9.263509 8.506262 10.389194 9.717852 10.598483 43 H 2.930093 4.310239 4.261863 5.311679 5.293928 44 H 9.745318 8.179737 10.467780 9.021876 10.139057 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295750 3.306840 0.000000 34 H 9.899842 2.580934 1.778833 0.000000 35 H 8.215303 3.061753 4.278841 4.722917 0.000000 36 H 9.952649 2.503040 4.740265 4.524236 1.775893 37 H 9.054293 2.485513 4.903847 4.855916 1.774415 38 H 8.597610 4.033056 2.560413 3.472966 3.480695 39 H 10.376849 4.299988 4.507260 4.624585 3.483938 40 H 13.887837 4.520671 6.126478 4.665775 6.465095 41 H 12.858145 5.798297 6.571791 6.165764 5.526663 42 H 11.880027 4.722942 3.644496 2.545671 6.708018 43 H 6.628305 5.173742 4.587993 5.247686 5.931136 44 H 11.127736 6.856604 4.778547 5.183768 7.046709 45 H 4.583596 6.844417 5.935931 7.032776 6.641446 46 H 4.599187 5.558224 4.377704 5.886527 3.815913 47 H 2.672600 8.958689 7.704857 9.070998 8.136019 48 H 2.673289 8.038525 6.602044 8.237479 6.064656 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115732 4.659059 2.402313 0.000000 40 H 4.978537 6.192728 6.007492 4.954014 0.000000 41 H 4.495363 6.265504 4.738745 2.502602 4.302423 42 H 6.196420 7.013972 4.498288 5.230504 4.220465 43 H 6.849893 5.676920 6.556543 8.259592 9.368173 44 H 7.089123 8.242357 3.652964 4.475310 6.711786 45 H 7.968148 6.712027 7.407134 9.221834 11.202934 46 H 5.510582 4.979403 4.222080 5.847596 9.407371 47 H 9.698070 8.517398 8.749447 10.635288 13.285134 48 H 7.819051 7.243683 6.302705 7.904239 11.831319 41 42 43 44 45 41 H 0.000000 42 H 5.995968 0.000000 43 H 10.430401 7.574256 0.000000 44 H 5.422343 4.165623 9.274276 0.000000 45 H 11.588951 9.326909 2.285509 10.236690 0.000000 46 H 8.331784 7.907903 4.774905 7.380359 4.298009 47 H 13.104228 11.229857 4.720163 11.421562 2.460729 48 H 10.349788 10.106261 6.331245 8.969442 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574804558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031837555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1353 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000951 -0.000001375 -0.000001123 2 9 0.000000591 -0.000000856 0.000000727 3 9 -0.000000488 0.000000908 0.000001973 4 8 -0.000000326 0.000000604 0.000000597 5 7 0.000000171 -0.000000284 0.000001964 6 7 0.000000021 -0.000000157 -0.000001251 7 7 0.000000016 0.000000155 0.000002121 8 7 0.000000184 -0.000000508 0.000003451 9 7 -0.000000623 0.000000667 -0.000002421 10 6 -0.000000104 0.000000071 0.000000269 11 6 -0.000000077 -0.000000142 -0.000000546 12 6 0.000000373 -0.000000510 0.000001002 13 6 -0.000000359 0.000000255 0.000000798 14 6 -0.000000358 0.000000470 -0.000001103 15 6 0.000000310 -0.000000501 -0.000000720 16 6 0.000000156 -0.000000108 0.000000669 17 6 -0.000000406 0.000000946 0.000001376 18 6 0.000000203 -0.000000701 -0.000001435 19 6 0.000000371 -0.000000002 0.000001655 20 6 -0.000000582 0.000001275 0.000001383 21 6 0.000000565 -0.000000638 0.000002361 22 6 0.000000769 -0.000001356 -0.000001290 23 6 -0.000000696 0.000000683 0.000001527 24 6 0.000000299 -0.000000331 -0.000001570 25 6 0.000000031 0.000000405 0.000002660 26 6 0.000000513 -0.000000756 -0.000001967 27 6 -0.000000225 0.000000351 -0.000001675 28 6 0.000000223 -0.000000525 -0.000002196 29 6 -0.000000482 0.000000581 -0.000001649 30 6 -0.000000288 0.000000199 -0.000002115 31 6 -0.000000342 0.000000471 -0.000002317 32 1 0.000000391 -0.000000543 -0.000000534 33 1 0.000000442 -0.000000639 0.000000700 34 1 0.000000761 -0.000000956 0.000000789 35 1 -0.000000618 0.000000830 -0.000001042 36 1 -0.000000455 0.000000742 -0.000000709 37 1 -0.000000280 0.000000317 -0.000001638 38 1 -0.000000460 0.000000642 0.000000934 39 1 -0.000000921 0.000001359 0.000000982 40 1 0.000000233 -0.000000367 0.000001409 41 1 -0.000001128 0.000001753 0.000001604 42 1 0.000000938 -0.000001000 0.000002199 43 1 0.000001082 -0.000001807 -0.000001654 44 1 -0.000000286 0.000000712 0.000003227 45 1 0.000000769 -0.000001236 -0.000002316 46 1 -0.000000481 0.000000606 -0.000001035 47 1 0.000000438 -0.000000797 -0.000002633 48 1 -0.000000815 0.000001096 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003451 RMS 0.000001113 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 0.000000073 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= 1.18D-10 DEPred=-1.63D-11 R=-7.21D+00 Trust test=-7.21D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00109 0.00245 0.00354 0.00417 0.00592 Eigenvalues --- 0.00731 0.01018 0.01319 0.01455 0.01518 Eigenvalues --- 0.01813 0.01907 0.01921 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02240 0.02244 0.02258 0.02272 0.02413 Eigenvalues --- 0.02476 0.02512 0.02536 0.02793 0.04052 Eigenvalues --- 0.04862 0.05131 0.05221 0.05613 0.05650 Eigenvalues --- 0.05688 0.05805 0.06206 0.06667 0.06907 Eigenvalues --- 0.07865 0.08056 0.08457 0.09179 0.12658 Eigenvalues --- 0.14289 0.15164 0.15558 0.15962 0.15994 Eigenvalues --- 0.16000 0.16005 0.16007 0.16008 0.16014 Eigenvalues --- 0.16058 0.16089 0.16274 0.16469 0.17183 Eigenvalues --- 0.17503 0.19914 0.20725 0.21888 0.22112 Eigenvalues --- 0.22651 0.22755 0.23199 0.23861 0.24022 Eigenvalues --- 0.24518 0.24722 0.24930 0.24988 0.25075 Eigenvalues --- 0.25243 0.25642 0.25878 0.26672 0.27404 Eigenvalues --- 0.28398 0.28852 0.29823 0.31427 0.32210 Eigenvalues --- 0.32754 0.33813 0.34199 0.34345 0.34445 Eigenvalues --- 0.34453 0.34607 0.34863 0.35154 0.35340 Eigenvalues --- 0.35356 0.35386 0.35466 0.35519 0.35557 Eigenvalues --- 0.35806 0.35909 0.36024 0.36056 0.36464 Eigenvalues --- 0.37197 0.41347 0.41803 0.42334 0.42803 Eigenvalues --- 0.43895 0.44884 0.45050 0.45431 0.45976 Eigenvalues --- 0.46520 0.46790 0.47220 0.47486 0.47622 Eigenvalues --- 0.48994 0.49436 0.49786 0.50591 0.52400 Eigenvalues --- 0.53051 0.53843 0.55283 0.57185 0.60867 Eigenvalues --- 0.63510 0.67079 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.38718135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30850 0.69150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.392477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645133 2.625602 2 9 0 -3.560383 -0.997029 1.758464 3 9 0 -6.956537 -0.901355 -1.468946 4 8 0 -0.770052 0.266336 -1.211782 5 7 0 -2.127419 1.985369 0.758444 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847160 2.694288 -0.356566 8 7 0 -3.715133 3.485898 0.629596 9 7 0 8.604804 0.948087 -1.738063 10 6 0 -1.495740 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300827 12 6 0 -1.371152 0.792301 1.060042 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802827 -2.540057 -0.894125 15 6 0 0.486436 -1.413596 0.912336 16 6 0 -3.933701 -0.792079 0.472929 17 6 0 -3.419119 -0.217999 -1.772634 18 6 0 2.652042 -0.969274 1.079840 19 6 0 -5.274920 -0.960551 0.168009 20 6 0 -4.754761 -0.376489 -2.130782 21 6 0 -3.248278 2.459372 1.322255 22 6 0 2.407036 -1.242426 2.403199 23 6 0 -5.662749 -0.745291 -1.148042 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827855 3.582712 -0.387815 26 6 0 5.135989 -0.650110 1.222206 27 6 0 3.975505 -0.100874 -0.826454 28 6 0 6.337636 -0.258588 0.653767 29 6 0 5.172015 0.291832 -1.406248 30 6 0 6.360800 0.216230 -0.666400 31 6 0 7.597641 0.619465 -1.257422 32 1 0 -1.535686 -2.012695 1.063685 33 1 0 -0.318986 1.059882 1.182464 34 1 0 -1.749381 0.384425 1.996082 35 1 0 -0.130768 -2.138345 -1.653805 36 1 0 -1.793455 -2.675387 -1.336232 37 1 0 -0.427950 -3.516440 -0.576268 38 1 0 -0.979131 1.217324 -1.286370 39 1 0 -2.686997 0.064211 -2.521123 40 1 0 -5.989051 -1.246859 0.931381 41 1 0 -5.092930 -0.218759 -3.149161 42 1 0 -3.672765 2.036714 2.221842 43 1 0 3.089897 -1.218573 3.241062 44 1 0 -2.894430 4.325753 -1.170342 45 1 0 5.135243 -1.030738 2.238686 46 1 0 3.048582 -0.045157 -1.387243 47 1 0 7.260728 -0.322552 1.220860 48 1 0 5.194288 0.658950 -2.427381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998581 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329830 8.685254 3.058429 4.811630 7 N 5.874074 4.586318 6.346005 2.790431 1.350688 8 N 7.092963 4.625465 5.844532 4.736006 2.188384 9 N 9.346485 12.806286 15.673168 9.414334 11.067480 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594502 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826810 14 C 3.952461 4.125685 6.394053 2.824504 4.996500 15 C 1.749860 4.155262 7.831395 2.985434 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230560 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249442 9.941113 4.299883 5.628185 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563871 21 C 5.881046 3.497770 5.730311 4.168016 1.341226 22 C 1.713114 6.007162 10.138359 5.043643 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616408 11.075406 5.078022 6.588548 25 C 7.018627 5.110493 6.190454 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453332 7.740667 27 C 4.966003 8.017138 10.980124 4.775315 6.641536 28 C 6.079131 9.986813 13.477911 7.367160 8.758051 29 C 6.285010 9.377171 12.187264 5.945303 7.799724 30 C 6.760638 10.285030 13.388224 7.151853 8.786916 31 C 8.185520 11.670910 14.634950 8.375266 10.025279 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249179 3.881921 7.411715 2.562341 2.075271 34 H 3.285815 2.290111 6.385462 3.356103 2.058563 35 H 4.398231 4.970758 6.939413 2.527164 5.177893 36 H 4.823027 3.939043 5.460972 3.117142 5.120727 37 H 3.893264 4.648714 7.089287 3.851014 5.910969 38 H 5.148865 4.564782 6.344408 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761935 5.377900 42 H 5.774122 3.070985 5.747811 4.832159 2.128911 43 H 2.450278 6.817140 11.100254 6.077169 6.606740 44 H 7.961940 6.111743 6.626653 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961368 8.002143 46 H 4.890286 7.381054 10.042020 3.835333 5.959698 47 H 6.784024 10.855431 14.481046 8.411776 9.678721 48 H 7.108609 9.844178 12.288031 6.099605 8.094212 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976988 2.255768 0.000000 9 N 7.602104 10.686501 12.799498 0.000000 10 C 3.187329 2.945738 4.381778 10.297831 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560166 2.418867 3.596525 10.362112 1.549720 13 C 4.629039 3.311613 4.122959 11.725941 1.531752 14 C 3.005537 5.364510 6.864065 10.068908 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498530 4.146863 4.286420 12.850322 2.570504 17 C 5.439021 3.599683 4.424611 12.080384 2.544383 18 C 1.375573 5.977271 7.784099 6.859462 4.378855 19 C 6.829909 5.038112 4.734649 14.139404 3.860907 20 C 6.781399 4.586028 4.859891 13.430812 3.839489 21 C 6.055176 2.199263 1.323437 12.334711 3.505948 22 C 2.314530 6.419673 7.936225 7.769217 4.751673 23 C 7.359309 5.197678 4.985595 14.379802 4.327128 24 C 2.448262 6.698674 8.664246 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809746 4.038820 26 C 3.733891 7.902018 9.787753 4.832195 6.777293 27 C 2.826344 6.475890 8.609932 4.833400 5.519632 28 C 4.869046 8.759630 10.727531 3.509554 7.870322 29 C 4.210434 7.492826 9.660648 3.510672 6.812402 30 C 5.062384 8.579473 10.672149 2.592225 7.888489 31 C 6.457101 9.711884 11.821850 1.163351 9.204207 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984708 2.715734 4.210111 9.390208 2.164436 34 H 4.006462 3.298482 3.917984 11.021375 2.202750 35 H 2.762021 5.289912 7.049376 9.265170 2.817257 36 H 4.038943 5.458574 6.746758 11.018839 2.762237 37 H 3.254812 6.374604 7.828947 10.142605 3.496949 38 H 3.747765 1.949213 4.037705 9.598351 1.929526 39 H 5.196232 3.508267 4.763616 11.353378 2.707017 40 H 7.574470 5.860607 5.259350 14.997478 4.724718 41 H 7.517730 5.178750 5.468254 13.819574 4.711136 42 H 6.390446 3.226984 2.153410 12.946222 3.905678 43 H 3.358199 7.254511 8.675265 7.739529 5.764974 44 H 7.139375 2.102542 2.149113 11.998471 4.873259 45 H 4.092925 8.328572 10.065701 5.636323 7.080231 46 H 2.449506 5.703958 7.892011 5.655193 4.724456 47 H 5.836264 9.723333 11.632859 3.489454 8.857165 48 H 4.844463 7.616617 9.834355 3.491473 7.135332 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826877 20 C 4.736304 4.795439 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511375 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004747 6.468802 6.134983 26 C 6.153052 6.667063 8.284595 6.581815 4.721999 27 C 5.197016 5.739632 6.963624 5.365320 4.113422 28 C 7.342569 7.790689 9.377595 7.654233 5.969711 29 C 6.558456 7.010427 8.228379 6.631787 5.498997 30 C 7.519751 7.943270 9.356032 7.678967 6.297372 31 C 8.893008 9.264975 10.649476 8.982340 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738430 3.884110 2.130352 3.602698 4.903389 40 H 5.164053 5.049725 3.426894 5.648164 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560431 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419689 4.447501 4.797093 7.182649 6.979107 45 H 6.339441 6.858998 8.567870 6.881368 4.849453 46 H 4.541333 5.120995 6.101642 4.615305 3.704765 47 H 8.284756 8.705062 10.370767 8.626205 6.868522 48 H 7.023324 7.435382 8.466951 6.967777 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095831 6.828482 4.139497 4.715406 22 C 6.643320 7.240933 1.373288 8.005496 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707175 1.467795 9.227314 9.083150 25 C 4.593754 4.088119 7.273504 5.190213 4.735628 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044980 7.455833 2.477827 9.343360 8.831465 28 C 10.286772 10.054021 3.777593 11.643890 11.437171 29 C 9.360568 8.614043 3.757830 10.638853 9.975594 30 C 10.406321 9.851859 4.267277 11.724804 11.227262 31 C 11.745571 11.060551 5.696125 13.047266 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821228 33 H 4.123029 4.469498 3.599308 5.447252 5.719865 34 H 2.911256 4.165833 4.695160 4.192880 5.161619 35 H 4.560453 3.809869 4.072293 5.582876 4.971213 36 H 3.376472 2.978588 5.339538 4.162211 3.832176 37 H 4.562154 4.610651 4.326327 5.529885 5.567504 38 H 3.982753 2.872306 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593899 7.095303 3.970987 5.093093 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474726 4.613429 7.991495 5.950036 5.147266 45 H 9.242327 9.483056 2.740983 10.614336 10.832012 46 H 7.264325 6.481478 2.664157 8.516891 7.845686 47 H 11.229207 11.091937 4.655977 12.595952 12.474309 48 H 9.686974 8.682656 4.627605 10.907023 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844009 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229358 7.989402 0.000000 26 C 8.942864 3.031957 11.056214 1.403336 9.161428 27 C 7.959576 3.767478 9.665125 1.403399 7.748994 28 C 9.986187 4.413396 12.144654 2.424900 9.992332 29 C 9.112864 4.950853 10.887350 2.425464 8.710052 30 C 10.065824 5.213671 12.071546 2.799734 9.789902 31 C 11.299290 6.618849 13.330884 4.228608 10.873271 32 H 4.795750 4.234698 4.850845 5.688860 5.923271 33 H 3.249441 3.771208 6.102926 4.611368 3.889071 34 H 2.646911 4.481985 5.145505 5.960043 4.132204 35 H 6.301968 4.868511 5.727059 4.860586 6.450388 36 H 5.962366 5.803520 4.328062 6.373982 6.413523 37 H 6.875243 4.699522 5.950572 5.373741 7.496200 38 H 3.673777 5.579374 5.080085 5.528070 3.133726 39 H 4.563264 7.204541 3.375758 7.307362 4.117122 40 H 4.626096 8.524116 2.163803 9.959940 5.920997 41 H 5.528895 9.387549 2.146254 9.745197 5.216012 42 H 1.080780 6.910110 4.801636 8.229439 3.148696 43 H 7.575061 1.081149 9.802909 2.946121 8.440430 44 H 3.133947 8.478228 5.777506 8.570708 1.081153 45 H 9.127111 2.741349 11.320249 2.164144 9.570442 46 H 7.298253 4.026473 8.742693 2.147549 6.978023 47 H 10.871458 5.079608 13.145594 3.409910 10.937021 48 H 9.411600 5.892241 11.021971 3.410703 8.778553 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385451 33 H 5.716852 4.881164 6.806504 6.119021 6.982090 34 H 7.005531 6.401293 8.222841 7.712985 8.537689 35 H 6.182638 4.658034 7.120297 5.838369 6.975632 36 H 7.659278 6.337893 8.712959 7.571463 8.677672 37 H 6.512125 5.578450 7.609188 6.822860 7.747779 38 H 6.868403 5.147581 7.712168 6.221536 7.433784 39 H 8.701832 6.876634 9.572258 7.940958 9.237193 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132191 9.361911 12.046646 10.424372 11.727797 42 H 9.263500 8.506317 10.389196 9.717910 10.598515 43 H 2.930089 4.310248 4.261863 5.311688 5.293933 44 H 9.745313 8.179810 10.467788 9.021956 10.139103 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295782 3.306841 0.000000 34 H 9.899867 2.580933 1.778833 0.000000 35 H 8.215287 3.061753 4.278844 4.722918 0.000000 36 H 9.952635 2.503039 4.740266 4.524236 1.775893 37 H 9.054270 2.485512 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483935 40 H 13.887845 4.520672 6.126479 4.665778 6.465093 41 H 12.858145 5.798298 6.571791 6.165766 5.526658 42 H 11.880064 4.722939 3.644495 2.545669 6.708018 43 H 6.628311 5.173742 4.587990 5.247683 5.931136 44 H 11.127790 6.856602 4.778548 5.183768 7.046710 45 H 4.583595 6.844425 5.935900 7.032752 6.641472 46 H 4.599187 5.558216 4.377787 5.886585 3.815856 47 H 2.672600 8.958693 7.704846 9.070989 8.136032 48 H 2.673289 8.038518 6.602115 8.237532 6.064611 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659057 2.402309 0.000000 40 H 4.978533 6.192726 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738740 2.502602 4.302423 42 H 6.196418 7.013969 4.498290 5.230509 4.220465 43 H 6.849894 5.676923 6.556541 8.259588 9.368176 44 H 7.089120 8.242356 3.652966 4.475308 6.711775 45 H 7.968172 6.712064 7.407117 9.221829 11.202932 46 H 5.510538 4.979334 4.222145 5.847607 9.407387 47 H 9.698081 8.517415 8.749440 10.635283 13.285134 48 H 7.819013 7.243623 6.302761 7.904249 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430398 7.574252 0.000000 44 H 5.422335 4.165623 9.274276 0.000000 45 H 11.588948 9.326873 2.285494 10.236656 0.000000 46 H 8.331789 7.907983 4.774915 7.380467 4.298010 47 H 13.104225 11.229843 4.720159 11.421551 2.460728 48 H 10.349791 10.106341 6.331256 8.969557 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570190909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027223938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1631 978. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000868 -0.000001402 -0.000001128 2 9 0.000000585 -0.000000840 0.000000684 3 9 -0.000000536 0.000000913 0.000001956 4 8 -0.000000404 0.000000647 0.000000427 5 7 0.000000454 -0.000000380 0.000001661 6 7 0.000000092 -0.000000184 -0.000001034 7 7 -0.000000153 0.000000186 0.000002198 8 7 0.000000270 -0.000000102 0.000003004 9 7 -0.000000572 0.000000694 -0.000002454 10 6 -0.000000042 0.000000087 0.000000463 11 6 0.000000115 -0.000000142 -0.000000470 12 6 0.000000371 -0.000000485 0.000000912 13 6 -0.000000158 0.000000290 0.000000828 14 6 -0.000000362 0.000000468 -0.000001014 15 6 0.000000228 -0.000000512 -0.000000870 16 6 0.000000191 -0.000000177 0.000001053 17 6 -0.000000605 0.000000990 0.000001087 18 6 0.000000441 -0.000000631 -0.000001368 19 6 0.000000033 0.000000022 0.000001338 20 6 -0.000000761 0.000001205 0.000001462 21 6 0.000000599 -0.000000707 0.000002445 22 6 0.000000829 -0.000001306 -0.000001528 23 6 -0.000000373 0.000000724 0.000001590 24 6 0.000000112 -0.000000371 -0.000001653 25 6 -0.000000014 0.000000214 0.000002885 26 6 0.000000379 -0.000000773 -0.000002130 27 6 -0.000000270 0.000000308 -0.000001334 28 6 0.000000239 -0.000000538 -0.000002241 29 6 -0.000000567 0.000000610 -0.000001645 30 6 -0.000000270 0.000000159 -0.000002009 31 6 -0.000000292 0.000000498 -0.000002338 32 1 0.000000336 -0.000000532 -0.000000502 33 1 0.000000425 -0.000000632 0.000000687 34 1 0.000000712 -0.000001014 0.000000826 35 1 -0.000000607 0.000000851 -0.000001054 36 1 -0.000000519 0.000000722 -0.000000756 37 1 -0.000000271 0.000000291 -0.000001664 38 1 -0.000000402 0.000000673 0.000000992 39 1 -0.000000858 0.000001362 0.000000978 40 1 0.000000299 -0.000000358 0.000001449 41 1 -0.000001079 0.000001744 0.000001676 42 1 0.000000787 -0.000001111 0.000002424 43 1 0.000001099 -0.000001778 -0.000001678 44 1 -0.000000301 0.000000660 0.000003292 45 1 0.000000773 -0.000001319 -0.000002286 46 1 -0.000000458 0.000000655 -0.000001056 47 1 0.000000437 -0.000000831 -0.000002666 48 1 -0.000000798 0.000001153 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001111 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 0.000000030 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= -1.68D-11 DEPred=-4.39D-11 R= 3.83D-01 Trust test= 3.83D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00264 0.00350 0.00381 0.00583 Eigenvalues --- 0.00735 0.00999 0.01215 0.01442 0.01518 Eigenvalues --- 0.01815 0.01907 0.01909 0.02048 0.02059 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02214 0.02222 Eigenvalues --- 0.02239 0.02244 0.02258 0.02272 0.02407 Eigenvalues --- 0.02453 0.02510 0.02543 0.02789 0.04046 Eigenvalues --- 0.04862 0.05124 0.05213 0.05582 0.05649 Eigenvalues --- 0.05689 0.05794 0.06132 0.06641 0.06919 Eigenvalues --- 0.07800 0.08033 0.08448 0.09174 0.12661 Eigenvalues --- 0.14034 0.15073 0.15564 0.15956 0.15996 Eigenvalues --- 0.16000 0.16005 0.16005 0.16008 0.16014 Eigenvalues --- 0.16063 0.16079 0.16250 0.16467 0.17157 Eigenvalues --- 0.17441 0.19897 0.20766 0.21613 0.22100 Eigenvalues --- 0.22592 0.22735 0.23216 0.23839 0.23998 Eigenvalues --- 0.24508 0.24734 0.24930 0.24986 0.25054 Eigenvalues --- 0.25265 0.25634 0.25878 0.26610 0.27401 Eigenvalues --- 0.28373 0.28826 0.29806 0.31422 0.32105 Eigenvalues --- 0.32725 0.33634 0.34211 0.34403 0.34435 Eigenvalues --- 0.34455 0.34601 0.34863 0.35200 0.35337 Eigenvalues --- 0.35358 0.35367 0.35466 0.35521 0.35553 Eigenvalues --- 0.35839 0.35915 0.36015 0.36065 0.36484 Eigenvalues --- 0.37234 0.41208 0.41840 0.42330 0.42787 Eigenvalues --- 0.43888 0.44752 0.44890 0.45452 0.45708 Eigenvalues --- 0.46469 0.46574 0.46988 0.47477 0.47626 Eigenvalues --- 0.48972 0.49432 0.49717 0.50325 0.52434 Eigenvalues --- 0.52993 0.53779 0.55219 0.57236 0.60669 Eigenvalues --- 0.63350 0.67054 1.26588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.43556471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72972 0.27028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 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0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 -0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 -0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 -0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 -0.00000 0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 -0.00000 0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 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=-4.862821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645135 2.625603 2 9 0 -3.560382 -0.997026 1.758466 3 9 0 -6.956538 -0.901356 -1.468942 4 8 0 -0.770052 0.266332 -1.211785 5 7 0 -2.127417 1.985370 0.758439 6 7 0 1.553464 -1.072887 0.258504 7 7 0 -1.847156 2.694287 -0.356572 8 7 0 -3.715129 3.485900 0.629588 9 7 0 8.604802 0.948096 -1.738060 10 6 0 -1.495740 -0.219743 -0.106953 11 6 0 -0.874991 -1.587786 0.300829 12 6 0 -1.371151 0.792302 1.060040 13 6 0 -2.971508 -0.418699 -0.465824 14 6 0 -0.802828 -2.540061 -0.894121 15 6 0 0.486435 -1.413597 0.912338 16 6 0 -3.933701 -0.792078 0.472931 17 6 0 -3.419120 -0.218002 -1.772634 18 6 0 2.652042 -0.969276 1.079841 19 6 0 -5.274920 -0.960550 0.168012 20 6 0 -4.754762 -0.376492 -2.130781 21 6 0 -3.248275 2.459375 1.322248 22 6 0 2.407036 -1.242428 2.403199 23 6 0 -5.662749 -0.745292 -1.148039 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827850 3.582711 -0.387823 26 6 0 5.135990 -0.650125 1.222202 27 6 0 3.975502 -0.100857 -0.826447 28 6 0 6.337637 -0.258601 0.653763 29 6 0 5.172011 0.291851 -1.406241 30 6 0 6.360798 0.216235 -0.666398 31 6 0 7.597639 0.619472 -1.257419 32 1 0 -1.535686 -2.012694 1.063688 33 1 0 -0.318984 1.059882 1.182461 34 1 0 -1.749380 0.384428 1.996081 35 1 0 -0.130769 -2.138350 -1.653802 36 1 0 -1.793456 -2.675390 -1.336228 37 1 0 -0.427952 -3.516443 -0.576262 38 1 0 -0.979130 1.217320 -1.286374 39 1 0 -2.686998 0.064205 -2.521123 40 1 0 -5.989051 -1.246856 0.931385 41 1 0 -5.092931 -0.218765 -3.149159 42 1 0 -3.672762 2.036720 2.221837 43 1 0 3.089898 -1.218575 3.241062 44 1 0 -2.894425 4.325751 -1.170352 45 1 0 5.135247 -1.030768 2.238676 46 1 0 3.048577 -0.045129 -1.387232 47 1 0 7.260731 -0.322577 1.220851 48 1 0 5.194282 0.658983 -2.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550898 4.266661 6.300971 0.000000 5 N 4.998585 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058429 4.811627 7 N 5.874078 4.586319 6.346006 2.790431 1.350688 8 N 7.092967 4.625466 5.844533 4.736006 2.188384 9 N 9.346485 12.806283 15.673168 9.414332 11.067473 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594505 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372487 4.137592 2.423249 2.826810 14 C 3.952460 4.125685 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985434 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249441 9.941113 4.299884 5.628184 19 C 6.549094 2.338913 2.347544 4.868563 4.351302 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881050 3.497771 5.730311 4.168015 1.341226 22 C 1.713114 6.007161 10.138360 5.043645 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616407 11.075405 5.078022 6.588545 25 C 7.018631 5.110494 6.190456 3.988962 2.087109 26 C 4.704941 8.719795 12.390909 6.453334 7.740671 27 C 4.966002 8.017134 10.980123 4.775311 6.641522 28 C 6.079131 9.986813 13.477912 7.367162 8.758053 29 C 6.285009 9.377167 12.187263 5.945299 7.799710 30 C 6.760638 10.285027 13.388224 7.151852 8.786910 31 C 8.185520 11.670907 14.634949 8.375264 10.025272 32 H 2.798283 2.369323 6.085632 3.310276 4.053127 33 H 3.249183 3.881921 7.411715 2.562342 2.075271 34 H 3.285818 2.290111 6.385462 3.356103 2.058563 35 H 4.398230 4.970759 6.939414 2.527164 5.177893 36 H 4.823026 3.939043 5.460973 3.117141 5.120727 37 H 3.893261 4.648713 7.089287 3.851014 5.910969 38 H 5.148867 4.564782 6.344409 0.976553 2.467736 39 H 6.424228 4.494874 4.502041 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600403 4.761935 5.377900 42 H 5.774126 3.070986 5.747810 4.832158 2.128911 43 H 2.450279 6.817140 11.100254 6.077171 6.606743 44 H 7.961943 6.111745 6.626656 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961372 8.002154 46 H 4.890285 7.381047 10.042018 3.835325 5.959676 47 H 6.784024 10.855432 14.481047 8.411778 9.678727 48 H 7.108608 9.844172 12.288029 6.099598 8.094192 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602105 10.686492 12.799488 0.000000 10 C 3.187328 2.945738 4.381778 10.297829 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560164 2.418866 3.596525 10.362107 1.549720 13 C 4.629038 3.311613 4.122959 11.725940 1.531752 14 C 3.005538 5.364510 6.864065 10.068911 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146864 4.286421 12.850320 2.570504 17 C 5.439020 3.599684 4.424611 12.080383 2.544383 18 C 1.375573 5.977270 7.784098 6.859462 4.378855 19 C 6.829908 5.038113 4.734651 14.139403 3.860907 20 C 6.781399 4.586030 4.859891 13.430812 3.839489 21 C 6.055174 2.199263 1.323437 12.334702 3.505948 22 C 2.314530 6.419674 7.936227 7.769216 4.751674 23 C 7.359309 5.197680 4.985596 14.379802 4.327128 24 C 2.448262 6.698670 8.664243 5.391958 5.478789 25 C 6.425594 1.323645 1.353426 11.809736 4.038820 26 C 3.733890 7.902022 9.787759 4.832195 6.777295 27 C 2.826345 6.475875 8.609917 4.833400 5.519627 28 C 4.869045 8.759632 10.727534 3.509554 7.870323 29 C 4.210435 7.492810 9.660631 3.510672 6.812398 30 C 5.062384 8.579466 10.672141 2.592225 7.888488 31 C 6.457101 9.711876 11.821842 1.163351 9.204205 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984705 2.715734 4.210111 9.390202 2.164436 34 H 4.006460 3.298482 3.917984 11.021370 2.202750 35 H 2.762022 5.289912 7.049376 9.265173 2.817257 36 H 4.038943 5.458574 6.746758 11.018842 2.762237 37 H 3.254814 6.374603 7.828947 10.142610 3.496949 38 H 3.747764 1.949213 4.037704 9.598346 1.929526 39 H 5.196232 3.508268 4.763615 11.353378 2.707017 40 H 7.574469 5.860609 5.259352 14.997476 4.724718 41 H 7.517730 5.178751 5.468254 13.819575 4.711136 42 H 6.390444 3.226984 2.153410 12.946214 3.905678 43 H 3.358199 7.254513 8.675268 7.739527 5.764975 44 H 7.139372 2.102542 2.149113 11.998460 4.873259 45 H 4.092923 8.328583 10.065715 5.636323 7.080234 46 H 2.449509 5.703933 7.891986 5.655193 4.724448 47 H 5.836263 9.723340 11.632867 3.489454 8.857168 48 H 4.844465 7.616594 9.834330 3.491473 7.135326 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664611 4.391996 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826876 20 C 4.736304 4.795439 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511372 6.978104 5.317745 3.577391 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153051 6.667067 8.284596 6.581812 4.721998 27 C 5.197017 5.739621 6.963621 5.365327 4.113422 28 C 7.342568 7.790691 9.377595 7.654231 5.969710 29 C 6.558457 7.010417 8.228376 6.631794 5.498998 30 C 7.519752 7.943266 9.356031 7.678969 6.297372 31 C 8.893008 9.264970 10.649474 8.982343 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088848 2.863491 4.219225 3.066963 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705445 3.781911 3.728799 39 H 3.738430 3.884110 2.130352 3.602698 4.903390 40 H 5.164053 5.049725 3.426894 5.648165 6.477661 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560432 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419689 4.447501 4.797093 7.182649 6.979106 45 H 6.339439 6.859007 8.567872 6.881360 4.849452 46 H 4.541335 5.120978 6.101637 4.615318 3.704767 47 H 8.284755 8.705067 10.370768 8.626200 6.868522 48 H 7.023326 7.435368 8.466947 6.967787 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095831 6.828481 4.139497 4.715406 22 C 6.643320 7.240934 1.373288 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707175 1.467795 9.227313 9.083150 25 C 4.593755 4.088120 7.273503 5.190215 4.735629 26 C 9.101695 9.074452 2.508411 10.468751 10.447217 27 C 8.044977 7.455831 2.477827 9.343357 8.831464 28 C 10.286772 10.054022 3.777593 11.643890 11.437172 29 C 9.360565 8.614042 3.757830 10.638850 9.975593 30 C 10.406319 9.851858 4.267277 11.724803 11.227262 31 C 11.745569 11.060551 5.696125 13.047264 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599306 5.447252 5.719866 34 H 2.911256 4.165833 4.695160 4.192879 5.161618 35 H 4.560454 3.809870 4.072293 5.582877 4.971214 36 H 3.376473 2.978588 5.339538 4.162211 3.832176 37 H 4.562154 4.610651 4.326327 5.529885 5.567504 38 H 3.982753 2.872307 4.854440 5.031120 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593898 7.095302 3.970987 5.093093 43 H 7.561441 8.276811 2.219177 8.915177 9.544867 44 H 5.474728 4.613430 7.991493 5.950038 5.147268 45 H 9.242329 9.483057 2.740983 10.614337 10.832013 46 H 7.264320 6.481475 2.664157 8.516888 7.845684 47 H 11.229208 11.091939 4.655977 12.595953 12.474310 48 H 9.686970 8.682653 4.627605 10.907019 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830622 0.000000 24 C 7.844006 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229359 7.989398 0.000000 26 C 8.942869 3.031958 11.056215 1.403336 9.161433 27 C 7.959562 3.767477 9.665123 1.403399 7.748978 28 C 9.986189 4.413396 12.144655 2.424900 9.992334 29 C 9.112849 4.950851 10.887349 2.425464 8.710035 30 C 10.065818 5.213670 12.071545 2.799734 9.789894 31 C 11.299283 6.618849 13.330884 4.228608 10.873262 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771210 6.102926 4.611365 3.889071 34 H 2.646911 4.481986 5.145505 5.960041 4.132204 35 H 6.301968 4.868510 5.727060 4.860587 6.450388 36 H 5.962366 5.803519 4.328062 6.373983 6.413523 37 H 6.875243 4.699521 5.950572 5.373742 7.496200 38 H 3.673776 5.579376 5.080086 5.528069 3.133726 39 H 4.563264 7.204542 3.375758 7.307362 4.117122 40 H 4.626097 8.524115 2.163803 9.959939 5.920998 41 H 5.528895 9.387549 2.146254 9.745198 5.216013 42 H 1.080780 6.910113 4.801635 8.229437 3.148696 43 H 7.575064 1.081149 9.802909 2.946121 8.440432 44 H 3.133947 8.478230 5.777508 8.570705 1.081153 45 H 9.127123 2.741350 11.320250 2.164144 9.570455 46 H 7.298230 4.026471 8.742691 2.147550 6.977997 47 H 10.871465 5.079609 13.145595 3.409910 10.937028 48 H 9.411579 5.892240 11.021969 3.410703 8.778527 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510304 8.385451 33 H 5.716857 4.881151 6.806506 6.119009 6.982085 34 H 7.005534 6.401283 8.222843 7.712976 8.537685 35 H 6.182634 4.658042 7.120294 5.838376 6.975634 36 H 7.659275 6.337900 8.712957 7.571469 8.677674 37 H 6.512120 5.578461 7.609185 6.822870 7.747783 38 H 6.868406 5.147572 7.712169 6.221527 7.433780 39 H 8.701833 6.876632 9.572259 7.940957 9.237193 40 H 11.144829 10.183104 12.369356 11.506581 12.538434 41 H 11.132192 9.361910 12.046647 10.424372 11.727798 42 H 9.263506 8.506304 10.389198 9.717897 10.598509 43 H 2.930090 4.310245 4.261863 5.311686 5.293932 44 H 9.745318 8.179793 10.467791 9.021938 10.139095 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295776 3.306841 0.000000 34 H 9.899862 2.580934 1.778833 0.000000 35 H 8.215290 3.061753 4.278843 4.722918 0.000000 36 H 9.952638 2.503039 4.740265 4.524236 1.775893 37 H 9.054275 2.485512 4.903849 4.855916 1.774415 38 H 8.597630 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624586 3.483935 40 H 13.887844 4.520672 6.126478 4.665777 6.465093 41 H 12.858145 5.798297 6.571791 6.165766 5.526659 42 H 11.880057 4.722940 3.644495 2.545670 6.708018 43 H 6.628309 5.173742 4.587993 5.247686 5.931135 44 H 11.127780 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844423 5.935911 7.032760 6.641464 46 H 4.599187 5.558218 4.377766 5.886570 3.815871 47 H 2.672600 8.958692 7.704852 9.070994 8.136027 48 H 2.673289 8.038520 6.602098 8.237519 6.064622 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115730 4.659057 2.402309 0.000000 40 H 4.978534 6.192725 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738741 2.502602 4.302423 42 H 6.196418 7.013970 4.498290 5.230508 4.220466 43 H 6.849893 5.676921 6.556543 8.259590 9.368176 44 H 7.089120 8.242356 3.652965 4.475308 6.711777 45 H 7.968165 6.712052 7.407124 9.221831 11.202933 46 H 5.510549 4.979352 4.222129 5.847604 9.407383 47 H 9.698077 8.517409 8.749444 10.635285 13.285135 48 H 7.819022 7.243638 6.302747 7.904247 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430400 7.574255 0.000000 44 H 5.422336 4.165623 9.274278 0.000000 45 H 11.588949 9.326885 2.285498 10.236669 0.000000 46 H 8.331788 7.907962 4.774912 7.380440 4.298010 47 H 13.104226 11.229850 4.720160 11.421559 2.460728 48 H 10.349791 10.106322 6.331253 8.969529 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570748796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027781808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000878 -0.000001403 -0.000001049 2 9 0.000000621 -0.000000860 0.000000810 3 9 -0.000000439 0.000000924 0.000001981 4 8 -0.000000395 0.000000602 0.000000450 5 7 0.000000343 -0.000000372 0.000001797 6 7 0.000000110 -0.000000177 -0.000001059 7 7 -0.000000044 0.000000279 0.000001983 8 7 0.000000356 -0.000000303 0.000003149 9 7 -0.000000564 0.000000689 -0.000002460 10 6 0.000000020 0.000000098 0.000000382 11 6 0.000000080 -0.000000151 -0.000000529 12 6 0.000000408 -0.000000587 0.000000903 13 6 -0.000000079 0.000000325 0.000000861 14 6 -0.000000352 0.000000478 -0.000001024 15 6 0.000000330 -0.000000494 -0.000000900 16 6 0.000000063 -0.000000184 0.000000989 17 6 -0.000000674 0.000000995 0.000000985 18 6 0.000000344 -0.000000636 -0.000001421 19 6 0.000000001 0.000000026 0.000001285 20 6 -0.000000756 0.000001196 0.000001509 21 6 0.000000399 -0.000000537 0.000002437 22 6 0.000000812 -0.000001324 -0.000001485 23 6 -0.000000421 0.000000716 0.000001590 24 6 0.000000180 -0.000000368 -0.000001626 25 6 -0.000000029 0.000000226 0.000002888 26 6 0.000000382 -0.000000766 -0.000002115 27 6 -0.000000260 0.000000314 -0.000001374 28 6 0.000000221 -0.000000494 -0.000002328 29 6 -0.000000450 0.000000592 -0.000001608 30 6 -0.000000202 0.000000191 -0.000002075 31 6 -0.000000460 0.000000448 -0.000002251 32 1 0.000000309 -0.000000542 -0.000000471 33 1 0.000000469 -0.000000622 0.000000685 34 1 0.000000696 -0.000001023 0.000000859 35 1 -0.000000614 0.000000853 -0.000001038 36 1 -0.000000529 0.000000721 -0.000000756 37 1 -0.000000271 0.000000294 -0.000001658 38 1 -0.000000429 0.000000689 0.000001013 39 1 -0.000000849 0.000001370 0.000000983 40 1 0.000000316 -0.000000356 0.000001442 41 1 -0.000001068 0.000001746 0.000001687 42 1 0.000000836 -0.000001102 0.000002358 43 1 0.000001093 -0.000001778 -0.000001673 44 1 -0.000000292 0.000000655 0.000003289 45 1 0.000000766 -0.000001294 -0.000002283 46 1 -0.000000469 0.000000636 -0.000001057 47 1 0.000000425 -0.000000819 -0.000002651 48 1 -0.000000811 0.000001126 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001110 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 0.000000019 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -5.96D-11 DEPred=-4.86D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00254 0.00351 0.00379 0.00589 Eigenvalues --- 0.00729 0.01014 0.01291 0.01454 0.01519 Eigenvalues --- 0.01816 0.01908 0.01921 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02272 0.02409 Eigenvalues --- 0.02474 0.02511 0.02543 0.02793 0.04046 Eigenvalues --- 0.04861 0.05105 0.05219 0.05602 0.05648 Eigenvalues --- 0.05689 0.05793 0.06163 0.06652 0.06894 Eigenvalues --- 0.07833 0.08035 0.08452 0.09178 0.12663 Eigenvalues --- 0.14221 0.15162 0.15580 0.15961 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16013 Eigenvalues --- 0.16059 0.16078 0.16265 0.16469 0.17178 Eigenvalues --- 0.17489 0.19858 0.20772 0.21830 0.22097 Eigenvalues --- 0.22628 0.22748 0.23164 0.23860 0.24008 Eigenvalues --- 0.24505 0.24723 0.24928 0.24987 0.25071 Eigenvalues --- 0.25247 0.25641 0.25876 0.26583 0.27386 Eigenvalues --- 0.28389 0.28836 0.29810 0.31419 0.32190 Eigenvalues --- 0.32744 0.33784 0.34207 0.34415 0.34446 Eigenvalues --- 0.34460 0.34604 0.34860 0.35226 0.35340 Eigenvalues --- 0.35358 0.35379 0.35467 0.35522 0.35556 Eigenvalues --- 0.35837 0.35914 0.36028 0.36068 0.36517 Eigenvalues --- 0.37199 0.41178 0.41805 0.42326 0.42801 Eigenvalues --- 0.43806 0.44812 0.45040 0.45438 0.45956 Eigenvalues --- 0.46508 0.46672 0.46996 0.47469 0.47638 Eigenvalues --- 0.48973 0.49439 0.49772 0.50357 0.52431 Eigenvalues --- 0.52890 0.53822 0.55175 0.57191 0.60774 Eigenvalues --- 0.63449 0.67100 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.01804264D-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= 1.38613923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00000 -0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 -0.00000 0.00000 -0.00000 -0.00000 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 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3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-1.140477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645130 2.625602 2 9 0 -3.560384 -0.997030 1.758463 3 9 0 -6.956536 -0.901355 -1.468949 4 8 0 -0.770052 0.266339 -1.211780 5 7 0 -2.127421 1.985369 0.758447 6 7 0 1.553466 -1.072887 0.258503 7 7 0 -1.847162 2.694289 -0.356562 8 7 0 -3.715138 3.485894 0.629598 9 7 0 8.604806 0.948082 -1.738065 10 6 0 -1.495740 -0.219741 -0.106952 11 6 0 -0.874990 -1.587784 0.300827 12 6 0 -1.371153 0.792302 1.060044 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802826 -2.540055 -0.894126 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419118 -0.217997 -1.772634 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960552 0.168007 20 6 0 -4.754759 -0.376487 -2.130783 21 6 0 -3.248282 2.459369 1.322256 22 6 0 2.407036 -1.242423 2.403199 23 6 0 -5.662748 -0.745291 -1.148044 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827858 3.582712 -0.387811 26 6 0 5.135989 -0.650106 1.222208 27 6 0 3.975507 -0.100880 -0.826456 28 6 0 6.337636 -0.258585 0.653768 29 6 0 5.172017 0.291825 -1.406251 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619461 -1.257424 32 1 0 -1.535685 -2.012695 1.063684 33 1 0 -0.318987 1.059883 1.182467 34 1 0 -1.749381 0.384424 1.996084 35 1 0 -0.130767 -2.138342 -1.653806 36 1 0 -1.793454 -2.675384 -1.336233 37 1 0 -0.427949 -3.516438 -0.576270 38 1 0 -0.979132 1.217326 -1.286368 39 1 0 -2.686996 0.064213 -2.521122 40 1 0 -5.989052 -1.246860 0.931379 41 1 0 -5.092927 -0.218758 -3.149162 42 1 0 -3.672769 2.036710 2.221843 43 1 0 3.089896 -1.218570 3.241062 44 1 0 -2.894434 4.325753 -1.170338 45 1 0 5.135243 -1.030729 2.238689 46 1 0 3.048584 -0.045166 -1.387247 47 1 0 7.260728 -0.322546 1.220862 48 1 0 5.194291 0.658938 -2.427386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550894 4.266661 6.300971 0.000000 5 N 4.998579 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058429 4.811632 7 N 5.874072 4.586317 6.346004 2.790432 1.350688 8 N 7.092961 4.625461 5.844529 4.736005 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067485 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594499 2.912426 6.360879 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952462 4.125685 6.394052 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985433 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249444 9.941113 4.299883 5.628186 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563871 21 C 5.881044 3.497767 5.730309 4.168015 1.341226 22 C 1.713114 6.007162 10.138359 5.043642 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616409 11.075405 5.078022 6.588550 25 C 7.018625 5.110491 6.190452 3.988963 2.087109 26 C 4.704941 8.719795 12.390908 6.453331 7.740667 27 C 4.966003 8.017140 10.980124 4.775317 6.641542 28 C 6.079131 9.986814 13.477911 7.367159 8.758052 29 C 6.285010 9.377173 12.187264 5.945304 7.799731 30 C 6.760639 10.285031 13.388224 7.151853 8.786920 31 C 8.185520 11.670911 14.634949 8.375267 10.025283 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249177 3.881922 7.411715 2.562341 2.075271 34 H 3.285813 2.290111 6.385463 3.356103 2.058564 35 H 4.398232 4.970758 6.939411 2.527164 5.177893 36 H 4.823028 3.939043 5.460971 3.117142 5.120726 37 H 3.893266 4.648714 7.089286 3.851014 5.910969 38 H 5.148863 4.564781 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330216 3.841814 40 H 6.966790 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377900 42 H 5.774120 3.070981 5.747808 4.832158 2.128911 43 H 2.450278 6.817141 11.100253 6.077167 6.606739 44 H 7.961938 6.111741 6.626651 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961367 8.002140 46 H 4.890286 7.381056 10.042020 3.835336 5.959707 47 H 6.784024 10.855432 14.481046 8.411774 9.678721 48 H 7.108609 9.844180 12.288031 6.099607 8.094221 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686506 12.799506 0.000000 10 C 3.187330 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362115 1.549720 13 C 4.629039 3.311612 4.122956 11.725942 1.531752 14 C 3.005536 5.364511 6.864063 10.068906 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286417 12.850323 2.570504 17 C 5.439020 3.599683 4.424608 12.080384 2.544383 18 C 1.375573 5.977272 7.784101 6.859462 4.378855 19 C 6.829909 5.038111 4.734646 14.139405 3.860907 20 C 6.781398 4.586028 4.859888 13.430811 3.839489 21 C 6.055178 2.199263 1.323437 12.334717 3.505947 22 C 2.314529 6.419672 7.936225 7.769217 4.751672 23 C 7.359309 5.197678 4.985592 14.379802 4.327128 24 C 2.448262 6.698676 8.664250 5.391958 5.478790 25 C 6.425599 1.323645 1.353426 11.809753 4.038820 26 C 3.733891 7.902018 9.787754 4.832195 6.777293 27 C 2.826343 6.475897 8.609940 4.833400 5.519633 28 C 4.869046 8.759631 10.727534 3.509554 7.870322 29 C 4.210434 7.492833 9.660656 3.510672 6.812404 30 C 5.062384 8.579478 10.672155 2.592225 7.888490 31 C 6.457100 9.711889 11.821857 1.163351 9.204208 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984710 2.715734 4.210112 9.390212 2.164436 34 H 4.006463 3.298482 3.917984 11.021378 2.202750 35 H 2.762021 5.289913 7.049375 9.265168 2.817257 36 H 4.038942 5.458575 6.746756 11.018838 2.762237 37 H 3.254811 6.374604 7.828946 10.142601 3.496949 38 H 3.747767 1.949214 4.037704 9.598353 1.929525 39 H 5.196232 3.508268 4.763614 11.353377 2.707017 40 H 7.574470 5.860606 5.259346 14.997479 4.724718 41 H 7.517730 5.178750 5.468252 13.819573 4.711136 42 H 6.390448 3.226984 2.153410 12.946228 3.905676 43 H 3.358199 7.254510 8.675265 7.739529 5.764973 44 H 7.139378 2.102542 2.149113 11.998479 4.873258 45 H 4.092926 8.328569 10.065699 5.636323 7.080230 46 H 2.449506 5.703968 7.892021 5.655193 4.724459 47 H 5.836264 9.723333 11.632860 3.489454 8.857165 48 H 4.844463 7.616627 9.834366 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606759 4.887931 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801591 2.524179 3.399573 5.990563 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511376 6.978105 5.317743 3.577391 25 C 5.569734 3.464775 4.004746 6.468801 6.134983 26 C 6.153052 6.667063 8.284594 6.581816 4.721999 27 C 5.197016 5.739637 6.963625 5.365317 4.113421 28 C 7.342569 7.790690 9.377595 7.654233 5.969711 29 C 6.558455 7.010432 8.228380 6.631784 5.498997 30 C 7.519751 7.943273 9.356033 7.678965 6.297372 31 C 8.893008 9.264979 10.649476 8.982338 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164054 5.049725 3.426894 5.648164 6.477662 41 H 5.618510 5.708876 3.426470 5.373879 7.003763 42 H 4.965362 2.862824 3.707336 6.236394 5.560431 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419688 4.447501 4.797091 7.182648 6.979107 45 H 6.339442 6.858996 8.567869 6.881370 4.849454 46 H 4.541332 5.121002 6.101643 4.615301 3.704765 47 H 8.284757 8.705062 10.370766 8.626205 6.868523 48 H 7.023324 7.435389 8.466953 6.967772 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429733 4.095830 6.828483 4.139494 4.715404 22 C 6.643320 7.240932 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227314 9.083150 25 C 4.593752 4.088118 7.273505 5.190211 4.735626 26 C 9.101695 9.074450 2.508411 10.468750 10.447216 27 C 8.044982 7.455833 2.477827 9.343361 8.831465 28 C 10.286772 10.054020 3.777593 11.643890 11.437170 29 C 9.360569 8.614043 3.757830 10.638854 9.975594 30 C 10.406321 9.851858 4.267277 11.724804 11.227262 31 C 11.745572 11.060551 5.696125 13.047266 12.423225 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599309 5.447252 5.719865 34 H 2.911257 4.165834 4.695161 4.192881 5.161620 35 H 4.560453 3.809868 4.072293 5.582875 4.971211 36 H 3.376472 2.978587 5.339538 4.162210 3.832175 37 H 4.562154 4.610650 4.326326 5.529885 5.567503 38 H 3.982752 2.872305 4.854440 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335991 4.593897 7.095304 3.970983 5.093091 43 H 7.561440 8.276809 2.219177 8.915177 9.544865 44 H 5.474724 4.613428 7.991496 5.950033 5.147264 45 H 9.242327 9.483055 2.740983 10.614336 10.832011 46 H 7.264327 6.481479 2.664157 8.516893 7.845686 47 H 11.229207 11.091936 4.655977 12.595952 12.474308 48 H 9.686976 8.682656 4.627605 10.907024 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711886 8.830621 0.000000 24 C 7.844012 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229356 7.989405 0.000000 26 C 8.942865 3.031957 11.056214 1.403336 9.161428 27 C 7.959583 3.767478 9.665125 1.403399 7.749002 28 C 9.986189 4.413396 12.144654 2.424900 9.992334 29 C 9.112871 4.950853 10.887350 2.425464 8.710060 30 C 10.065829 5.213671 12.071546 2.799734 9.789907 31 C 11.299296 6.618850 13.330884 4.228608 10.873277 32 H 4.795748 4.234698 4.850845 5.688860 5.923270 33 H 3.249442 3.771207 6.102926 4.611370 3.889071 34 H 2.646911 4.481984 5.145506 5.960044 4.132204 35 H 6.301967 4.868511 5.727058 4.860586 6.450387 36 H 5.962364 5.803520 4.328060 6.373982 6.413522 37 H 6.875242 4.699523 5.950571 5.373739 7.496199 38 H 3.673776 5.579373 5.080084 5.528071 3.133726 39 H 4.563263 7.204540 3.375758 7.307361 4.117122 40 H 4.626093 8.524116 2.163803 9.959941 5.920994 41 H 5.528893 9.387548 2.146254 9.745196 5.216011 42 H 1.080780 6.910110 4.801633 8.229442 3.148697 43 H 7.575061 1.081149 9.802909 2.946121 8.440429 44 H 3.133947 8.478227 5.777503 8.570712 1.081153 45 H 9.127109 2.741348 11.320249 2.164144 9.570440 46 H 7.298262 4.026473 8.742694 2.147549 6.978033 47 H 10.871459 5.079608 13.145594 3.409910 10.937021 48 H 9.411610 5.892242 11.021972 3.410703 8.778564 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131958 8.076764 7.510303 8.385450 33 H 5.716852 4.881170 6.806505 6.119027 6.982094 34 H 7.005531 6.401297 8.222842 7.712990 8.537692 35 H 6.182639 4.658031 7.120297 5.838365 6.975630 36 H 7.659279 6.337891 8.712959 7.571461 8.677671 37 H 6.512126 5.578446 7.609188 6.822855 7.747776 38 H 6.868403 5.147585 7.712168 6.221540 7.433786 39 H 8.701831 6.876634 9.572257 7.940958 9.237192 40 H 11.144829 10.183108 12.369357 11.506585 12.538436 41 H 11.132190 9.361910 12.046645 10.424371 11.727796 42 H 9.263501 8.506323 10.389198 9.717917 10.598520 43 H 2.930089 4.310248 4.261863 5.311689 5.293933 44 H 9.745314 8.179818 10.467790 9.021965 10.139109 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295786 3.306841 0.000000 34 H 9.899870 2.580933 1.778833 0.000000 35 H 8.215286 3.061753 4.278844 4.722918 0.000000 36 H 9.952634 2.503039 4.740266 4.524236 1.775893 37 H 9.054267 2.485512 4.903849 4.855916 1.774415 38 H 8.597636 4.033055 2.560415 3.472967 3.480696 39 H 10.376850 4.299989 4.507260 4.624588 3.483933 40 H 13.887846 4.520673 6.126479 4.665779 6.465092 41 H 12.858144 5.798298 6.571791 6.165767 5.526656 42 H 11.880070 4.722937 3.644495 2.545669 6.708016 43 H 6.628311 5.173742 4.587989 5.247682 5.931137 44 H 11.127797 6.856601 4.778549 5.183768 7.046710 45 H 4.583595 6.844426 5.935898 7.032749 6.641474 46 H 4.599187 5.558215 4.377796 5.886591 3.815850 47 H 2.672600 8.958693 7.704846 9.070989 8.136033 48 H 2.673289 8.038518 6.602122 8.237538 6.064606 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115730 4.659056 2.402309 0.000000 40 H 4.978532 6.192725 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738739 2.502602 4.302423 42 H 6.196415 7.013967 4.498290 5.230508 4.220462 43 H 6.849894 5.676923 6.556539 8.259587 9.368177 44 H 7.089118 8.242356 3.652966 4.475307 6.711772 45 H 7.968174 6.712067 7.407116 9.221828 11.202933 46 H 5.510534 4.979327 4.222152 5.847608 9.407388 47 H 9.698082 8.517416 8.749440 10.635282 13.285135 48 H 7.819009 7.243616 6.302767 7.904249 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430398 7.574252 0.000000 44 H 5.422333 4.165623 9.274275 0.000000 45 H 11.588947 9.326871 2.285493 10.236654 0.000000 46 H 8.331788 7.907991 4.774916 7.380478 4.298010 47 H 13.104224 11.229844 4.720159 11.421551 2.460728 48 H 10.349791 10.106351 6.331257 8.969569 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570792061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027824973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1607 756. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 2 cycles NFock= 2 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 0.000000869 -0.000001430 -0.000001028 2 9 0.000000606 -0.000000855 0.000000793 3 9 -0.000000510 0.000000917 0.000001963 4 8 -0.000000400 0.000000609 0.000000379 5 7 0.000000157 -0.000000417 0.000001977 6 7 0.000000115 -0.000000189 -0.000001042 7 7 0.000000098 0.000000293 0.000001811 8 7 0.000000408 -0.000000419 0.000003197 9 7 -0.000000604 0.000000679 -0.000002440 10 6 0.000000014 0.000000054 0.000000441 11 6 0.000000033 -0.000000160 -0.000000560 12 6 0.000000466 -0.000000619 0.000000888 13 6 -0.000000104 0.000000318 0.000000845 14 6 -0.000000358 0.000000470 -0.000001022 15 6 0.000000377 -0.000000451 -0.000000927 16 6 0.000000078 -0.000000178 0.000000953 17 6 -0.000000665 0.000000998 0.000001021 18 6 0.000000242 -0.000000643 -0.000001481 19 6 0.000000008 0.000000034 0.000001299 20 6 -0.000000754 0.000001192 0.000001516 21 6 0.000000410 -0.000000446 0.000002419 22 6 0.000000832 -0.000001324 -0.000001405 23 6 -0.000000362 0.000000723 0.000001606 24 6 0.000000232 -0.000000368 -0.000001606 25 6 -0.000000132 0.000000273 0.000002960 26 6 0.000000390 -0.000000790 -0.000002084 27 6 -0.000000331 0.000000324 -0.000001392 28 6 0.000000206 -0.000000544 -0.000002230 29 6 -0.000000494 0.000000616 -0.000001628 30 6 -0.000000240 0.000000185 -0.000002067 31 6 -0.000000277 0.000000508 -0.000002345 32 1 0.000000316 -0.000000539 -0.000000466 33 1 0.000000462 -0.000000597 0.000000692 34 1 0.000000684 -0.000001024 0.000000833 35 1 -0.000000612 0.000000856 -0.000001035 36 1 -0.000000516 0.000000728 -0.000000744 37 1 -0.000000271 0.000000296 -0.000001655 38 1 -0.000000399 0.000000716 0.000001007 39 1 -0.000000839 0.000001355 0.000001005 40 1 0.000000324 -0.000000356 0.000001452 41 1 -0.000001080 0.000001745 0.000001673 42 1 0.000000857 -0.000001067 0.000002301 43 1 0.000001108 -0.000001775 -0.000001692 44 1 -0.000000276 0.000000648 0.000003273 45 1 0.000000763 -0.000001324 -0.000002317 46 1 -0.000000468 0.000000659 -0.000001045 47 1 0.000000455 -0.000000841 -0.000002659 48 1 -0.000000816 0.000001160 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001112 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 0.000000038 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= 1.27D-11 DEPred=-1.14D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00270 0.00341 0.00380 0.00587 Eigenvalues --- 0.00733 0.01012 0.01265 0.01454 0.01519 Eigenvalues --- 0.01816 0.01908 0.01918 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02214 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02272 0.02407 Eigenvalues --- 0.02469 0.02511 0.02550 0.02791 0.04045 Eigenvalues --- 0.04862 0.05093 0.05215 0.05591 0.05648 Eigenvalues --- 0.05689 0.05788 0.06133 0.06643 0.06904 Eigenvalues --- 0.07809 0.08028 0.08448 0.09176 0.12637 Eigenvalues --- 0.14080 0.15139 0.15564 0.15952 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16014 Eigenvalues --- 0.16060 0.16082 0.16262 0.16472 0.17175 Eigenvalues --- 0.17458 0.19824 0.20802 0.21777 0.22095 Eigenvalues --- 0.22619 0.22745 0.23157 0.23854 0.24008 Eigenvalues --- 0.24486 0.24729 0.24929 0.24986 0.25064 Eigenvalues --- 0.25244 0.25637 0.25875 0.26574 0.27394 Eigenvalues --- 0.28397 0.28812 0.29801 0.31411 0.32179 Eigenvalues --- 0.32732 0.33754 0.34214 0.34427 0.34445 Eigenvalues --- 0.34460 0.34604 0.34864 0.35227 0.35339 Eigenvalues --- 0.35357 0.35376 0.35467 0.35521 0.35556 Eigenvalues --- 0.35834 0.35911 0.36027 0.36060 0.36551 Eigenvalues --- 0.37246 0.41183 0.41841 0.42324 0.42793 Eigenvalues --- 0.43751 0.44797 0.45019 0.45433 0.45903 Eigenvalues --- 0.46508 0.46608 0.47009 0.47461 0.47630 Eigenvalues --- 0.48964 0.49445 0.49789 0.50270 0.52406 Eigenvalues --- 0.52949 0.53819 0.55134 0.57224 0.60770 Eigenvalues --- 0.63394 0.67107 1.26611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.88338686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64229746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000317 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.096069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645146 2.625604 2 9 0 -3.560378 -0.997006 1.758476 3 9 0 -6.956545 -0.901353 -1.468921 4 8 0 -0.770054 0.266313 -1.211798 5 7 0 -2.127403 1.985372 0.758418 6 7 0 1.553461 -1.072891 0.258506 7 7 0 -1.847143 2.694280 -0.356600 8 7 0 -3.715112 3.485906 0.629558 9 7 0 8.604792 0.948134 -1.738042 10 6 0 -1.495738 -0.219751 -0.106959 11 6 0 -0.874994 -1.587792 0.300833 12 6 0 -1.371141 0.792304 1.060025 13 6 0 -2.971509 -0.418704 -0.465822 14 6 0 -0.802834 -2.540076 -0.894111 15 6 0 0.486433 -1.413603 0.912340 16 6 0 -3.933700 -0.792069 0.472940 17 6 0 -3.419124 -0.218018 -1.772632 18 6 0 2.652039 -0.969281 1.079842 19 6 0 -5.274921 -0.960539 0.168027 20 6 0 -4.754769 -0.376506 -2.130773 21 6 0 -3.248260 2.459384 1.322226 22 6 0 2.407036 -1.242438 2.403200 23 6 0 -5.662754 -0.745292 -1.148024 24 6 0 3.938452 -0.572860 0.494680 25 6 0 -2.827834 3.582707 -0.387855 26 6 0 5.135995 -0.650181 1.222185 27 6 0 3.975488 -0.100793 -0.826421 28 6 0 6.337640 -0.258646 0.653751 29 6 0 5.171995 0.291925 -1.406211 30 6 0 6.360791 0.216254 -0.666387 31 6 0 7.597631 0.619502 -1.257404 32 1 0 -1.535690 -2.012693 1.063695 33 1 0 -0.318972 1.059881 1.182440 34 1 0 -1.749367 0.384439 1.996071 35 1 0 -0.130773 -2.138373 -1.653794 36 1 0 -1.793463 -2.675404 -1.336217 37 1 0 -0.427963 -3.516458 -0.576245 38 1 0 -0.979126 1.217302 -1.286392 39 1 0 -2.687004 0.064179 -2.521127 40 1 0 -5.989051 -1.246834 0.931406 41 1 0 -5.092941 -0.218787 -3.149152 42 1 0 -3.672746 2.036738 2.221818 43 1 0 3.089898 -1.218582 3.241062 44 1 0 -2.894408 4.325740 -1.170389 45 1 0 5.135257 -1.030878 2.238639 46 1 0 3.048556 -0.045024 -1.387192 47 1 0 7.260741 -0.322667 1.220823 48 1 0 5.194259 0.659106 -2.427322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998595 3.456604 6.051019 2.946067 0.000000 6 N 2.562270 5.329824 8.685254 3.058428 4.811616 7 N 5.874089 4.586318 6.346009 2.790431 1.350689 8 N 7.092976 4.625461 5.844531 4.736004 2.188384 9 N 9.346483 12.806271 15.673169 9.414327 11.067438 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370910 2.395155 3.813846 12 C 3.594514 2.912426 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826810 14 C 3.952455 4.125691 6.394058 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985438 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249435 9.941111 4.299887 5.628176 19 C 6.549092 2.338913 2.347543 4.868563 4.351301 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881058 3.497766 5.730309 4.168014 1.341226 22 C 1.713114 6.007157 10.138358 5.043653 5.803896 23 C 7.500753 3.595982 1.342097 4.996591 4.856929 24 C 3.976586 7.616399 11.075405 5.078022 6.588529 25 C 7.018641 5.110492 6.190457 3.988961 2.087109 26 C 4.704941 8.719793 12.390910 6.453344 7.740683 27 C 4.966000 8.017117 10.980120 4.775296 6.641467 28 C 6.079131 9.986809 13.477914 7.367168 8.758055 29 C 6.285007 9.377149 12.187261 5.945284 7.799654 30 C 6.760636 10.285016 13.388224 7.151848 8.786882 31 C 8.185518 11.670895 14.634950 8.375260 10.025240 32 H 2.798282 2.369325 6.085629 3.310277 4.053128 33 H 3.249197 3.881921 7.411715 2.562342 2.075271 34 H 3.285824 2.290110 6.385462 3.356103 2.058564 35 H 4.398226 4.970764 6.939421 2.527164 5.177893 36 H 4.823022 3.939052 5.460978 3.117137 5.120727 37 H 3.893253 4.648718 7.089289 3.851013 5.910969 38 H 5.148876 4.564782 6.344411 0.976553 2.467736 39 H 6.424231 4.494874 4.502041 2.330214 3.841816 40 H 6.966786 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600402 4.761934 5.377902 42 H 5.774133 3.070979 5.747805 4.832157 2.128911 43 H 2.450280 6.817135 11.100252 6.077179 6.606745 44 H 7.961955 6.111742 6.626657 4.581872 3.128245 45 H 4.438191 8.708948 12.648101 6.961388 8.002191 46 H 4.890282 7.381024 10.042013 3.835294 5.959590 47 H 6.784025 10.855433 14.481050 8.411790 9.678745 48 H 7.108605 9.844150 12.288027 6.099575 8.094113 6 7 8 9 10 6 N 0.000000 7 N 5.112146 0.000000 8 N 6.976974 2.255768 0.000000 9 N 7.602105 10.686456 12.799447 0.000000 10 C 3.187323 2.945739 4.381776 10.297820 0.000000 11 C 2.482803 4.439981 5.823808 10.022688 1.556649 12 C 3.560152 2.418866 3.596525 10.362079 1.549720 13 C 4.629036 3.311615 4.122957 11.725934 1.531752 14 C 3.005543 5.364510 6.864064 10.068925 2.546298 15 C 1.296971 4.891880 6.460506 8.860591 2.528489 16 C 5.498526 4.146865 4.286418 12.850313 2.570504 17 C 5.439020 3.599688 4.424610 12.080384 2.544383 18 C 1.375573 5.977264 7.784090 6.859462 4.378852 19 C 6.829906 5.038114 4.734647 14.139398 3.860908 20 C 6.781399 4.586033 4.859890 13.430814 3.839489 21 C 6.055162 2.199263 1.323437 12.334664 3.505947 22 C 2.314530 6.419679 7.936229 7.769213 4.751677 23 C 7.359308 5.197682 4.985594 14.379801 4.327128 24 C 2.448262 6.698656 8.664226 5.391957 5.478784 25 C 6.425584 1.323645 1.353426 11.809696 4.038820 26 C 3.733886 7.902037 9.787773 4.832195 6.777298 27 C 2.826349 6.475816 8.609855 4.833400 5.519609 28 C 4.869043 8.759637 10.727538 3.509554 7.870324 29 C 4.210439 7.492749 9.660566 3.510671 6.812381 30 C 5.062385 8.579438 10.672109 2.592225 7.888479 31 C 6.457101 9.711843 11.821804 1.163351 9.204196 32 H 3.327824 4.926442 5.930678 10.929117 2.141651 33 H 2.984690 2.715733 4.210111 9.390169 2.164436 34 H 4.006447 3.298482 3.917985 11.021341 2.202750 35 H 2.762026 5.289912 7.049376 9.265188 2.817258 36 H 4.038947 5.458574 6.746758 11.018856 2.762236 37 H 3.254822 6.374604 7.828946 10.142633 3.496949 38 H 3.747758 1.949213 4.037703 9.598329 1.929526 39 H 5.196232 3.508272 4.763616 11.353381 2.707016 40 H 7.574466 5.860609 5.259347 14.997469 4.724718 41 H 7.517731 5.178756 5.468255 13.819581 4.711136 42 H 6.390433 3.226984 2.153410 12.946177 3.905676 43 H 3.358199 7.254518 8.675270 7.739521 5.764978 44 H 7.139363 2.102542 2.149113 11.998419 4.873259 45 H 4.092915 8.328624 10.065759 5.636324 7.080244 46 H 2.449518 5.703839 7.891892 5.655193 4.724419 47 H 5.836260 9.723362 11.632891 3.489454 8.857173 48 H 4.844470 7.616506 9.834236 3.491472 7.135302 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837535 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391987 5.858029 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860312 5.826875 20 C 4.736304 4.795440 2.440053 4.672061 6.148683 21 C 4.801591 2.524180 3.399573 5.990564 5.395922 22 C 3.912919 4.496544 6.151306 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186959 6.519528 24 C 4.923101 5.511357 6.978101 5.317750 3.577390 25 C 5.569734 3.464775 4.004748 6.468801 6.134981 26 C 6.153047 6.667073 8.284598 6.581801 4.721995 27 C 5.197022 5.739576 6.963610 5.365355 4.113425 28 C 7.342565 7.790690 9.377597 7.654225 5.969708 29 C 6.558461 7.010373 8.228365 6.631822 5.499000 30 C 7.519753 7.943242 9.356026 7.678980 6.297372 31 C 8.893010 9.264945 10.649469 8.982356 7.707817 32 H 1.094997 2.809822 2.634729 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863492 4.219225 3.066958 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165375 4.704507 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705446 3.781911 3.728800 39 H 3.738428 3.884110 2.130352 3.602696 4.903391 40 H 5.164054 5.049725 3.426894 5.648170 6.477659 41 H 5.618509 5.708877 3.426470 5.373882 7.003765 42 H 4.965362 2.862825 3.707335 6.236395 5.560428 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797094 7.182649 6.979106 45 H 6.339430 6.859033 8.567878 6.881332 4.849445 46 H 4.541344 5.120909 6.101619 4.615368 3.704772 47 H 8.284751 8.705078 10.370773 8.626186 6.868519 48 H 7.023333 7.435308 8.466932 6.967828 6.132952 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429733 4.095830 6.828472 4.139493 4.715405 22 C 6.643318 7.240936 1.373287 8.005494 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707175 1.467794 9.227309 9.083151 25 C 4.593754 4.088122 7.273496 5.190214 4.735631 26 C 9.101696 9.074456 2.508410 10.468751 10.447221 27 C 8.044965 7.455826 2.477827 9.343348 8.831462 28 C 10.286771 10.054026 3.777593 11.643889 11.437176 29 C 9.360553 8.614038 3.757829 10.638842 9.975592 30 C 10.406312 9.851858 4.267276 11.724798 11.227264 31 C 11.745562 11.060551 5.696124 13.047259 12.423227 32 H 2.754880 3.848758 4.315790 3.986364 4.821224 33 H 4.123028 4.469499 3.599296 5.447252 5.719866 34 H 2.911256 4.165833 4.695148 4.192880 5.161619 35 H 4.560459 3.809875 4.072294 5.582884 4.971220 36 H 3.376480 2.978587 5.339540 4.162219 3.832177 37 H 4.562157 4.610650 4.326331 5.529889 5.567504 38 H 3.982754 2.872310 4.854438 5.031121 4.184337 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.335988 4.593896 7.095292 3.970980 5.093090 43 H 7.561438 8.276813 2.219176 8.915174 9.544868 44 H 5.474727 4.613433 7.991488 5.950037 5.147271 45 H 9.242333 9.483063 2.740981 10.614339 10.832016 46 H 7.264301 6.481465 2.664157 8.516874 7.845679 47 H 11.229211 11.091945 4.655976 12.595955 12.474316 48 H 9.686954 8.682646 4.627605 10.907008 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711886 8.830620 0.000000 24 C 7.843989 2.536931 9.742247 0.000000 25 C 2.088776 7.646952 5.229360 7.989383 0.000000 26 C 8.942881 3.031960 11.056216 1.403335 9.161449 27 C 7.959505 3.767472 9.665118 1.403399 7.748917 28 C 9.986191 4.413396 12.144656 2.424899 9.992340 29 C 9.112790 4.950847 10.887345 2.425463 8.709970 30 C 10.065787 5.213667 12.071544 2.799733 9.789863 31 C 11.299248 6.618846 13.330883 4.228607 10.873225 32 H 4.795749 4.234697 4.850841 5.688860 5.923271 33 H 3.249442 3.771213 6.102927 4.611347 3.889070 34 H 2.646912 4.481983 5.145505 5.960024 4.132204 35 H 6.301967 4.868508 5.727067 4.860592 6.450388 36 H 5.962366 5.803518 4.328067 6.373988 6.413522 37 H 6.875242 4.699519 5.950574 5.373753 7.496200 38 H 3.673775 5.579382 5.080088 5.528063 3.133725 39 H 4.563264 7.204546 3.375758 7.307364 4.117125 40 H 4.626092 8.524111 2.163803 9.959934 5.920997 41 H 5.528894 9.387551 2.146254 9.745201 5.216016 42 H 1.080780 6.910111 4.801631 8.229419 3.148696 43 H 7.575065 1.081149 9.802908 2.946118 8.440437 44 H 3.133947 8.478235 5.777509 8.570690 1.081153 45 H 9.127163 2.741356 11.320252 2.164143 9.570500 46 H 7.298144 4.026465 8.742683 2.147550 6.977899 47 H 10.871485 5.079611 13.145599 3.409910 10.937053 48 H 9.411495 5.892235 11.021963 3.410703 8.778431 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811236 6.131964 8.076761 7.510309 8.385452 33 H 5.716866 4.881094 6.806505 6.118954 6.982056 34 H 7.005537 6.401240 8.222838 7.712934 8.537660 35 H 6.182621 4.658074 7.120288 5.838407 6.975646 36 H 7.659264 6.337925 8.712951 7.571496 8.677684 37 H 6.512105 5.578506 7.609179 6.822914 7.747802 38 H 6.868417 5.147538 7.712175 6.221493 7.433767 39 H 8.701839 6.876630 9.572265 7.940955 9.237195 40 H 11.144827 10.183093 12.369354 11.506571 12.538427 41 H 11.132197 9.361912 12.046652 10.424375 11.727803 42 H 9.263515 8.506250 10.389199 9.717840 10.598479 43 H 2.930094 4.310236 4.261863 5.311676 5.293926 44 H 9.745336 8.179730 10.467798 9.021871 10.139064 45 H 1.085408 3.406570 2.133996 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295745 3.306843 0.000000 34 H 9.899835 2.580935 1.778833 0.000000 35 H 8.215304 3.061753 4.278839 4.722917 0.000000 36 H 9.952650 2.503040 4.740264 4.524238 1.775893 37 H 9.054297 2.485512 4.903848 4.855915 1.774415 38 H 8.597614 4.033056 2.560413 3.472966 3.480696 39 H 10.376854 4.299984 4.507261 4.624587 3.483938 40 H 13.887837 4.520670 6.126478 4.665777 6.465100 41 H 12.858151 5.798293 6.571792 6.165767 5.526665 42 H 11.880023 4.722939 3.644497 2.545671 6.708017 43 H 6.628303 5.173742 4.587997 5.247682 5.931134 44 H 11.127743 6.856602 4.778547 5.183768 7.046710 45 H 4.583597 6.844414 5.935946 7.032781 6.641435 46 H 4.599187 5.558227 4.377679 5.886508 3.815929 47 H 2.672600 8.958687 7.704866 9.071001 8.136011 48 H 2.673289 8.038528 6.602024 8.237463 6.064668 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115725 4.659055 2.402313 0.000000 40 H 4.978543 6.192730 6.007490 4.954014 0.000000 41 H 4.495359 6.265501 4.738744 2.502602 4.302423 42 H 6.196418 7.013968 4.498289 5.230507 4.220458 43 H 6.849892 5.676919 6.556549 8.259594 9.368171 44 H 7.089119 8.242356 3.652965 4.475312 6.711776 45 H 7.968138 6.712011 7.407148 9.221838 11.202934 46 H 5.510594 4.979424 4.222068 5.847596 9.407369 47 H 9.698063 8.517389 8.749460 10.635293 13.285135 48 H 7.819061 7.243700 6.302697 7.904242 11.831318 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430402 7.574254 0.000000 44 H 5.422341 4.165623 9.274284 0.000000 45 H 11.588953 9.326922 2.285514 10.236716 0.000000 46 H 8.331787 7.907882 4.774901 7.380340 4.298009 47 H 13.104233 11.229867 4.720165 11.421587 2.460730 48 H 10.349793 10.106243 6.331242 8.969428 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629286 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0575839897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0032872647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3023 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2393 720. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000911 -0.000001379 -0.000001206 2 9 0.000000595 -0.000000842 0.000000656 3 9 -0.000000532 0.000000913 0.000001951 4 8 -0.000000331 0.000000628 0.000000530 5 7 0.000000568 -0.000000414 0.000001569 6 7 -0.000000011 -0.000000169 -0.000001038 7 7 -0.000000311 0.000000142 0.000002424 8 7 0.000000177 -0.000000012 0.000002989 9 7 -0.000000556 0.000000686 -0.000002458 10 6 -0.000000125 0.000000109 0.000000444 11 6 0.000000123 -0.000000119 -0.000000469 12 6 0.000000371 -0.000000461 0.000000965 13 6 -0.000000225 0.000000279 0.000000836 14 6 -0.000000355 0.000000475 -0.000001012 15 6 0.000000154 -0.000000549 -0.000000845 16 6 0.000000262 -0.000000159 0.000000996 17 6 -0.000000531 0.000000972 0.000001171 18 6 0.000000569 -0.000000641 -0.000001290 19 6 0.000000087 0.000000007 0.000001398 20 6 -0.000000729 0.000001230 0.000001411 21 6 0.000000719 -0.000000742 0.000002366 22 6 0.000000808 -0.000001322 -0.000001563 23 6 -0.000000459 0.000000709 0.000001585 24 6 0.000000062 -0.000000374 -0.000001663 25 6 0.000000065 0.000000214 0.000002800 26 6 0.000000413 -0.000000730 -0.000002115 27 6 -0.000000201 0.000000285 -0.000001389 28 6 0.000000240 -0.000000499 -0.000002288 29 6 -0.000000539 0.000000571 -0.000001646 30 6 -0.000000224 0.000000176 -0.000002030 31 6 -0.000000412 0.000000463 -0.000002279 32 1 0.000000345 -0.000000524 -0.000000509 33 1 0.000000409 -0.000000653 0.000000694 34 1 0.000000725 -0.000000986 0.000000798 35 1 -0.000000612 0.000000840 -0.000001062 36 1 -0.000000508 0.000000718 -0.000000758 37 1 -0.000000271 0.000000290 -0.000001677 38 1 -0.000000452 0.000000677 0.000000946 39 1 -0.000000888 0.000001377 0.000000960 40 1 0.000000279 -0.000000364 0.000001447 41 1 -0.000001080 0.000001752 0.000001659 42 1 0.000000781 -0.000001143 0.000002459 43 1 0.000001079 -0.000001790 -0.000001654 44 1 -0.000000322 0.000000682 0.000003300 45 1 0.000000790 -0.000001267 -0.000002251 46 1 -0.000000458 0.000000631 -0.000001074 47 1 0.000000407 -0.000000807 -0.000002641 48 1 -0.000000806 0.000001116 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001111 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 0.000000048 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= 4.55D-12 DEPred=-2.10D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00244 0.00355 0.00375 0.00594 Eigenvalues --- 0.00730 0.01015 0.01293 0.01460 0.01519 Eigenvalues --- 0.01815 0.01908 0.01922 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02239 0.02244 0.02258 0.02272 0.02409 Eigenvalues --- 0.02475 0.02510 0.02557 0.02793 0.04045 Eigenvalues --- 0.04861 0.05091 0.05218 0.05611 0.05648 Eigenvalues --- 0.05689 0.05792 0.06163 0.06656 0.06928 Eigenvalues --- 0.07849 0.08031 0.08454 0.09177 0.12648 Eigenvalues --- 0.14278 0.15161 0.15529 0.15964 0.15995 Eigenvalues --- 0.16000 0.16005 0.16007 0.16008 0.16013 Eigenvalues --- 0.16055 0.16085 0.16268 0.16476 0.17181 Eigenvalues --- 0.17472 0.19833 0.20744 0.21814 0.22100 Eigenvalues --- 0.22636 0.22751 0.23179 0.23863 0.24048 Eigenvalues --- 0.24511 0.24713 0.24925 0.24985 0.25064 Eigenvalues --- 0.25235 0.25642 0.25876 0.26606 0.27403 Eigenvalues --- 0.28398 0.28817 0.29796 0.31416 0.32223 Eigenvalues --- 0.32736 0.33771 0.34213 0.34403 0.34449 Eigenvalues --- 0.34457 0.34601 0.34857 0.35211 0.35340 Eigenvalues --- 0.35358 0.35386 0.35467 0.35515 0.35555 Eigenvalues --- 0.35837 0.35914 0.36028 0.36089 0.36478 Eigenvalues --- 0.37241 0.41310 0.41853 0.42330 0.42800 Eigenvalues --- 0.43677 0.44811 0.45016 0.45440 0.46018 Eigenvalues --- 0.46521 0.46720 0.47133 0.47475 0.47665 Eigenvalues --- 0.48987 0.49468 0.49789 0.50466 0.52459 Eigenvalues --- 0.52904 0.53868 0.55210 0.57225 0.60792 Eigenvalues --- 0.63449 0.67099 1.26692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.92488308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46618 0.53382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 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0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12002 -0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01094 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.080010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645141 2.625602 2 9 0 -3.560381 -0.997019 1.758469 3 9 0 -6.956541 -0.901354 -1.468934 4 8 0 -0.770053 0.266326 -1.211789 5 7 0 -2.127412 1.985370 0.758432 6 7 0 1.553463 -1.072888 0.258504 7 7 0 -1.847152 2.694284 -0.356581 8 7 0 -3.715123 3.485902 0.629580 9 7 0 8.604798 0.948109 -1.738053 10 6 0 -1.495739 -0.219746 -0.106956 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371147 0.792302 1.060035 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802830 -2.540065 -0.894119 15 6 0 0.486434 -1.413600 0.912338 16 6 0 -3.933701 -0.792074 0.472934 17 6 0 -3.419121 -0.218007 -1.772633 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274920 -0.960545 0.168017 20 6 0 -4.754764 -0.376496 -2.130778 21 6 0 -3.248269 2.459378 1.322242 22 6 0 2.407036 -1.242433 2.403199 23 6 0 -5.662751 -0.745292 -1.148034 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827845 3.582710 -0.387833 26 6 0 5.135991 -0.650140 1.222198 27 6 0 3.975497 -0.100839 -0.826439 28 6 0 6.337637 -0.258612 0.653761 29 6 0 5.172006 0.291873 -1.406232 30 6 0 6.360796 0.216241 -0.666394 31 6 0 7.597636 0.619482 -1.257414 32 1 0 -1.535688 -2.012694 1.063689 33 1 0 -0.318980 1.059881 1.182453 34 1 0 -1.749375 0.384431 1.996077 35 1 0 -0.130770 -2.138358 -1.653800 36 1 0 -1.793459 -2.675394 -1.336226 37 1 0 -0.427956 -3.516448 -0.576258 38 1 0 -0.979129 1.217314 -1.286381 39 1 0 -2.687000 0.064197 -2.521125 40 1 0 -5.989051 -1.246848 0.931393 41 1 0 -5.092935 -0.218772 -3.149157 42 1 0 -3.672755 2.036726 2.221832 43 1 0 3.089897 -1.218580 3.241062 44 1 0 -2.894420 4.325747 -1.170364 45 1 0 5.135249 -1.030798 2.238666 46 1 0 3.048571 -0.045100 -1.387221 47 1 0 7.260733 -0.322600 1.220845 48 1 0 5.194275 0.659018 -2.427356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998589 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811623 7 N 5.874082 4.586317 6.346006 2.790431 1.350688 8 N 7.092970 4.625464 5.844533 4.736005 2.188384 9 N 9.346484 12.806279 15.673169 9.414330 11.067461 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594508 2.912426 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249439 9.941112 4.299885 5.628181 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881053 3.497769 5.730311 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043648 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616403 11.075405 5.078022 6.588539 25 C 7.018635 5.110492 6.190455 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453337 7.740673 27 C 4.966001 8.017128 10.980122 4.775306 6.641505 28 C 6.079131 9.986810 13.477912 7.367163 8.758051 29 C 6.285009 9.377161 12.187262 5.945294 7.799692 30 C 6.760638 10.285023 13.388224 7.151850 8.786900 31 C 8.185519 11.670903 14.634950 8.375263 10.025260 32 H 2.798283 2.369324 6.085631 3.310276 4.053127 33 H 3.249188 3.881921 7.411715 2.562342 2.075271 34 H 3.285820 2.290110 6.385462 3.356103 2.058564 35 H 4.398228 4.970761 6.939416 2.527164 5.177893 36 H 4.823025 3.939047 5.460975 3.117139 5.120727 37 H 3.893258 4.648715 7.089288 3.851014 5.910969 38 H 5.148871 4.564782 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841815 40 H 6.966788 2.577772 2.610933 5.841307 5.038790 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774128 3.070984 5.747810 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077174 6.606743 44 H 7.961948 6.111743 6.626655 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961377 8.002163 46 H 4.890284 7.381040 10.042017 3.835316 5.959650 47 H 6.784024 10.855431 14.481048 8.411781 9.678730 48 H 7.108607 9.844165 12.288029 6.099591 8.094168 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602105 10.686480 12.799474 0.000000 10 C 3.187326 2.945738 4.381777 10.297826 0.000000 11 C 2.482803 4.439981 5.823809 10.022687 1.556649 12 C 3.560159 2.418867 3.596525 10.362097 1.549720 13 C 4.629037 3.311613 4.122958 11.725938 1.531752 14 C 3.005540 5.364510 6.864065 10.068916 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498528 4.146863 4.286420 12.850318 2.570504 17 C 5.439020 3.599685 4.424611 12.080384 2.544383 18 C 1.375573 5.977268 7.784095 6.859462 4.378854 19 C 6.829907 5.038112 4.734649 14.139401 3.860908 20 C 6.781399 4.586030 4.859891 13.430813 3.839489 21 C 6.055170 2.199263 1.323437 12.334689 3.505948 22 C 2.314530 6.419676 7.936227 7.769215 4.751675 23 C 7.359309 5.197680 4.985595 14.379802 4.327128 24 C 2.448262 6.698665 8.664237 5.391958 5.478787 25 C 6.425590 1.323645 1.353426 11.809723 4.038820 26 C 3.733889 7.902025 9.787761 4.832195 6.777295 27 C 2.826346 6.475857 8.609898 4.833400 5.519622 28 C 4.869044 8.759632 10.727533 3.509554 7.870323 29 C 4.210436 7.492792 9.660611 3.510672 6.812393 30 C 5.062384 8.579457 10.672130 2.592225 7.888485 31 C 6.457101 9.711866 11.821829 1.163351 9.204202 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984699 2.715734 4.210111 9.390190 2.164436 34 H 4.006455 3.298482 3.917984 11.021359 2.202750 35 H 2.762024 5.289912 7.049376 9.265178 2.817258 36 H 4.038945 5.458574 6.746758 11.018847 2.762237 37 H 3.254817 6.374603 7.828947 10.142618 3.496949 38 H 3.747762 1.949213 4.037704 9.598341 1.929526 39 H 5.196232 3.508269 4.763616 11.353379 2.707017 40 H 7.574468 5.860608 5.259349 14.997474 4.724718 41 H 7.517731 5.178752 5.468255 13.819577 4.711136 42 H 6.390439 3.226984 2.153410 12.946200 3.905677 43 H 3.358199 7.254515 8.675269 7.739526 5.764976 44 H 7.139369 2.102542 2.149113 11.998448 4.873259 45 H 4.092921 8.328594 10.065725 5.636324 7.080237 46 H 2.449511 5.703906 7.891959 5.655194 4.724440 47 H 5.836262 9.723345 11.632871 3.489454 8.857168 48 H 4.844466 7.616568 9.834302 3.491472 7.135318 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485194 17 C 3.556423 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391992 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395923 22 C 3.912919 4.496543 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511366 6.978103 5.317747 3.577390 25 C 5.569734 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667067 8.284596 6.581809 4.721998 27 C 5.197019 5.739607 6.963618 5.365335 4.113423 28 C 7.342567 7.790689 9.377595 7.654230 5.969710 29 C 6.558458 7.010403 8.228372 6.631802 5.498998 30 C 7.519752 7.943257 9.356029 7.678973 6.297372 31 C 8.893009 9.264961 10.649473 8.982348 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164054 5.049725 3.426894 5.648167 6.477660 41 H 5.618509 5.708876 3.426470 5.373881 7.003764 42 H 4.965363 2.862825 3.707338 6.236396 5.560430 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797093 7.182649 6.979106 45 H 6.339436 6.859013 8.567873 6.881353 4.849450 46 H 4.541337 5.120957 6.101631 4.615332 3.704768 47 H 8.284754 8.705068 10.370769 8.626197 6.868521 48 H 7.023328 7.435349 8.466942 6.967799 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429735 4.095832 6.828477 4.139496 4.715406 22 C 6.643319 7.240935 1.373287 8.005495 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875237 7.707175 1.467795 9.227312 9.083151 25 C 4.593754 4.088120 7.273501 5.190213 4.735629 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044973 7.455830 2.477827 9.343354 8.831464 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360561 8.614041 3.757829 10.638848 9.975593 30 C 10.406316 9.851858 4.267277 11.724801 11.227263 31 C 11.745566 11.060551 5.696124 13.047263 12.423226 32 H 2.754881 3.848759 4.315791 3.986365 4.821226 33 H 4.123029 4.469498 3.599302 5.447252 5.719866 34 H 2.911256 4.165833 4.695155 4.192880 5.161619 35 H 4.560456 3.809872 4.072294 5.582880 4.971216 36 H 3.376476 2.978587 5.339539 4.162214 3.832177 37 H 4.562155 4.610650 4.326329 5.529887 5.567504 38 H 3.982753 2.872307 4.854440 5.031120 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335993 4.593899 7.095298 3.970985 5.093093 43 H 7.561439 8.276812 2.219177 8.915176 9.544867 44 H 5.474726 4.613430 7.991492 5.950036 5.147268 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264314 6.481472 2.664157 8.516884 7.845683 47 H 11.229208 11.091940 4.655977 12.595953 12.474312 48 H 9.686965 8.682651 4.627605 10.907016 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.843999 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229359 7.989393 0.000000 26 C 8.942870 3.031958 11.056215 1.403336 9.161436 27 C 7.959544 3.767476 9.665122 1.403399 7.748960 28 C 9.986187 4.413396 12.144655 2.424900 9.992334 29 C 9.112831 4.950850 10.887348 2.425464 8.710015 30 C 10.065806 5.213669 12.071545 2.799734 9.789884 31 C 11.299270 6.618848 13.330883 4.228608 10.873250 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771211 6.102927 4.611358 3.889071 34 H 2.646912 4.481984 5.145505 5.960034 4.132204 35 H 6.301968 4.868509 5.727063 4.860589 6.450388 36 H 5.962366 5.803519 4.328064 6.373985 6.413522 37 H 6.875243 4.699520 5.950573 5.373747 7.496200 38 H 3.673776 5.579379 5.080086 5.528067 3.133726 39 H 4.563265 7.204544 3.375758 7.307363 4.117124 40 H 4.626095 8.524113 2.163803 9.959937 5.920996 41 H 5.528896 9.387550 2.146254 9.745199 5.216014 42 H 1.080780 6.910111 4.801635 8.229429 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440434 44 H 3.133947 8.478232 5.777507 8.570700 1.081153 45 H 9.127132 2.741352 11.320250 2.164144 9.570466 46 H 7.298205 4.026470 8.742689 2.147550 6.977969 47 H 10.871468 5.079609 13.145596 3.409910 10.937034 48 H 9.411553 5.892239 11.021968 3.410703 8.778499 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076763 7.510306 8.385451 33 H 5.716857 4.881132 6.806503 6.118991 6.982074 34 H 7.005533 6.401269 8.222839 7.712962 8.537676 35 H 6.182631 4.658051 7.120293 5.838385 6.975638 36 H 7.659273 6.337907 8.712956 7.571477 8.677678 37 H 6.512117 5.578475 7.609185 6.822884 7.747790 38 H 6.868409 5.147563 7.712171 6.221517 7.433776 39 H 8.701835 6.876632 9.572261 7.940957 9.237194 40 H 11.144828 10.183100 12.369355 11.506578 12.538431 41 H 11.132194 9.361911 12.046649 10.424373 11.727800 42 H 9.263505 8.506286 10.389195 9.717878 10.598498 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745322 8.179775 10.467792 9.021918 10.139085 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295765 3.306842 0.000000 34 H 9.899852 2.580934 1.778833 0.000000 35 H 8.215295 3.061753 4.278842 4.722918 0.000000 36 H 9.952642 2.503040 4.740265 4.524237 1.775893 37 H 9.054282 2.485512 4.903848 4.855915 1.774415 38 H 8.597625 4.033056 2.560415 3.472967 3.480696 39 H 10.376852 4.299987 4.507261 4.624587 3.483936 40 H 13.887841 4.520671 6.126478 4.665777 6.465096 41 H 12.858148 5.798296 6.571792 6.165767 5.526661 42 H 11.880045 4.722939 3.644495 2.545670 6.708018 43 H 6.628308 5.173742 4.587994 5.247684 5.931135 44 H 11.127769 6.856601 4.778548 5.183768 7.046710 45 H 4.583596 6.844421 5.935919 7.032764 6.641456 46 H 4.599187 5.558220 4.377740 5.886551 3.815888 47 H 2.672600 8.958691 7.704854 9.070993 8.136023 48 H 2.673289 8.038522 6.602075 8.237501 6.064636 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115728 4.659056 2.402310 0.000000 40 H 4.978537 6.192727 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196419 7.013969 4.498290 5.230509 4.220464 43 H 6.849893 5.676920 6.556546 8.259591 9.368173 44 H 7.089119 8.242356 3.652965 4.475309 6.711775 45 H 7.968158 6.712042 7.407131 9.221833 11.202933 46 H 5.510562 4.979373 4.222112 5.847603 9.407379 47 H 9.698074 8.517405 8.749449 10.635288 13.285134 48 H 7.819034 7.243657 6.302733 7.904246 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430400 7.574253 0.000000 44 H 5.422337 4.165623 9.274281 0.000000 45 H 11.588950 9.326892 2.285503 10.236682 0.000000 46 H 8.331788 7.907938 4.774910 7.380412 4.298010 47 H 13.104228 11.229851 4.720162 11.421565 2.460729 48 H 10.349792 10.106297 6.331250 8.969500 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572598602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029631533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 817. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2255 2131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 817. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3360 2488. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000876 -0.000001397 -0.000001082 2 9 0.000000593 -0.000000848 0.000000722 3 9 -0.000000509 0.000000915 0.000001960 4 8 -0.000000391 0.000000632 0.000000455 5 7 0.000000382 -0.000000344 0.000001738 6 7 0.000000101 -0.000000173 -0.000001052 7 7 -0.000000120 0.000000220 0.000002109 8 7 0.000000294 -0.000000220 0.000003100 9 7 -0.000000557 0.000000701 -0.000002459 10 6 -0.000000024 0.000000097 0.000000387 11 6 0.000000084 -0.000000162 -0.000000488 12 6 0.000000397 -0.000000526 0.000000918 13 6 -0.000000162 0.000000295 0.000000860 14 6 -0.000000365 0.000000470 -0.000001007 15 6 0.000000288 -0.000000507 -0.000000885 16 6 0.000000150 -0.000000172 0.000000995 17 6 -0.000000613 0.000000985 0.000001071 18 6 0.000000362 -0.000000642 -0.000001392 19 6 0.000000057 0.000000024 0.000001343 20 6 -0.000000743 0.000001210 0.000001467 21 6 0.000000517 -0.000000649 0.000002448 22 6 0.000000808 -0.000001325 -0.000001510 23 6 -0.000000404 0.000000720 0.000001594 24 6 0.000000127 -0.000000371 -0.000001646 25 6 0.000000013 0.000000240 0.000002852 26 6 0.000000447 -0.000000768 -0.000002108 27 6 -0.000000234 0.000000339 -0.000001412 28 6 0.000000238 -0.000000495 -0.000002363 29 6 -0.000000455 0.000000599 -0.000001587 30 6 -0.000000217 0.000000179 -0.000002050 31 6 -0.000000479 0.000000435 -0.000002246 32 1 0.000000332 -0.000000531 -0.000000496 33 1 0.000000444 -0.000000630 0.000000687 34 1 0.000000704 -0.000001015 0.000000844 35 1 -0.000000605 0.000000856 -0.000001055 36 1 -0.000000520 0.000000722 -0.000000758 37 1 -0.000000271 0.000000295 -0.000001665 38 1 -0.000000426 0.000000665 0.000000998 39 1 -0.000000858 0.000001368 0.000000979 40 1 0.000000301 -0.000000358 0.000001445 41 1 -0.000001075 0.000001747 0.000001676 42 1 0.000000821 -0.000001102 0.000002378 43 1 0.000001101 -0.000001781 -0.000001663 44 1 -0.000000300 0.000000664 0.000003291 45 1 0.000000764 -0.000001305 -0.000002270 46 1 -0.000000468 0.000000639 -0.000001054 47 1 0.000000409 -0.000000824 -0.000002653 48 1 -0.000000816 0.000001127 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000012 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= 2.96D-11 DEPred=-2.08D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00170 0.00261 0.00350 0.00374 0.00587 Eigenvalues --- 0.00734 0.01011 0.01250 0.01448 0.01519 Eigenvalues --- 0.01815 0.01909 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02272 0.02407 Eigenvalues --- 0.02463 0.02510 0.02555 0.02791 0.04046 Eigenvalues --- 0.04861 0.05113 0.05216 0.05592 0.05648 Eigenvalues --- 0.05689 0.05788 0.06140 0.06644 0.06930 Eigenvalues --- 0.07818 0.08032 0.08450 0.09178 0.12639 Eigenvalues --- 0.14157 0.15112 0.15561 0.15958 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16014 Eigenvalues --- 0.16058 0.16079 0.16254 0.16471 0.17169 Eigenvalues --- 0.17449 0.19869 0.20760 0.21750 0.22097 Eigenvalues --- 0.22611 0.22741 0.23200 0.23860 0.24006 Eigenvalues --- 0.24501 0.24724 0.24931 0.24986 0.25063 Eigenvalues --- 0.25239 0.25647 0.25876 0.26602 0.27396 Eigenvalues --- 0.28408 0.28844 0.29798 0.31421 0.32156 Eigenvalues --- 0.32733 0.33715 0.34208 0.34418 0.34443 Eigenvalues --- 0.34458 0.34599 0.34860 0.35220 0.35339 Eigenvalues --- 0.35360 0.35375 0.35467 0.35517 0.35555 Eigenvalues --- 0.35844 0.35916 0.36024 0.36063 0.36511 Eigenvalues --- 0.37223 0.41203 0.41790 0.42328 0.42791 Eigenvalues --- 0.43788 0.44806 0.44943 0.45445 0.45904 Eigenvalues --- 0.46497 0.46576 0.47038 0.47467 0.47637 Eigenvalues --- 0.48987 0.49452 0.49768 0.50283 0.52453 Eigenvalues --- 0.52904 0.53824 0.55195 0.57236 0.60748 Eigenvalues --- 0.63353 0.67078 1.26620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.31542093D-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= 1.69795417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 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0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96345 0.00000 0.00000 0.00001 0.00001 -2.96345 D90 0.18048 0.00000 0.00000 0.00001 0.00001 0.18049 D91 0.19368 0.00000 0.00000 0.00001 0.00001 0.19368 D92 -2.94558 0.00000 0.00000 0.00001 0.00001 -2.94557 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02390 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.867446D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645143 2.625603 2 9 0 -3.560380 -0.997016 1.758471 3 9 0 -6.956542 -0.901354 -1.468931 4 8 0 -0.770053 0.266322 -1.211791 5 7 0 -2.127409 1.985371 0.758428 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847150 2.694283 -0.356586 8 7 0 -3.715120 3.485903 0.629574 9 7 0 8.604796 0.948117 -1.738051 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874993 -1.587789 0.300830 12 6 0 -1.371145 0.792303 1.060033 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802832 -2.540068 -0.894117 15 6 0 0.486434 -1.413601 0.912339 16 6 0 -3.933701 -0.792073 0.472936 17 6 0 -3.419122 -0.218010 -1.772633 18 6 0 2.652041 -0.969279 1.079841 19 6 0 -5.274921 -0.960543 0.168019 20 6 0 -4.754765 -0.376498 -2.130777 21 6 0 -3.248266 2.459380 1.322238 22 6 0 2.407036 -1.242435 2.403199 23 6 0 -5.662752 -0.745292 -1.148032 24 6 0 3.938454 -0.572861 0.494679 25 6 0 -2.827842 3.582709 -0.387838 26 6 0 5.135992 -0.650150 1.222194 27 6 0 3.975495 -0.100828 -0.826435 28 6 0 6.337638 -0.258620 0.653758 29 6 0 5.172003 0.291886 -1.406227 30 6 0 6.360794 0.216245 -0.666393 31 6 0 7.597634 0.619488 -1.257412 32 1 0 -1.535688 -2.012694 1.063691 33 1 0 -0.318978 1.059881 1.182450 34 1 0 -1.749373 0.384433 1.996076 35 1 0 -0.130771 -2.138362 -1.653798 36 1 0 -1.793460 -2.675397 -1.336223 37 1 0 -0.427958 -3.516451 -0.576254 38 1 0 -0.979129 1.217310 -1.286384 39 1 0 -2.687001 0.064192 -2.521125 40 1 0 -5.989051 -1.246844 0.931396 41 1 0 -5.092936 -0.218776 -3.149156 42 1 0 -3.672752 2.036729 2.221829 43 1 0 3.089898 -1.218582 3.241061 44 1 0 -2.894417 4.325745 -1.170370 45 1 0 5.135251 -1.030817 2.238660 46 1 0 3.048567 -0.045082 -1.387214 47 1 0 7.260735 -0.322616 1.220839 48 1 0 5.194271 0.659040 -2.427347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550903 4.266662 6.300970 0.000000 5 N 4.998591 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811621 7 N 5.874085 4.586317 6.346006 2.790431 1.350688 8 N 7.092972 4.625463 5.844533 4.736005 2.188384 9 N 9.346484 12.806276 15.673168 9.414329 11.067454 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594511 2.912426 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826810 14 C 3.952457 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249438 9.941112 4.299885 5.628180 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881055 3.497769 5.730311 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043649 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616402 11.075405 5.078021 6.588536 25 C 7.018637 5.110492 6.190455 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453338 7.740675 27 C 4.966001 8.017125 10.980121 4.775303 6.641495 28 C 6.079131 9.986810 13.477912 7.367164 8.758052 29 C 6.285008 9.377158 12.187261 5.945291 7.799682 30 C 6.760637 10.285021 13.388223 7.151849 8.786895 31 C 8.185519 11.670900 14.634949 8.375261 10.025254 32 H 2.798283 2.369324 6.085631 3.310276 4.053127 33 H 3.249191 3.881921 7.411715 2.562342 2.075272 34 H 3.285822 2.290110 6.385462 3.356103 2.058564 35 H 4.398228 4.970761 6.939417 2.527164 5.177893 36 H 4.823024 3.939048 5.460975 3.117139 5.120727 37 H 3.893257 4.648716 7.089288 3.851014 5.910969 38 H 5.148873 4.564782 6.344409 0.976553 2.467736 39 H 6.424230 4.494874 4.502041 2.330215 3.841815 40 H 6.966788 2.577772 2.610933 5.841307 5.038790 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774130 3.070983 5.747810 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077175 6.606745 44 H 7.961950 6.111743 6.626655 4.581872 3.128245 45 H 4.438191 8.708945 12.648100 6.961379 8.002169 46 H 4.890283 7.381036 10.042015 3.835310 5.959635 47 H 6.784024 10.855431 14.481048 8.411783 9.678733 48 H 7.108607 9.844161 12.288028 6.099587 8.094153 6 7 8 9 10 6 N 0.000000 7 N 5.112151 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686473 12.799466 0.000000 10 C 3.187325 2.945738 4.381777 10.297824 0.000000 11 C 2.482803 4.439981 5.823809 10.022687 1.556649 12 C 3.560157 2.418867 3.596525 10.362092 1.549720 13 C 4.629037 3.311613 4.122958 11.725936 1.531752 14 C 3.005541 5.364510 6.864065 10.068918 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146863 4.286420 12.850316 2.570504 17 C 5.439020 3.599685 4.424611 12.080383 2.544383 18 C 1.375573 5.977267 7.784094 6.859462 4.378853 19 C 6.829907 5.038113 4.734649 14.139399 3.860908 20 C 6.781399 4.586030 4.859892 13.430812 3.839489 21 C 6.055168 2.199263 1.323437 12.334682 3.505948 22 C 2.314530 6.419678 7.936229 7.769215 4.751676 23 C 7.359308 5.197680 4.985595 14.379801 4.327128 24 C 2.448262 6.698663 8.664234 5.391957 5.478786 25 C 6.425588 1.323645 1.353426 11.809715 4.038820 26 C 3.733888 7.902028 9.787763 4.832195 6.777296 27 C 2.826347 6.475847 8.609887 4.833400 5.519618 28 C 4.869044 8.759633 10.727533 3.509554 7.870323 29 C 4.210436 7.492781 9.660600 3.510671 6.812389 30 C 5.062384 8.579452 10.672124 2.592225 7.888483 31 C 6.457101 9.711859 11.821821 1.163351 9.204200 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984697 2.715734 4.210111 9.390184 2.164436 34 H 4.006453 3.298482 3.917984 11.021355 2.202750 35 H 2.762024 5.289912 7.049376 9.265181 2.817258 36 H 4.038945 5.458574 6.746759 11.018849 2.762237 37 H 3.254819 6.374603 7.828947 10.142622 3.496949 38 H 3.747761 1.949213 4.037704 9.598338 1.929526 39 H 5.196232 3.508269 4.763616 11.353378 2.707017 40 H 7.574467 5.860608 5.259349 14.997472 4.724718 41 H 7.517731 5.178753 5.468256 13.819577 4.711136 42 H 6.390438 3.226984 2.153410 12.946193 3.905677 43 H 3.358199 7.254517 8.675270 7.739524 5.764977 44 H 7.139368 2.102542 2.149113 11.998439 4.873259 45 H 4.092920 8.328601 10.065733 5.636324 7.080238 46 H 2.449513 5.703889 7.891942 5.655193 4.724434 47 H 5.836262 9.723349 11.632876 3.489454 8.857169 48 H 4.844467 7.616552 9.834285 3.491472 7.135314 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485194 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217054 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511364 6.978102 5.317748 3.577390 25 C 5.569734 3.464775 4.004748 6.468801 6.134982 26 C 6.153049 6.667068 8.284596 6.581807 4.721997 27 C 5.197019 5.739599 6.963616 5.365340 4.113423 28 C 7.342567 7.790689 9.377595 7.654229 5.969709 29 C 6.558459 7.010395 8.228370 6.631807 5.498999 30 C 7.519752 7.943253 9.356028 7.678975 6.297372 31 C 8.893009 9.264956 10.649471 8.982350 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863492 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602696 4.903390 40 H 5.164054 5.049725 3.426894 5.648168 6.477660 41 H 5.618509 5.708876 3.426470 5.373881 7.003764 42 H 4.965363 2.862825 3.707338 6.236396 5.560430 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797093 7.182649 6.979106 45 H 6.339435 6.859018 8.567874 6.881348 4.849449 46 H 4.541339 5.120946 6.101628 4.615341 3.704769 47 H 8.284754 8.705071 10.370770 8.626195 6.868520 48 H 7.023329 7.435339 8.466939 6.967806 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429735 4.095832 6.828476 4.139496 4.715407 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707175 1.467794 9.227311 9.083151 25 C 4.593754 4.088121 7.273500 5.190213 4.735630 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044971 7.455828 2.477827 9.343352 8.831463 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360558 8.614039 3.757829 10.638846 9.975592 30 C 10.406315 9.851858 4.267277 11.724800 11.227262 31 C 11.745565 11.060550 5.696124 13.047261 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911256 4.165833 4.695154 4.192879 5.161619 35 H 4.560457 3.809872 4.072294 5.582880 4.971217 36 H 3.376477 2.978587 5.339539 4.162215 3.832177 37 H 4.562156 4.610650 4.326329 5.529887 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335992 4.593899 7.095296 3.970985 5.093093 43 H 7.561440 8.276812 2.219177 8.915176 9.544867 44 H 5.474726 4.613431 7.991491 5.950036 5.147268 45 H 9.242330 9.483060 2.740982 10.614338 10.832014 46 H 7.264311 6.481470 2.664157 8.516881 7.845681 47 H 11.229209 11.091941 4.655976 12.595953 12.474312 48 H 9.686962 8.682649 4.627605 10.907013 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.843997 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229359 7.989390 0.000000 26 C 8.942873 3.031959 11.056215 1.403336 9.161439 27 C 7.959534 3.767475 9.665120 1.403399 7.748949 28 C 9.986188 4.413396 12.144655 2.424900 9.992335 29 C 9.112820 4.950849 10.887346 2.425464 8.710003 30 C 10.065801 5.213669 12.071544 2.799734 9.789878 31 C 11.299264 6.618847 13.330882 4.228607 10.873243 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611355 3.889071 34 H 2.646912 4.481985 5.145505 5.960032 4.132204 35 H 6.301968 4.868509 5.727064 4.860590 6.450388 36 H 5.962366 5.803518 4.328064 6.373985 6.413522 37 H 6.875243 4.699519 5.950573 5.373748 7.496200 38 H 3.673776 5.579380 5.080086 5.528066 3.133726 39 H 4.563265 7.204544 3.375758 7.307363 4.117124 40 H 4.626095 8.524113 2.163803 9.959936 5.920997 41 H 5.528896 9.387550 2.146254 9.745199 5.216015 42 H 1.080780 6.910112 4.801635 8.229427 3.148696 43 H 7.575065 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478233 5.777507 8.570697 1.081153 45 H 9.127139 2.741353 11.320251 2.164144 9.570474 46 H 7.298190 4.026469 8.742687 2.147550 6.977952 47 H 10.871471 5.079610 13.145596 3.409910 10.937038 48 H 9.411538 5.892238 11.021966 3.410703 8.778481 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716859 4.881123 6.806503 6.118982 6.982069 34 H 7.005534 6.401262 8.222839 7.712955 8.537672 35 H 6.182629 4.658057 7.120292 5.838391 6.975640 36 H 7.659271 6.337912 8.712955 7.571482 8.677679 37 H 6.512115 5.578482 7.609184 6.822891 7.747793 38 H 6.868411 5.147557 7.712172 6.221511 7.433774 39 H 8.701835 6.876631 9.572261 7.940956 9.237193 40 H 11.144828 10.183098 12.369354 11.506576 12.538430 41 H 11.132194 9.361911 12.046649 10.424373 11.727800 42 H 9.263507 8.506277 10.389196 9.717868 10.598492 43 H 2.930092 4.310242 4.261863 5.311682 5.293929 44 H 9.745325 8.179764 10.467793 9.021906 10.139079 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295759 3.306842 0.000000 34 H 9.899848 2.580934 1.778833 0.000000 35 H 8.215297 3.061753 4.278841 4.722917 0.000000 36 H 9.952644 2.503040 4.740265 4.524237 1.775893 37 H 9.054286 2.485512 4.903848 4.855915 1.774415 38 H 8.597622 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299986 4.507261 4.624587 3.483936 40 H 13.887840 4.520671 6.126478 4.665777 6.465097 41 H 12.858147 5.798295 6.571792 6.165767 5.526661 42 H 11.880038 4.722939 3.644495 2.545670 6.708018 43 H 6.628307 5.173742 4.587996 5.247685 5.931134 44 H 11.127761 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844419 5.935925 7.032769 6.641451 46 H 4.599187 5.558222 4.377725 5.886541 3.815898 47 H 2.672599 8.958690 7.704856 9.070995 8.136020 48 H 2.673289 8.038523 6.602062 8.237492 6.064644 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659055 2.402310 0.000000 40 H 4.978538 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230509 4.220463 43 H 6.849893 5.676919 6.556547 8.259592 9.368173 44 H 7.089119 8.242356 3.652965 4.475310 6.711775 45 H 7.968153 6.712035 7.407135 9.221834 11.202933 46 H 5.510570 4.979386 4.222101 5.847601 9.407376 47 H 9.698071 8.517401 8.749451 10.635288 13.285134 48 H 7.819041 7.243668 6.302724 7.904244 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422338 4.165623 9.274283 0.000000 45 H 11.588951 9.326899 2.285505 10.236690 0.000000 46 H 8.331787 7.907924 4.774908 7.380394 4.298009 47 H 13.104229 11.229855 4.720162 11.421570 2.460729 48 H 10.349791 10.106284 6.331248 8.969481 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573452838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030485744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3357 2948. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 2 cycles NFock= 2 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 0.000000862 -0.000001430 -0.000000980 2 9 0.000000613 -0.000000858 0.000000770 3 9 -0.000000445 0.000000923 0.000001977 4 8 -0.000000361 0.000000614 0.000000459 5 7 0.000000405 -0.000000419 0.000001807 6 7 0.000000223 -0.000000166 -0.000001010 7 7 -0.000000069 0.000000330 0.000001989 8 7 0.000000384 -0.000000279 0.000003112 9 7 -0.000000599 0.000000675 -0.000002442 10 6 0.000000035 0.000000115 0.000000335 11 6 0.000000040 -0.000000179 -0.000000533 12 6 0.000000398 -0.000000589 0.000000922 13 6 -0.000000099 0.000000307 0.000000917 14 6 -0.000000355 0.000000477 -0.000001022 15 6 0.000000345 -0.000000464 -0.000000935 16 6 0.000000041 -0.000000197 0.000001023 17 6 -0.000000693 0.000000999 0.000000948 18 6 0.000000267 -0.000000651 -0.000001474 19 6 0.000000041 0.000000029 0.000001291 20 6 -0.000000767 0.000001200 0.000001508 21 6 0.000000357 -0.000000526 0.000002444 22 6 0.000000850 -0.000001291 -0.000001552 23 6 -0.000000418 0.000000716 0.000001590 24 6 0.000000104 -0.000000373 -0.000001619 25 6 -0.000000052 0.000000215 0.000002885 26 6 0.000000367 -0.000000762 -0.000002098 27 6 -0.000000268 0.000000293 -0.000001363 28 6 0.000000230 -0.000000526 -0.000002202 29 6 -0.000000599 0.000000580 -0.000001666 30 6 -0.000000307 0.000000153 -0.000002019 31 6 -0.000000188 0.000000537 -0.000002379 32 1 0.000000301 -0.000000542 -0.000000467 33 1 0.000000478 -0.000000622 0.000000684 34 1 0.000000694 -0.000001026 0.000000868 35 1 -0.000000606 0.000000861 -0.000001048 36 1 -0.000000531 0.000000725 -0.000000756 37 1 -0.000000269 0.000000294 -0.000001656 38 1 -0.000000438 0.000000684 0.000001007 39 1 -0.000000840 0.000001375 0.000000982 40 1 0.000000312 -0.000000358 0.000001440 41 1 -0.000001065 0.000001750 0.000001685 42 1 0.000000842 -0.000001113 0.000002365 43 1 0.000001082 -0.000001785 -0.000001665 44 1 -0.000000289 0.000000644 0.000003305 45 1 0.000000773 -0.000001282 -0.000002279 46 1 -0.000000444 0.000000625 -0.000001053 47 1 0.000000447 -0.000000808 -0.000002642 48 1 -0.000000793 0.000001122 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001111 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 0.000000037 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 Trust test= 0.00D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00249 0.00353 0.00380 0.00590 Eigenvalues --- 0.00730 0.01016 0.01289 0.01457 0.01519 Eigenvalues --- 0.01814 0.01908 0.01920 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02212 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02272 0.02410 Eigenvalues --- 0.02474 0.02510 0.02558 0.02794 0.04047 Eigenvalues --- 0.04861 0.05101 0.05219 0.05607 0.05649 Eigenvalues --- 0.05689 0.05795 0.06169 0.06655 0.06912 Eigenvalues --- 0.07843 0.08037 0.08454 0.09179 0.12644 Eigenvalues --- 0.14262 0.15153 0.15555 0.15959 0.15998 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16016 Eigenvalues --- 0.16054 0.16082 0.16261 0.16474 0.17174 Eigenvalues --- 0.17487 0.19873 0.20750 0.21819 0.22098 Eigenvalues --- 0.22631 0.22747 0.23177 0.23881 0.24022 Eigenvalues --- 0.24487 0.24733 0.24931 0.24988 0.25069 Eigenvalues --- 0.25234 0.25645 0.25876 0.26605 0.27397 Eigenvalues --- 0.28416 0.28814 0.29801 0.31422 0.32202 Eigenvalues --- 0.32740 0.33769 0.34208 0.34433 0.34449 Eigenvalues --- 0.34480 0.34608 0.34860 0.35257 0.35339 Eigenvalues --- 0.35361 0.35378 0.35468 0.35521 0.35557 Eigenvalues --- 0.35854 0.35916 0.36033 0.36091 0.36559 Eigenvalues --- 0.37232 0.41301 0.41917 0.42319 0.42800 Eigenvalues --- 0.43731 0.44812 0.45051 0.45438 0.45945 Eigenvalues --- 0.46506 0.46606 0.47038 0.47457 0.47686 Eigenvalues --- 0.48993 0.49467 0.49819 0.50213 0.52454 Eigenvalues --- 0.52896 0.53851 0.55191 0.57251 0.60808 Eigenvalues --- 0.63384 0.67092 1.26666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.17807203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45323091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 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3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.856557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645110 2.625601 2 9 0 -3.560387 -0.997035 1.758458 3 9 0 -6.956529 -0.901361 -1.468964 4 8 0 -0.770050 0.266358 -1.211769 5 7 0 -2.127434 1.985368 0.758466 6 7 0 1.553470 -1.072884 0.258500 7 7 0 -1.847179 2.694299 -0.356538 8 7 0 -3.715168 3.485877 0.629620 9 7 0 8.604820 0.948040 -1.738078 10 6 0 -1.495740 -0.219731 -0.106947 11 6 0 -0.874987 -1.587776 0.300823 12 6 0 -1.371159 0.792304 1.060056 13 6 0 -2.971506 -0.418690 -0.465825 14 6 0 -0.802820 -2.540039 -0.894136 15 6 0 0.486439 -1.413586 0.912334 16 6 0 -3.933701 -0.792080 0.472923 17 6 0 -3.419113 -0.217987 -1.772636 18 6 0 2.652046 -0.969266 1.079838 19 6 0 -5.274918 -0.960557 0.167996 20 6 0 -4.754753 -0.376481 -2.130790 21 6 0 -3.248303 2.459352 1.322273 22 6 0 2.407036 -1.242406 2.403198 23 6 0 -5.662743 -0.745293 -1.148055 24 6 0 3.938462 -0.572861 0.494674 25 6 0 -2.827885 3.582710 -0.387786 26 6 0 5.135988 -0.650072 1.222218 27 6 0 3.975520 -0.100923 -0.826474 28 6 0 6.337637 -0.258562 0.653776 29 6 0 5.172032 0.291771 -1.406272 30 6 0 6.360810 0.216206 -0.666410 31 6 0 7.597655 0.619429 -1.257434 32 1 0 -1.535681 -2.012693 1.063678 33 1 0 -0.318994 1.059890 1.182479 34 1 0 -1.749384 0.384419 1.996094 35 1 0 -0.130762 -2.138319 -1.653813 36 1 0 -1.793447 -2.675368 -1.336244 37 1 0 -0.427940 -3.516423 -0.576286 38 1 0 -0.979139 1.217344 -1.286355 39 1 0 -2.686990 0.064229 -2.521121 40 1 0 -5.989052 -1.246872 0.931364 41 1 0 -5.092918 -0.218748 -3.149169 42 1 0 -3.672788 2.036682 2.221856 43 1 0 3.089894 -1.218551 3.241063 44 1 0 -2.894466 4.325755 -1.170308 45 1 0 5.135237 -1.030660 2.238713 46 1 0 3.048602 -0.045235 -1.387274 47 1 0 7.260724 -0.322496 1.220880 48 1 0 5.194312 0.658851 -2.427419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550883 4.266661 6.300971 0.000000 5 N 4.998564 3.456598 6.051017 2.946068 0.000000 6 N 2.562269 5.329837 8.685254 3.058432 4.811645 7 N 5.874059 4.586309 6.346000 2.790434 1.350688 8 N 7.092946 4.625444 5.844512 4.736004 2.188384 9 N 9.346487 12.806301 15.673171 9.414344 11.067522 10 C 3.817417 2.889067 5.669209 1.408382 2.451620 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594485 2.912425 6.360881 2.408141 1.444407 13 C 4.996162 2.372487 4.137592 2.423249 2.826808 14 C 3.952469 4.125687 6.394046 2.824505 4.996500 15 C 1.749860 4.155267 7.831393 2.985430 4.290559 16 C 5.230958 1.354242 3.594489 3.737268 3.325411 17 C 6.230555 3.618770 3.615595 2.750763 3.595787 18 C 2.537308 6.249449 9.941112 4.299880 5.628194 19 C 6.549093 2.338913 2.347543 4.868564 4.351298 20 C 7.389885 4.115561 2.358247 4.139529 4.563873 21 C 5.881029 3.497751 5.730299 4.168013 1.341226 22 C 1.713114 6.007165 10.138358 5.043633 5.803886 23 C 7.500752 3.595982 1.342096 4.996593 4.856927 24 C 3.976588 7.616417 11.075406 5.078023 6.588567 25 C 7.018611 5.110478 6.190439 3.988962 2.087109 26 C 4.704941 8.719798 12.390907 6.453327 7.740666 27 C 4.966004 8.017156 10.980127 4.775331 6.641588 28 C 6.079131 9.986819 13.477910 7.367158 8.758060 29 C 6.285012 9.377189 12.187267 5.945318 7.799779 30 C 6.760639 10.285042 13.388225 7.151860 8.786950 31 C 8.185521 11.670924 14.634952 8.375275 10.025318 32 H 2.798286 2.369328 6.085633 3.310276 4.053125 33 H 3.249163 3.881922 7.411715 2.562336 2.075272 34 H 3.285796 2.290114 6.385470 3.356102 2.058564 35 H 4.398237 4.970760 6.939404 2.527166 5.177894 36 H 4.823033 3.939043 5.460964 3.117145 5.120725 37 H 3.893278 4.648717 7.089280 3.851014 5.910968 38 H 5.148853 4.564778 6.344403 0.976553 2.467739 39 H 6.424220 4.494875 4.502040 2.330218 3.841818 40 H 6.966791 2.577773 2.610932 5.841307 5.038786 41 H 8.342795 5.199921 2.600403 4.761936 5.377903 42 H 5.774103 3.070963 5.747800 4.832155 2.128911 43 H 2.450277 6.817142 11.100251 6.077157 6.606731 44 H 7.961925 6.111728 6.626635 4.581873 3.128245 45 H 4.438190 8.708941 12.648098 6.961357 8.002121 46 H 4.890287 7.381076 10.042025 3.835361 5.959773 47 H 6.784024 10.855434 14.481044 8.411770 9.678718 48 H 7.108611 9.844200 12.288036 6.099628 8.094286 6 7 8 9 10 6 N 0.000000 7 N 5.112176 0.000000 8 N 6.977003 2.255768 0.000000 9 N 7.602104 10.686549 12.799559 0.000000 10 C 3.187335 2.945738 4.381772 10.297843 0.000000 11 C 2.482803 4.439982 5.823803 10.022685 1.556649 12 C 3.560179 2.418867 3.596525 10.362141 1.549720 13 C 4.629042 3.311609 4.122945 11.725950 1.531752 14 C 3.005531 5.364512 6.864056 10.068894 2.546298 15 C 1.296971 4.891884 6.460508 8.860591 2.528489 16 C 5.498535 4.146857 4.286400 12.850333 2.570504 17 C 5.439021 3.599683 4.424600 12.080388 2.544383 18 C 1.375573 5.977282 7.784112 6.859463 4.378857 19 C 6.829912 5.038105 4.734627 14.139413 3.860907 20 C 6.781398 4.586027 4.859877 13.430814 3.839489 21 C 6.055191 2.199263 1.323437 12.334762 3.505943 22 C 2.314529 6.419667 7.936222 7.769218 4.751668 23 C 7.359310 5.197674 4.985576 14.379807 4.327128 24 C 2.448262 6.698696 8.664272 5.391958 5.478795 25 C 6.425614 1.323645 1.353426 11.809806 4.038817 26 C 3.733893 7.902019 9.787758 4.832195 6.777292 27 C 2.826340 6.475949 8.609995 4.833401 5.519648 28 C 4.869047 8.759642 10.727548 3.509554 7.870324 29 C 4.210431 7.492889 9.660718 3.510672 6.812419 30 C 5.062383 8.579513 10.672196 2.592226 7.888499 31 C 6.457100 9.711930 11.821906 1.163351 9.204218 32 H 3.327824 4.926440 5.930669 10.929114 2.141651 33 H 2.984725 2.715734 4.210114 9.390240 2.164435 34 H 4.006471 3.298482 3.917984 11.021399 2.202752 35 H 2.762016 5.289915 7.049370 9.265155 2.817257 36 H 4.038938 5.458574 6.746745 11.018826 2.762237 37 H 3.254802 6.374605 7.828938 10.142581 3.496949 38 H 3.747776 1.949217 4.037704 9.598377 1.929525 39 H 5.196231 3.508271 4.763611 11.353380 2.707018 40 H 7.574474 5.860600 5.259325 14.997488 4.724718 41 H 7.517728 5.178750 5.468243 13.819573 4.711136 42 H 6.390457 3.226984 2.153410 12.946269 3.905671 43 H 3.358199 7.254503 8.675261 7.739533 5.764968 44 H 7.139393 2.102542 2.149113 11.998537 4.873255 45 H 4.092930 8.328551 10.065681 5.636322 7.080224 46 H 2.449500 5.704045 7.892097 5.655194 4.724481 47 H 5.836266 9.723333 11.632863 3.489454 8.857164 48 H 4.844459 7.616704 9.834449 3.491473 7.135355 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395166 3.837529 4.485197 17 C 3.556421 3.638537 1.395847 3.606754 4.887929 18 C 3.664612 4.392003 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860303 5.826878 20 C 4.736302 4.795442 2.440053 4.672052 6.148681 21 C 4.801587 2.524179 3.399565 5.990557 5.395925 22 C 3.912919 4.496535 6.151302 4.781154 2.437350 23 C 5.072635 5.065338 2.795507 5.186949 6.519528 24 C 4.923101 5.511389 6.978108 5.317738 3.577391 25 C 5.569732 3.464775 4.004737 6.468797 6.134984 26 C 6.153054 6.667061 8.284594 6.581821 4.722001 27 C 5.197013 5.739671 6.963635 5.365296 4.113420 28 C 7.342570 7.790694 9.377596 7.654234 5.969712 29 C 6.558453 7.010467 8.228390 6.631763 5.498996 30 C 7.519751 7.943294 9.356039 7.678954 6.297372 31 C 8.893007 9.265002 10.649484 8.982327 7.707817 32 H 1.094997 2.809820 2.634733 2.155972 2.114427 33 H 2.845449 1.092538 3.455275 4.184005 2.615298 34 H 2.743732 1.088849 2.863497 4.219226 3.066963 35 H 2.162769 4.182370 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690362 1.093214 3.441813 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416606 2.705440 3.781911 3.728799 39 H 3.738428 3.884113 2.130353 3.602692 4.903386 40 H 5.164054 5.049726 3.426894 5.648162 6.477664 41 H 5.618507 5.708878 3.426470 5.373872 7.003761 42 H 4.965355 2.862823 3.707328 6.236385 5.560429 43 H 4.949911 5.357361 7.149921 5.830903 3.498428 44 H 6.419686 4.447501 4.797082 7.182645 6.979109 45 H 6.339447 6.858980 8.567865 6.881387 4.849457 46 H 4.541327 5.121052 6.101658 4.615266 3.704762 47 H 8.284759 8.705059 10.370765 8.626212 6.868524 48 H 7.023320 7.435435 8.466967 6.967743 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616026 6.749814 0.000000 19 C 1.385723 2.785943 7.979241 0.000000 20 C 2.761552 1.391879 8.094454 2.428196 0.000000 21 C 3.429720 4.095825 6.828493 4.139481 4.715398 22 C 6.643320 7.240928 1.373288 8.005497 8.520451 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875245 7.707174 1.467794 9.227318 9.083149 25 C 4.593739 4.088111 7.273517 5.190196 4.735617 26 C 9.101696 9.074448 2.508411 10.468751 10.447213 27 C 8.044993 7.455838 2.477827 9.343369 8.831468 28 C 10.286775 10.054019 3.777594 11.643892 11.437169 29 C 9.360581 8.614049 3.757830 10.638863 9.975597 30 C 10.406329 9.851860 4.267278 11.724810 11.227262 31 C 11.745581 11.060555 5.696125 13.047273 12.423226 32 H 2.754884 3.848761 4.315792 3.986368 4.821228 33 H 4.123029 4.469498 3.599317 5.447253 5.719866 34 H 2.911262 4.165839 4.695164 4.192887 5.161626 35 H 4.560451 3.809862 4.072291 5.582872 4.971204 36 H 3.376469 2.978582 5.339536 4.162205 3.832169 37 H 4.562153 4.610645 4.326323 5.529882 5.567497 38 H 3.982748 2.872302 4.854445 5.031114 4.184329 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646830 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335977 4.593893 7.095312 3.970970 5.093086 43 H 7.561440 8.276804 2.219178 8.915177 9.544861 44 H 5.474711 4.613420 7.991508 5.950018 5.147253 45 H 9.242325 9.483051 2.740985 10.614335 10.832008 46 H 7.264342 6.481487 2.664157 8.516904 7.845692 47 H 11.229208 11.091933 4.655977 12.595952 12.474305 48 H 9.686992 8.682665 4.627605 10.907036 10.007187 21 22 23 24 25 21 C 0.000000 22 C 6.845018 0.000000 23 C 4.711877 8.830620 0.000000 24 C 7.844032 2.536932 9.742249 0.000000 25 C 2.088776 7.646943 5.229343 7.989428 0.000000 26 C 8.942867 3.031956 11.056213 1.403336 9.161432 27 C 7.959632 3.767481 9.665130 1.403399 7.749059 28 C 9.986201 4.413395 12.144654 2.424900 9.992348 29 C 9.112925 4.950855 10.887356 2.425464 8.710124 30 C 10.065865 5.213672 12.071549 2.799734 9.789949 31 C 11.299337 6.618851 13.330888 4.228608 10.873325 32 H 4.795741 4.234699 4.850846 5.688860 5.923265 33 H 3.249445 3.771202 6.102927 4.611386 3.889073 34 H 2.646912 4.481977 5.145513 5.960054 4.132204 35 H 6.301963 4.868513 5.727052 4.860580 6.450385 36 H 5.962355 5.803522 4.328054 6.373977 6.413515 37 H 6.875235 4.699528 5.950567 5.373730 7.496196 38 H 3.673776 5.579368 5.080080 5.528082 3.133726 39 H 4.563263 7.204534 3.375758 7.307360 4.117120 40 H 4.626079 8.524119 2.163803 9.959946 5.920979 41 H 5.528890 9.387543 2.146254 9.745194 5.216004 42 H 1.080780 6.910106 4.801625 8.229460 3.148697 43 H 7.575056 1.081149 9.802907 2.946123 8.440424 44 H 3.133947 8.478225 5.777489 8.570736 1.081153 45 H 9.127091 2.741345 11.320247 2.164145 9.570422 46 H 7.298330 4.026476 8.742701 2.147549 6.978112 47 H 10.871459 5.079607 13.145593 3.409910 10.937023 48 H 9.411682 5.892245 11.021979 3.410703 8.778650 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452175 1.428875 32 H 6.811244 6.131955 8.076765 7.510300 8.385450 33 H 5.716851 4.881212 6.806510 6.119068 6.982118 34 H 7.005526 6.401326 8.222843 7.713019 8.537708 35 H 6.182644 4.658007 7.120298 5.838342 6.975619 36 H 7.659284 6.337872 8.712960 7.571441 8.677661 37 H 6.512133 5.578413 7.609188 6.822822 7.747759 38 H 6.868403 5.147617 7.712173 6.221572 7.433805 39 H 8.701827 6.876637 9.572254 7.940962 9.237193 40 H 11.144832 10.183118 12.369360 11.506596 12.538444 41 H 11.132187 9.361910 12.046641 10.424371 11.727795 42 H 9.263502 8.506367 10.389208 9.717966 10.598552 43 H 2.930086 4.310253 4.261863 5.311694 5.293937 44 H 9.745319 8.179878 10.467807 9.022033 10.139154 45 H 1.085407 3.406571 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295813 3.306842 0.000000 34 H 9.899889 2.580933 1.778833 0.000000 35 H 8.215273 3.061754 4.278846 4.722920 0.000000 36 H 9.952623 2.503039 4.740267 4.524237 1.775893 37 H 9.054248 2.485512 4.903851 4.855916 1.774415 38 H 8.597658 4.033055 2.560414 3.472969 3.480697 39 H 10.376852 4.299988 4.507260 4.624593 3.483927 40 H 13.887855 4.520675 6.126480 4.665785 6.465089 41 H 12.858143 5.798297 6.571791 6.165774 5.526648 42 H 11.880107 4.722928 3.644498 2.545668 6.708010 43 H 6.628315 5.173743 4.587982 5.247673 5.931139 44 H 11.127850 6.856597 4.778550 5.183768 7.046708 45 H 4.583595 6.844431 5.935879 7.032731 6.641491 46 H 4.599187 5.558210 4.377857 5.886633 3.815809 47 H 2.672599 8.958695 7.704842 9.070983 8.136040 48 H 2.673289 8.038514 6.602176 8.237578 6.064572 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818358 0.000000 39 H 3.115726 4.659051 2.402307 0.000000 40 H 4.978528 6.192724 6.007484 4.954014 0.000000 41 H 4.495351 6.265493 4.738736 2.502601 4.302423 42 H 6.196403 7.013958 4.498289 5.230506 4.220447 43 H 6.849896 5.676929 6.556533 8.259581 9.368179 44 H 7.089112 8.242352 3.652966 4.475304 6.711755 45 H 7.968190 6.712091 7.407105 9.221823 11.202933 46 H 5.510503 4.979276 4.222201 5.847615 9.407401 47 H 9.698088 8.517425 8.749439 10.635278 13.285137 48 H 7.818981 7.243571 6.302812 7.904256 11.831349 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430392 7.574246 0.000000 44 H 5.422323 4.165623 9.274271 0.000000 45 H 11.588944 9.326852 2.285484 10.236636 0.000000 46 H 8.331790 7.908051 4.774922 7.380561 4.298010 47 H 13.104220 11.229843 4.720157 11.421555 2.460727 48 H 10.349792 10.106416 6.331264 8.969662 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865571 0.0629281 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570720241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027752662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000874 -0.000001385 -0.000001387 2 9 0.000000504 -0.000000816 0.000000536 3 9 -0.000000935 0.000000871 0.000001852 4 8 -0.000000512 0.000000700 0.000000132 5 7 -0.000000141 -0.000000183 0.000001618 6 7 -0.000000251 -0.000000284 -0.000000995 7 7 0.000000107 -0.000000142 0.000002189 8 7 0.000000159 -0.000000072 0.000002910 9 7 -0.000000612 0.000000680 -0.000002439 10 6 -0.000000231 -0.000000134 0.000000922 11 6 0.000000231 -0.000000010 -0.000000496 12 6 0.000000522 -0.000000345 0.000000819 13 6 -0.000000287 0.000000326 0.000000466 14 6 -0.000000397 0.000000375 -0.000000956 15 6 0.000000169 -0.000000535 -0.000000850 16 6 0.000000568 -0.000000152 0.000001148 17 6 -0.000000406 0.000001009 0.000001413 18 6 0.000000578 -0.000000547 -0.000001233 19 6 -0.000000191 0.000000019 0.000001281 20 6 -0.000000820 0.000001167 0.000001432 21 6 0.000001212 -0.000000949 0.000002524 22 6 0.000000828 -0.000001397 -0.000001244 23 6 0.000000067 0.000000786 0.000001689 24 6 0.000000276 -0.000000388 -0.000001722 25 6 -0.000000115 0.000000280 0.000003140 26 6 0.000000475 -0.000000755 -0.000002152 27 6 -0.000000399 0.000000330 -0.000001323 28 6 0.000000129 -0.000000521 -0.000002354 29 6 -0.000000273 0.000000620 -0.000001507 30 6 -0.000000087 0.000000208 -0.000002113 31 6 -0.000000491 0.000000462 -0.000002270 32 1 0.000000385 -0.000000510 -0.000000510 33 1 0.000000337 -0.000000586 0.000000724 34 1 0.000000653 -0.000001046 0.000000692 35 1 -0.000000613 0.000000857 -0.000001039 36 1 -0.000000489 0.000000715 -0.000000755 37 1 -0.000000271 0.000000301 -0.000001708 38 1 -0.000000275 0.000000760 0.000000980 39 1 -0.000000868 0.000001331 0.000001049 40 1 0.000000341 -0.000000370 0.000001503 41 1 -0.000001116 0.000001747 0.000001657 42 1 0.000000681 -0.000001000 0.000002366 43 1 0.000001176 -0.000001739 -0.000001748 44 1 -0.000000309 0.000000692 0.000003235 45 1 0.000000725 -0.000001354 -0.000002288 46 1 -0.000000493 0.000000667 -0.000001086 47 1 0.000000426 -0.000000836 -0.000002668 48 1 -0.000000840 0.000001153 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000086 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= -8.14D-11 DEPred=-1.86D-11 R= 4.38D+00 Trust test= 4.38D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00268 0.00347 0.00389 0.00589 Eigenvalues --- 0.00733 0.01011 0.01254 0.01453 0.01519 Eigenvalues --- 0.01817 0.01909 0.01918 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02272 0.02409 Eigenvalues --- 0.02466 0.02511 0.02565 0.02790 0.04045 Eigenvalues --- 0.04861 0.05098 0.05212 0.05594 0.05648 Eigenvalues --- 0.05689 0.05791 0.06131 0.06643 0.06938 Eigenvalues --- 0.07823 0.08033 0.08449 0.09180 0.12657 Eigenvalues --- 0.14181 0.15120 0.15532 0.15959 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16014 Eigenvalues --- 0.16059 0.16083 0.16255 0.16477 0.17173 Eigenvalues --- 0.17462 0.19873 0.20787 0.21718 0.22096 Eigenvalues --- 0.22603 0.22742 0.23177 0.23839 0.24041 Eigenvalues --- 0.24488 0.24743 0.24933 0.24987 0.25065 Eigenvalues --- 0.25236 0.25651 0.25877 0.26592 0.27397 Eigenvalues --- 0.28418 0.28809 0.29791 0.31419 0.32191 Eigenvalues --- 0.32729 0.33699 0.34213 0.34407 0.34443 Eigenvalues --- 0.34458 0.34599 0.34861 0.35223 0.35340 Eigenvalues --- 0.35357 0.35379 0.35466 0.35513 0.35555 Eigenvalues --- 0.35850 0.35916 0.36027 0.36066 0.36505 Eigenvalues --- 0.37251 0.41260 0.41852 0.42331 0.42787 Eigenvalues --- 0.43795 0.44777 0.45019 0.45451 0.45945 Eigenvalues --- 0.46518 0.46661 0.47068 0.47479 0.47639 Eigenvalues --- 0.49021 0.49462 0.49789 0.50447 0.52485 Eigenvalues --- 0.52923 0.53844 0.55207 0.57282 0.60751 Eigenvalues --- 0.63383 0.67054 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.00259157D-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: 0.35933 0.64067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 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-0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 -0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00001 0.00000 0.00001 0.02390 D103 0.00832 -0.00000 0.00000 -0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00000 -0.00000 0.00000 -3.12003 D105 3.13262 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 0.00000 -3.13946 D111 3.12422 0.00000 -0.00000 0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.807569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645137 2.625602 2 9 0 -3.560382 -0.997025 1.758466 3 9 0 -6.956539 -0.901354 -1.468941 4 8 0 -0.770052 0.266332 -1.211785 5 7 0 -2.127416 1.985369 0.758439 6 7 0 1.553465 -1.072888 0.258503 7 7 0 -1.847157 2.694286 -0.356572 8 7 0 -3.715129 3.485900 0.629590 9 7 0 8.604802 0.948097 -1.738059 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874991 -1.587787 0.300827 12 6 0 -1.371150 0.792302 1.060039 13 6 0 -2.971508 -0.418699 -0.465824 14 6 0 -0.802829 -2.540061 -0.894123 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792077 0.472931 17 6 0 -3.419120 -0.218002 -1.772634 18 6 0 2.652042 -0.969276 1.079840 19 6 0 -5.274920 -0.960549 0.168012 20 6 0 -4.754762 -0.376491 -2.130780 21 6 0 -3.248274 2.459374 1.322250 22 6 0 2.407036 -1.242429 2.403199 23 6 0 -5.662750 -0.745291 -1.148038 24 6 0 3.938455 -0.572861 0.494677 25 6 0 -2.827851 3.582711 -0.387821 26 6 0 5.135989 -0.650120 1.222204 27 6 0 3.975502 -0.100862 -0.826448 28 6 0 6.337636 -0.258595 0.653766 29 6 0 5.172011 0.291847 -1.406242 30 6 0 6.360798 0.216235 -0.666398 31 6 0 7.597640 0.619473 -1.257418 32 1 0 -1.535687 -2.012695 1.063686 33 1 0 -0.318983 1.059881 1.182460 34 1 0 -1.749378 0.384427 1.996080 35 1 0 -0.130769 -2.138350 -1.653804 36 1 0 -1.793457 -2.675389 -1.336230 37 1 0 -0.427953 -3.516443 -0.576265 38 1 0 -0.979131 1.217320 -1.286375 39 1 0 -2.686998 0.064205 -2.521124 40 1 0 -5.989051 -1.246854 0.931386 41 1 0 -5.092932 -0.218764 -3.149159 42 1 0 -3.672760 2.036719 2.221839 43 1 0 3.089897 -1.218577 3.241061 44 1 0 -2.894427 4.325750 -1.170350 45 1 0 5.135245 -1.030759 2.238680 46 1 0 3.048578 -0.045138 -1.387235 47 1 0 7.260729 -0.322568 1.220855 48 1 0 5.194283 0.658974 -2.427372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550898 4.266662 6.300971 0.000000 5 N 4.998584 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058429 4.811627 7 N 5.874078 4.586317 6.346005 2.790431 1.350688 8 N 7.092966 4.625465 5.844533 4.736006 2.188384 9 N 9.346485 12.806283 15.673169 9.414333 11.067472 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594504 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952460 4.125686 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615595 2.750762 3.595786 18 C 2.537307 6.249441 9.941112 4.299884 5.628183 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881049 3.497770 5.730312 4.168016 1.341226 22 C 1.713114 6.007161 10.138359 5.043645 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616406 11.075405 5.078022 6.588544 25 C 7.018630 5.110493 6.190454 3.988963 2.087109 26 C 4.704941 8.719793 12.390908 6.453334 7.740668 27 C 4.966002 8.017134 10.980123 4.775312 6.641524 28 C 6.079131 9.986811 13.477912 7.367161 8.758050 29 C 6.285009 9.377167 12.187263 5.945300 7.799712 30 C 6.760638 10.285027 13.388224 7.151852 8.786909 31 C 8.185520 11.670907 14.634950 8.375265 10.025271 32 H 2.798283 2.369324 6.085632 3.310276 4.053127 33 H 3.249183 3.881921 7.411715 2.562341 2.075272 34 H 3.285817 2.290111 6.385462 3.356103 2.058564 35 H 4.398230 4.970760 6.939414 2.527164 5.177893 36 H 4.823026 3.939045 5.460973 3.117141 5.120727 37 H 3.893262 4.648715 7.089287 3.851014 5.910969 38 H 5.148868 4.564782 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600402 4.761935 5.377900 42 H 5.774124 3.070985 5.747812 4.832159 2.128911 43 H 2.450278 6.817139 11.100253 6.077171 6.606742 44 H 7.961944 6.111743 6.626653 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961371 8.002149 46 H 4.890285 7.381049 10.042019 3.835327 5.959680 47 H 6.784024 10.855430 14.481046 8.411777 9.678723 48 H 7.108608 9.844173 12.288030 6.099600 8.094195 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602105 10.686492 12.799488 0.000000 10 C 3.187328 2.945738 4.381778 10.297829 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560163 2.418867 3.596525 10.362106 1.549720 13 C 4.629038 3.311612 4.122959 11.725940 1.531752 14 C 3.005538 5.364510 6.864065 10.068912 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498529 4.146863 4.286420 12.850320 2.570504 17 C 5.439021 3.599683 4.424612 12.080384 2.544383 18 C 1.375573 5.977270 7.784097 6.859462 4.378854 19 C 6.829908 5.038112 4.734650 14.139403 3.860908 20 C 6.781399 4.586029 4.859892 13.430812 3.839489 21 C 6.055174 2.199263 1.323437 12.334701 3.505949 22 C 2.314529 6.419674 7.936226 7.769216 4.751674 23 C 7.359309 5.197678 4.985596 14.379802 4.327128 24 C 2.448262 6.698670 8.664242 5.391958 5.478789 25 C 6.425594 1.323645 1.353426 11.809737 4.038820 26 C 3.733890 7.902020 9.787755 4.832195 6.777293 27 C 2.826344 6.475878 8.609919 4.833401 5.519628 28 C 4.869045 8.759630 10.727530 3.509554 7.870322 29 C 4.210434 7.492813 9.660634 3.510672 6.812398 30 C 5.062384 8.579467 10.672141 2.592226 7.888487 31 C 6.457101 9.711877 11.821841 1.163351 9.204205 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984704 2.715735 4.210111 9.390200 2.164436 34 H 4.006459 3.298482 3.917984 11.021368 2.202750 35 H 2.762023 5.289912 7.049376 9.265174 2.817257 36 H 4.038944 5.458574 6.746759 11.018843 2.762237 37 H 3.254815 6.374603 7.828947 10.142610 3.496949 38 H 3.747765 1.949213 4.037705 9.598348 1.929525 39 H 5.196232 3.508268 4.763616 11.353379 2.707017 40 H 7.574469 5.860607 5.259350 14.997476 4.724718 41 H 7.517731 5.178750 5.468256 13.819576 4.711136 42 H 6.390443 3.226984 2.153410 12.946212 3.905678 43 H 3.358199 7.254513 8.675267 7.739528 5.764975 44 H 7.139373 2.102542 2.149113 11.998462 4.873259 45 H 4.092924 8.328579 10.065708 5.636323 7.080233 46 H 2.449508 5.703940 7.891992 5.655194 4.724450 47 H 5.836263 9.723337 11.632862 3.489455 8.857166 48 H 4.844464 7.616599 9.834335 3.491473 7.135327 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837531 4.485194 17 C 3.556423 3.638535 1.395847 3.606760 4.887932 18 C 3.664612 4.391995 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736304 4.795440 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186955 6.519529 24 C 4.923101 5.511371 6.978103 5.317745 3.577390 25 C 5.569735 3.464775 4.004747 6.468801 6.134982 26 C 6.153051 6.667063 8.284595 6.581814 4.721998 27 C 5.197017 5.739622 6.963622 5.365325 4.113422 28 C 7.342568 7.790688 9.377595 7.654233 5.969710 29 C 6.558456 7.010418 8.228376 6.631793 5.498998 30 C 7.519752 7.943264 9.356031 7.678969 6.297372 31 C 8.893008 9.264969 10.649475 8.982344 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863492 4.219225 3.066962 35 H 2.162769 4.182369 3.526797 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164054 5.049725 3.426894 5.648165 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707339 6.236397 5.560431 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339439 6.859002 8.567871 6.881363 4.849452 46 H 4.541334 5.120981 6.101638 4.615315 3.704766 47 H 8.284756 8.705063 10.370767 8.626203 6.868522 48 H 7.023325 7.435370 8.466948 6.967785 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095832 6.828479 4.139497 4.715407 22 C 6.643319 7.240934 1.373287 8.005496 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707175 1.467794 9.227313 9.083151 25 C 4.593753 4.088120 7.273503 5.190213 4.735628 26 C 9.101694 9.074452 2.508411 10.468750 10.447217 27 C 8.044978 7.455832 2.477827 9.343358 8.831465 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360565 8.614042 3.757829 10.638851 9.975594 30 C 10.406319 9.851859 4.267277 11.724803 11.227263 31 C 11.745569 11.060552 5.696125 13.047265 12.423226 32 H 2.754882 3.848760 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911256 4.165833 4.695158 4.192880 5.161619 35 H 4.560454 3.809870 4.072294 5.582877 4.971214 36 H 3.376474 2.978587 5.339539 4.162212 3.832176 37 H 4.562154 4.610650 4.326328 5.529886 5.567504 38 H 3.982752 2.872306 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167133 8.856202 3.403967 1.084588 42 H 3.335994 4.593900 7.095300 3.970987 5.093095 43 H 7.561440 8.276810 2.219177 8.915176 9.544866 44 H 5.474726 4.613430 7.991494 5.950035 5.147266 45 H 9.242327 9.483057 2.740983 10.614336 10.832012 46 H 7.264321 6.481476 2.664157 8.516889 7.845685 47 H 11.229207 11.091938 4.655977 12.595952 12.474310 48 H 9.686971 8.682654 4.627605 10.907020 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844005 2.536931 9.742248 0.000000 25 C 2.088776 7.646948 5.229358 7.989398 0.000000 26 C 8.942865 3.031958 11.056214 1.403336 9.161430 27 C 7.959564 3.767477 9.665124 1.403399 7.748982 28 C 9.986185 4.413396 12.144654 2.424900 9.992332 29 C 9.112851 4.950852 10.887349 2.425464 8.710038 30 C 10.065816 5.213670 12.071545 2.799734 9.789895 31 C 11.299282 6.618849 13.330884 4.228608 10.873262 32 H 4.795750 4.234697 4.850844 5.688860 5.923270 33 H 3.249441 3.771209 6.102926 4.611363 3.889071 34 H 2.646912 4.481985 5.145505 5.960039 4.132204 35 H 6.301968 4.868510 5.727061 4.860588 6.450388 36 H 5.962366 5.803519 4.328062 6.373983 6.413523 37 H 6.875243 4.699522 5.950572 5.373743 7.496200 38 H 3.673776 5.579377 5.080085 5.528070 3.133726 39 H 4.563265 7.204542 3.375758 7.307362 4.117123 40 H 4.626096 8.524115 2.163803 9.959938 5.920996 41 H 5.528896 9.387549 2.146254 9.745198 5.216013 42 H 1.080780 6.910110 4.801637 8.229435 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440432 44 H 3.133947 8.478230 5.777506 8.570705 1.081153 45 H 9.127117 2.741349 11.320249 2.164144 9.570450 46 H 7.298235 4.026472 8.742692 2.147549 6.978003 47 H 10.871460 5.079608 13.145595 3.409910 10.937024 48 H 9.411582 5.892240 11.021970 3.410703 8.778533 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510304 8.385451 33 H 5.716853 4.881152 6.806502 6.119009 6.982083 34 H 7.005531 6.401284 8.222839 7.712976 8.537683 35 H 6.182636 4.658040 7.120296 5.838375 6.975635 36 H 7.659277 6.337899 8.712958 7.571469 8.677675 37 H 6.512123 5.578459 7.609188 6.822869 7.747784 38 H 6.868406 5.147575 7.712169 6.221529 7.433781 39 H 8.701833 6.876633 9.572259 7.940958 9.237193 40 H 11.144828 10.183104 12.369355 11.506582 12.538434 41 H 11.132192 9.361911 12.046647 10.424372 11.727798 42 H 9.263500 8.506305 10.389194 9.717897 10.598507 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745316 8.179797 10.467789 9.021942 10.139096 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295775 3.306841 0.000000 34 H 9.899861 2.580934 1.778833 0.000000 35 H 8.215291 3.061753 4.278843 4.722918 0.000000 36 H 9.952639 2.503040 4.740265 4.524236 1.775893 37 H 9.054276 2.485512 4.903849 4.855916 1.774415 38 H 8.597631 4.033055 2.560416 3.472967 3.480696 39 H 10.376852 4.299988 4.507261 4.624587 3.483935 40 H 13.887844 4.520672 6.126479 4.665778 6.465094 41 H 12.858146 5.798297 6.571791 6.165767 5.526659 42 H 11.880056 4.722940 3.644495 2.545669 6.708018 43 H 6.628310 5.173742 4.587992 5.247683 5.931136 44 H 11.127782 6.856601 4.778549 5.183768 7.046710 45 H 4.583596 6.844424 5.935906 7.032755 6.641467 46 H 4.599187 5.558217 4.377770 5.886572 3.815868 47 H 2.672600 8.958692 7.704848 9.070990 8.136029 48 H 2.673289 8.038520 6.602100 8.237520 6.064620 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659056 2.402309 0.000000 40 H 4.978535 6.192726 6.007488 4.954014 0.000000 41 H 4.495359 6.265501 4.738740 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230510 4.220466 43 H 6.849894 5.676922 6.556543 8.259590 9.368175 44 H 7.089119 8.242356 3.652966 4.475308 6.711775 45 H 7.968168 6.712057 7.407123 9.221831 11.202932 46 H 5.510547 4.979348 4.222134 5.847606 9.407384 47 H 9.698079 8.517413 8.749444 10.635285 13.285134 48 H 7.819021 7.243635 6.302751 7.904248 11.831332 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430399 7.574252 0.000000 44 H 5.422335 4.165623 9.274278 0.000000 45 H 11.588949 9.326878 2.285497 10.236664 0.000000 46 H 8.331789 7.907966 4.774913 7.380447 4.298010 47 H 13.104226 11.229844 4.720160 11.421555 2.460728 48 H 10.349792 10.106325 6.331254 8.969536 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570974923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028007933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3066 1964. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2812 2471. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000894 -0.000001390 -0.000001114 2 9 0.000000592 -0.000000847 0.000000737 3 9 -0.000000544 0.000000912 0.000001952 4 8 -0.000000415 0.000000637 0.000000432 5 7 0.000000179 -0.000000292 0.000001849 6 7 -0.000000004 -0.000000201 -0.000001129 7 7 0.000000007 0.000000213 0.000002055 8 7 0.000000253 -0.000000339 0.000003241 9 7 -0.000000583 0.000000675 -0.000002451 10 6 -0.000000055 0.000000076 0.000000424 11 6 0.000000072 -0.000000156 -0.000000510 12 6 0.000000407 -0.000000545 0.000000922 13 6 -0.000000204 0.000000290 0.000000819 14 6 -0.000000355 0.000000483 -0.000001037 15 6 0.000000316 -0.000000495 -0.000000864 16 6 0.000000183 -0.000000145 0.000000890 17 6 -0.000000557 0.000000987 0.000001170 18 6 0.000000345 -0.000000644 -0.000001411 19 6 0.000000075 0.000000016 0.000001387 20 6 -0.000000702 0.000001220 0.000001445 21 6 0.000000570 -0.000000675 0.000002448 22 6 0.000000775 -0.000001345 -0.000001348 23 6 -0.000000430 0.000000706 0.000001620 24 6 0.000000225 -0.000000352 -0.000001634 25 6 0.000000033 0.000000265 0.000002788 26 6 0.000000462 -0.000000764 -0.000002058 27 6 -0.000000272 0.000000334 -0.000001462 28 6 0.000000232 -0.000000475 -0.000002351 29 6 -0.000000379 0.000000593 -0.000001593 30 6 -0.000000197 0.000000197 -0.000002095 31 6 -0.000000485 0.000000446 -0.000002241 32 1 0.000000342 -0.000000532 -0.000000497 33 1 0.000000437 -0.000000621 0.000000689 34 1 0.000000722 -0.000001002 0.000000807 35 1 -0.000000623 0.000000841 -0.000001032 36 1 -0.000000500 0.000000727 -0.000000743 37 1 -0.000000272 0.000000298 -0.000001660 38 1 -0.000000392 0.000000671 0.000001000 39 1 -0.000000871 0.000001361 0.000000990 40 1 0.000000300 -0.000000361 0.000001439 41 1 -0.000001096 0.000001749 0.000001656 42 1 0.000000845 -0.000001055 0.000002301 43 1 0.000001113 -0.000001775 -0.000001680 44 1 -0.000000298 0.000000687 0.000003257 45 1 0.000000751 -0.000001296 -0.000002290 46 1 -0.000000491 0.000000628 -0.000001055 47 1 0.000000414 -0.000000816 -0.000002652 48 1 -0.000000821 0.000001112 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000024 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= 9.46D-11 DEPred=-3.81D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00249 0.00354 0.00382 0.00593 Eigenvalues --- 0.00731 0.01015 0.01302 0.01459 0.01519 Eigenvalues --- 0.01815 0.01909 0.01923 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02212 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02272 0.02411 Eigenvalues --- 0.02476 0.02511 0.02564 0.02793 0.04048 Eigenvalues --- 0.04862 0.05123 0.05220 0.05607 0.05649 Eigenvalues --- 0.05689 0.05794 0.06172 0.06657 0.06930 Eigenvalues --- 0.07854 0.08045 0.08454 0.09182 0.12671 Eigenvalues --- 0.14325 0.15160 0.15585 0.15966 0.15997 Eigenvalues --- 0.16000 0.16005 0.16007 0.16009 0.16014 Eigenvalues --- 0.16056 0.16080 0.16260 0.16469 0.17187 Eigenvalues --- 0.17508 0.19892 0.20766 0.21858 0.22095 Eigenvalues --- 0.22639 0.22749 0.23203 0.23869 0.24028 Eigenvalues --- 0.24504 0.24735 0.24928 0.24988 0.25081 Eigenvalues --- 0.25227 0.25652 0.25878 0.26638 0.27404 Eigenvalues --- 0.28424 0.28851 0.29802 0.31427 0.32206 Eigenvalues --- 0.32747 0.33780 0.34211 0.34429 0.34450 Eigenvalues --- 0.34471 0.34602 0.34860 0.35267 0.35340 Eigenvalues --- 0.35361 0.35389 0.35467 0.35517 0.35558 Eigenvalues --- 0.35853 0.35913 0.36037 0.36073 0.36547 Eigenvalues --- 0.37240 0.41301 0.41821 0.42332 0.42812 Eigenvalues --- 0.43809 0.44836 0.45040 0.45442 0.46005 Eigenvalues --- 0.46522 0.46700 0.47121 0.47475 0.47654 Eigenvalues --- 0.49037 0.49466 0.49788 0.50408 0.52459 Eigenvalues --- 0.52952 0.53857 0.55224 0.57295 0.60889 Eigenvalues --- 0.63447 0.67105 1.26708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.38044045D-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: 0.78360 0.21640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 -0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 -0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 -0.00000 0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 -0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 -0.00000 0.00000 0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 -0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 -0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 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2.07301 -0.00000 -0.00000 0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 -0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 -0.00000 0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 -0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 -0.00000 0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 0.00000 2.09484 A84 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 -0.00000 -0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 -0.00000 0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 -0.00000 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D114 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.722603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625602 2 9 0 -3.560384 -0.997029 1.758463 3 9 0 -6.956536 -0.901357 -1.468949 4 8 0 -0.770052 0.266338 -1.211781 5 7 0 -2.127421 1.985369 0.758446 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847162 2.694289 -0.356564 8 7 0 -3.715138 3.485895 0.629597 9 7 0 8.604806 0.948082 -1.738065 10 6 0 -1.495740 -0.219741 -0.106952 11 6 0 -0.874990 -1.587784 0.300827 12 6 0 -1.371153 0.792302 1.060044 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802826 -2.540055 -0.894125 15 6 0 0.486436 -1.413595 0.912337 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419118 -0.217998 -1.772635 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960552 0.168007 20 6 0 -4.754759 -0.376489 -2.130783 21 6 0 -3.248282 2.459370 1.322256 22 6 0 2.407036 -1.242424 2.403199 23 6 0 -5.662748 -0.745292 -1.148044 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827858 3.582712 -0.387813 26 6 0 5.135990 -0.650110 1.222206 27 6 0 3.975506 -0.100875 -0.826454 28 6 0 6.337637 -0.258588 0.653767 29 6 0 5.172016 0.291829 -1.406249 30 6 0 6.360801 0.216228 -0.666401 31 6 0 7.597643 0.619461 -1.257423 32 1 0 -1.535685 -2.012694 1.063685 33 1 0 -0.318987 1.059883 1.182466 34 1 0 -1.749382 0.384425 1.996084 35 1 0 -0.130768 -2.138343 -1.653805 36 1 0 -1.793454 -2.675385 -1.336232 37 1 0 -0.427949 -3.516438 -0.576268 38 1 0 -0.979132 1.217326 -1.286369 39 1 0 -2.686995 0.064212 -2.521123 40 1 0 -5.989052 -1.246860 0.931379 41 1 0 -5.092927 -0.218760 -3.149162 42 1 0 -3.672768 2.036712 2.221843 43 1 0 3.089897 -1.218571 3.241062 44 1 0 -2.894434 4.325753 -1.170340 45 1 0 5.135244 -1.030737 2.238687 46 1 0 3.048583 -0.045159 -1.387244 47 1 0 7.260729 -0.322553 1.220860 48 1 0 5.194289 0.658946 -2.427383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550895 4.266661 6.300971 0.000000 5 N 4.998581 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058429 4.811632 7 N 5.874074 4.586317 6.346004 2.790432 1.350688 8 N 7.092962 4.625462 5.844530 4.736006 2.188384 9 N 9.346486 12.806288 15.673168 9.414335 11.067485 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594501 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952462 4.125685 6.394052 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249444 9.941113 4.299883 5.628187 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881045 3.497768 5.730310 4.168015 1.341226 22 C 1.713114 6.007163 10.138360 5.043643 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075406 5.078022 6.588551 25 C 7.018627 5.110491 6.190453 3.988963 2.087109 26 C 4.704941 8.719796 12.390908 6.453332 7.740669 27 C 4.966003 8.017140 10.980124 4.775316 6.641540 28 C 6.079132 9.986814 13.477911 7.367160 8.758054 29 C 6.285010 9.377173 12.187264 5.945304 7.799729 30 C 6.760639 10.285031 13.388224 7.151854 8.786920 31 C 8.185520 11.670912 14.634950 8.375267 10.025284 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249178 3.881922 7.411715 2.562341 2.075271 34 H 3.285814 2.290111 6.385463 3.356103 2.058563 35 H 4.398232 4.970758 6.939411 2.527164 5.177893 36 H 4.823027 3.939042 5.460971 3.117142 5.120726 37 H 3.893265 4.648714 7.089286 3.851014 5.910969 38 H 5.148864 4.564782 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330215 3.841814 40 H 6.966790 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761935 5.377900 42 H 5.774121 3.070983 5.747810 4.832158 2.128911 43 H 2.450278 6.817142 11.100254 6.077168 6.606741 44 H 7.961940 6.111742 6.626651 4.581874 3.128245 45 H 4.438191 8.708943 12.648100 6.961368 8.002144 46 H 4.890286 7.381055 10.042020 3.835335 5.959702 47 H 6.784024 10.855433 14.481046 8.411776 9.678724 48 H 7.108609 9.844180 12.288031 6.099606 8.094217 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686506 12.799505 0.000000 10 C 3.187329 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560167 2.418867 3.596525 10.362116 1.549720 13 C 4.629039 3.311612 4.122957 11.725942 1.531752 14 C 3.005537 5.364511 6.864064 10.068907 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286418 12.850323 2.570504 17 C 5.439020 3.599683 4.424610 12.080384 2.544383 18 C 1.375573 5.977273 7.784102 6.859463 4.378855 19 C 6.829909 5.038111 4.734647 14.139405 3.860907 20 C 6.781398 4.586028 4.859889 13.430811 3.839489 21 C 6.055178 2.199263 1.323437 12.334717 3.505948 22 C 2.314529 6.419673 7.936226 7.769217 4.751673 23 C 7.359309 5.197678 4.985593 14.379803 4.327128 24 C 2.448262 6.698677 8.664250 5.391958 5.478791 25 C 6.425599 1.323645 1.353426 11.809753 4.038820 26 C 3.733891 7.902020 9.787757 4.832195 6.777294 27 C 2.826343 6.475895 8.609937 4.833400 5.519633 28 C 4.869046 8.759634 10.727536 3.509554 7.870323 29 C 4.210434 7.492831 9.660654 3.510672 6.812404 30 C 5.062384 8.579478 10.672155 2.592225 7.888490 31 C 6.457101 9.711890 11.821857 1.163351 9.204208 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984710 2.715735 4.210111 9.390212 2.164436 34 H 4.006463 3.298482 3.917984 11.021378 2.202750 35 H 2.762021 5.289913 7.049375 9.265169 2.817257 36 H 4.038943 5.458575 6.746757 11.018838 2.762237 37 H 3.254811 6.374604 7.828946 10.142602 3.496949 38 H 3.747766 1.949214 4.037705 9.598354 1.929525 39 H 5.196231 3.508268 4.763615 11.353378 2.707017 40 H 7.574470 5.860606 5.259347 14.997479 4.724718 41 H 7.517729 5.178750 5.468254 13.819573 4.711136 42 H 6.390448 3.226984 2.153410 12.946227 3.905677 43 H 3.358199 7.254512 8.675267 7.739529 5.764974 44 H 7.139377 2.102542 2.149113 11.998479 4.873259 45 H 4.092925 8.328573 10.065704 5.636323 7.080231 46 H 2.449506 5.703964 7.892016 5.655193 4.724457 47 H 5.836264 9.723337 11.632864 3.489454 8.857166 48 H 4.844463 7.616624 9.834362 3.491473 7.135333 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638535 1.395847 3.606759 4.887931 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795440 2.440053 4.672057 6.148683 21 C 4.801592 2.524179 3.399574 5.990563 5.395925 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186953 6.519529 24 C 4.923101 5.511377 6.978105 5.317743 3.577391 25 C 5.569735 3.464775 4.004746 6.468801 6.134983 26 C 6.153052 6.667065 8.284595 6.581815 4.721999 27 C 5.197016 5.739635 6.963625 5.365318 4.113422 28 C 7.342569 7.790692 9.377595 7.654232 5.969711 29 C 6.558456 7.010431 8.228379 6.631786 5.498997 30 C 7.519751 7.943273 9.356033 7.678965 6.297372 31 C 8.893008 9.264979 10.649477 8.982339 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066964 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648163 6.477662 41 H 5.618510 5.708876 3.426470 5.373879 7.003763 42 H 4.965363 2.862824 3.707337 6.236395 5.560431 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419689 4.447502 4.797091 7.182649 6.979107 45 H 6.339441 6.858999 8.567870 6.881368 4.849453 46 H 4.541333 5.120999 6.101643 4.615304 3.704765 47 H 8.284757 8.705065 10.370767 8.626204 6.868522 48 H 7.023324 7.435386 8.466952 6.967775 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429734 4.095831 6.828484 4.139495 4.715406 22 C 6.643321 7.240933 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227315 9.083150 25 C 4.593752 4.088119 7.273506 5.190211 4.735627 26 C 9.101696 9.074451 2.508411 10.468751 10.447216 27 C 8.044981 7.455833 2.477827 9.343360 8.831465 28 C 10.286773 10.054021 3.777593 11.643890 11.437171 29 C 9.360569 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267277 11.724805 11.227262 31 C 11.745572 11.060551 5.696125 13.047267 12.423225 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599310 5.447252 5.719866 34 H 2.911257 4.165834 4.695162 4.192880 5.161619 35 H 4.560452 3.809868 4.072293 5.582875 4.971211 36 H 3.376471 2.978587 5.339538 4.162209 3.832175 37 H 4.562154 4.610650 4.326326 5.529885 5.567503 38 H 3.982752 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335992 4.593898 7.095305 3.970985 5.093093 43 H 7.561441 8.276809 2.219177 8.915178 9.544866 44 H 5.474724 4.613429 7.991497 5.950034 5.147265 45 H 9.242328 9.483056 2.740983 10.614337 10.832011 46 H 7.264326 6.481478 2.664157 8.516892 7.845686 47 H 11.229208 11.091937 4.655977 12.595953 12.474309 48 H 9.686976 8.682656 4.627605 10.907024 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711888 8.830622 0.000000 24 C 7.844012 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229356 7.989405 0.000000 26 C 8.942868 3.031957 11.056214 1.403336 9.161431 27 C 7.959581 3.767478 9.665125 1.403399 7.748999 28 C 9.986191 4.413396 12.144654 2.424900 9.992336 29 C 9.112869 4.950853 10.887350 2.425464 8.710058 30 C 10.065829 5.213671 12.071546 2.799734 9.789907 31 C 11.299296 6.618850 13.330884 4.228608 10.873277 32 H 4.795749 4.234698 4.850845 5.688860 5.923270 33 H 3.249441 3.771208 6.102926 4.611371 3.889071 34 H 2.646911 4.481986 5.145506 5.960045 4.132204 35 H 6.301967 4.868511 5.727058 4.860586 6.450388 36 H 5.962364 5.803520 4.328060 6.373982 6.413522 37 H 6.875242 4.699522 5.950571 5.373739 7.496200 38 H 3.673777 5.579375 5.080084 5.528072 3.133727 39 H 4.563264 7.204540 3.375758 7.307361 4.117122 40 H 4.626094 8.524117 2.163803 9.959941 5.920995 41 H 5.528895 9.387548 2.146254 9.745197 5.216012 42 H 1.080780 6.910112 4.801635 8.229442 3.148696 43 H 7.575063 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478229 5.777504 8.570712 1.081153 45 H 9.127113 2.741349 11.320249 2.164144 9.570444 46 H 7.298257 4.026473 8.742693 2.147550 6.978028 47 H 10.871462 5.079608 13.145595 3.409910 10.937025 48 H 9.411606 5.892242 11.021971 3.410703 8.778560 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131958 8.076764 7.510303 8.385450 33 H 5.716855 4.881168 6.806507 6.119025 6.982094 34 H 7.005533 6.401296 8.222843 7.712989 8.537692 35 H 6.182638 4.658033 7.120296 5.838367 6.975631 36 H 7.659278 6.337892 8.712958 7.571462 8.677671 37 H 6.512124 5.578448 7.609187 6.822857 7.747777 38 H 6.868405 5.147584 7.712170 6.221538 7.433786 39 H 8.701831 6.876633 9.572257 7.940958 9.237192 40 H 11.144830 10.183107 12.369357 11.506585 12.538436 41 H 11.132191 9.361910 12.046645 10.424371 11.727796 42 H 9.263503 8.506321 10.389200 9.717915 10.598520 43 H 2.930089 4.310248 4.261863 5.311688 5.293933 44 H 9.745317 8.179815 10.467793 9.021963 10.139109 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295786 3.306841 0.000000 34 H 9.899870 2.580933 1.778833 0.000000 35 H 8.215286 3.061753 4.278844 4.722918 0.000000 36 H 9.952634 2.503039 4.740266 4.524236 1.775893 37 H 9.054268 2.485513 4.903849 4.855916 1.774415 38 H 8.597637 4.033055 2.560416 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624587 3.483933 40 H 13.887847 4.520673 6.126479 4.665778 6.465091 41 H 12.858144 5.798298 6.571791 6.165767 5.526656 42 H 11.880070 4.722938 3.644495 2.545669 6.708017 43 H 6.628311 5.173742 4.587991 5.247684 5.931137 44 H 11.127797 6.856601 4.778549 5.183767 7.046710 45 H 4.583595 6.844425 5.935902 7.032753 6.641472 46 H 4.599187 5.558216 4.377792 5.886588 3.815854 47 H 2.672600 8.958693 7.704849 9.070992 8.136031 48 H 2.673289 8.038518 6.602120 8.237536 6.064609 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659056 2.402308 0.000000 40 H 4.978532 6.192725 6.007488 4.954014 0.000000 41 H 4.495358 6.265500 4.738739 2.502602 4.302423 42 H 6.196416 7.013968 4.498290 5.230509 4.220463 43 H 6.849894 5.676922 6.556541 8.259588 9.368177 44 H 7.089119 8.242356 3.652966 4.475308 6.711773 45 H 7.968172 6.712064 7.407118 9.221829 11.202933 46 H 5.510537 4.979331 4.222148 5.847607 9.407388 47 H 9.698081 8.517414 8.749442 10.635283 13.285135 48 H 7.819011 7.243620 6.302764 7.904249 11.831335 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430398 7.574253 0.000000 44 H 5.422334 4.165623 9.274277 0.000000 45 H 11.588948 9.326875 2.285494 10.236658 0.000000 46 H 8.331788 7.907987 4.774916 7.380473 4.298010 47 H 13.104224 11.229846 4.720159 11.421555 2.460728 48 H 10.349790 10.106347 6.331257 8.969564 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569755775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026788750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2823 2643. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3359 2802. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000871 -0.000001413 -0.000001131 2 9 0.000000590 -0.000000845 0.000000718 3 9 -0.000000530 0.000000915 0.000001960 4 8 -0.000000412 0.000000656 0.000000391 5 7 0.000000357 -0.000000376 0.000001721 6 7 0.000000092 -0.000000185 -0.000001082 7 7 -0.000000037 0.000000185 0.000002108 8 7 0.000000314 -0.000000179 0.000003065 9 7 -0.000000508 0.000000714 -0.000002484 10 6 -0.000000031 0.000000061 0.000000481 11 6 0.000000096 -0.000000112 -0.000000484 12 6 0.000000376 -0.000000494 0.000000895 13 6 -0.000000156 0.000000304 0.000000805 14 6 -0.000000356 0.000000455 -0.000001028 15 6 0.000000265 -0.000000522 -0.000000839 16 6 0.000000176 -0.000000177 0.000001028 17 6 -0.000000627 0.000000994 0.000001088 18 6 0.000000406 -0.000000638 -0.000001361 19 6 0.000000026 0.000000022 0.000001349 20 6 -0.000000744 0.000001200 0.000001480 21 6 0.000000567 -0.000000658 0.000002436 22 6 0.000000817 -0.000001306 -0.000001479 23 6 -0.000000375 0.000000728 0.000001560 24 6 0.000000156 -0.000000372 -0.000001649 25 6 -0.000000094 0.000000236 0.000002910 26 6 0.000000416 -0.000000779 -0.000002093 27 6 -0.000000299 0.000000328 -0.000001396 28 6 0.000000239 -0.000000497 -0.000002332 29 6 -0.000000432 0.000000600 -0.000001579 30 6 -0.000000143 0.000000205 -0.000002089 31 6 -0.000000560 0.000000411 -0.000002212 32 1 0.000000328 -0.000000533 -0.000000504 33 1 0.000000436 -0.000000628 0.000000686 34 1 0.000000710 -0.000001029 0.000000828 35 1 -0.000000609 0.000000852 -0.000001046 36 1 -0.000000519 0.000000724 -0.000000750 37 1 -0.000000271 0.000000298 -0.000001658 38 1 -0.000000389 0.000000676 0.000001009 39 1 -0.000000856 0.000001359 0.000000988 40 1 0.000000303 -0.000000360 0.000001449 41 1 -0.000001085 0.000001744 0.000001679 42 1 0.000000798 -0.000001089 0.000002389 43 1 0.000001106 -0.000001769 -0.000001693 44 1 -0.000000286 0.000000650 0.000003286 45 1 0.000000751 -0.000001311 -0.000002294 46 1 -0.000000468 0.000000642 -0.000001044 47 1 0.000000414 -0.000000826 -0.000002662 48 1 -0.000000822 0.000001135 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001110 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 0.000000018 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -6.32D-11 DEPred=-2.72D-12 R= 2.32D+01 Trust test= 2.32D+01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00261 0.00348 0.00382 0.00588 Eigenvalues --- 0.00733 0.01012 0.01261 0.01453 0.01519 Eigenvalues --- 0.01816 0.01909 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02409 Eigenvalues --- 0.02467 0.02511 0.02557 0.02792 0.04048 Eigenvalues --- 0.04862 0.05115 0.05218 0.05591 0.05649 Eigenvalues --- 0.05689 0.05792 0.06147 0.06647 0.06936 Eigenvalues --- 0.07816 0.08039 0.08450 0.09180 0.12657 Eigenvalues --- 0.14147 0.15117 0.15587 0.15959 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16014 Eigenvalues --- 0.16060 0.16080 0.16254 0.16474 0.17173 Eigenvalues --- 0.17462 0.19898 0.20774 0.21776 0.22095 Eigenvalues --- 0.22620 0.22743 0.23202 0.23867 0.24024 Eigenvalues --- 0.24496 0.24742 0.24932 0.24988 0.25069 Eigenvalues --- 0.25243 0.25649 0.25878 0.26619 0.27408 Eigenvalues --- 0.28423 0.28829 0.29792 0.31427 0.32193 Eigenvalues --- 0.32735 0.33722 0.34214 0.34423 0.34442 Eigenvalues --- 0.34458 0.34600 0.34861 0.35223 0.35339 Eigenvalues --- 0.35359 0.35378 0.35466 0.35515 0.35555 Eigenvalues --- 0.35851 0.35918 0.36030 0.36069 0.36531 Eigenvalues --- 0.37292 0.41174 0.41778 0.42329 0.42790 Eigenvalues --- 0.43900 0.44800 0.45037 0.45448 0.45960 Eigenvalues --- 0.46518 0.46621 0.47056 0.47478 0.47632 Eigenvalues --- 0.49029 0.49472 0.49798 0.50383 0.52465 Eigenvalues --- 0.52947 0.53838 0.55198 0.57322 0.60774 Eigenvalues --- 0.63349 0.67114 1.26608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.88550705D-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= 1.51723566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 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0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 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0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96348 0.00000 0.00000 0.00003 0.00003 -2.96345 D90 0.18046 0.00000 0.00000 0.00003 0.00003 0.18048 D91 0.19365 0.00000 0.00000 0.00003 0.00003 0.19368 D92 -2.94560 0.00000 0.00000 0.00003 0.00003 -2.94557 D93 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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=-4.048563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645144 2.625603 2 9 0 -3.560380 -0.997020 1.758469 3 9 0 -6.956542 -0.901352 -1.468932 4 8 0 -0.770053 0.266322 -1.211790 5 7 0 -2.127409 1.985370 0.758429 6 7 0 1.553463 -1.072890 0.258505 7 7 0 -1.847148 2.694282 -0.356585 8 7 0 -3.715117 3.485905 0.629576 9 7 0 8.604795 0.948117 -1.738052 10 6 0 -1.495739 -0.219748 -0.106956 11 6 0 -0.874993 -1.587790 0.300830 12 6 0 -1.371146 0.792301 1.060033 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802832 -2.540069 -0.894117 15 6 0 0.486434 -1.413602 0.912338 16 6 0 -3.933701 -0.792075 0.472935 17 6 0 -3.419122 -0.218008 -1.772633 18 6 0 2.652040 -0.969279 1.079841 19 6 0 -5.274921 -0.960545 0.168018 20 6 0 -4.754765 -0.376496 -2.130777 21 6 0 -3.248265 2.459381 1.322239 22 6 0 2.407036 -1.242436 2.403199 23 6 0 -5.662752 -0.745291 -1.148032 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827839 3.582710 -0.387836 26 6 0 5.135991 -0.650144 1.222196 27 6 0 3.975495 -0.100834 -0.826437 28 6 0 6.337636 -0.258614 0.653760 29 6 0 5.172003 0.291880 -1.406229 30 6 0 6.360793 0.216245 -0.666393 31 6 0 7.597634 0.619488 -1.257413 32 1 0 -1.535689 -2.012695 1.063690 33 1 0 -0.318979 1.059878 1.182453 34 1 0 -1.749375 0.384431 1.996076 35 1 0 -0.130772 -2.138362 -1.653799 36 1 0 -1.793460 -2.675397 -1.336224 37 1 0 -0.427958 -3.516451 -0.576256 38 1 0 -0.979128 1.217311 -1.286381 39 1 0 -2.687001 0.064195 -2.521124 40 1 0 -5.989051 -1.246847 0.931394 41 1 0 -5.092936 -0.218771 -3.149155 42 1 0 -3.672753 2.036730 2.221829 43 1 0 3.089898 -1.218582 3.241061 44 1 0 -2.894412 4.325747 -1.170368 45 1 0 5.135250 -1.030806 2.238663 46 1 0 3.048568 -0.045092 -1.387218 47 1 0 7.260733 -0.322605 1.220842 48 1 0 5.194271 0.659029 -2.427352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550903 4.266662 6.300971 0.000000 5 N 4.998591 3.456608 6.051019 2.946066 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811621 7 N 5.874083 4.586320 6.346008 2.790430 1.350688 8 N 7.092972 4.625469 5.844536 4.736005 2.188384 9 N 9.346484 12.806276 15.673167 9.414328 11.067453 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594510 2.912427 6.360879 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952457 4.125686 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249438 9.941112 4.299885 5.628179 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881055 3.497773 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043649 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616402 11.075405 5.078021 6.588535 25 C 7.018636 5.110497 6.190458 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453336 7.740671 27 C 4.966001 8.017126 10.980121 4.775304 6.641497 28 C 6.079131 9.986809 13.477912 7.367162 8.758048 29 C 6.285008 9.377159 12.187261 5.945291 7.799684 30 C 6.760637 10.285021 13.388223 7.151848 8.786894 31 C 8.185519 11.670901 14.634949 8.375260 10.025254 32 H 2.798283 2.369323 6.085632 3.310276 4.053128 33 H 3.249189 3.881921 7.411715 2.562343 2.075271 34 H 3.285823 2.290110 6.385460 3.356103 2.058564 35 H 4.398228 4.970760 6.939417 2.527164 5.177893 36 H 4.823024 3.939046 5.460976 3.117140 5.120727 37 H 3.893257 4.648714 7.089289 3.851014 5.910969 38 H 5.148872 4.564783 6.344410 0.976553 2.467735 39 H 6.424230 4.494874 4.502041 2.330215 3.841813 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377900 42 H 5.774131 3.070989 5.747810 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077174 6.606744 44 H 7.961949 6.111747 6.626659 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961377 8.002164 46 H 4.890284 7.381037 10.042016 3.835312 5.959641 47 H 6.784024 10.855430 14.481047 8.411781 9.678728 48 H 7.108607 9.844162 12.288027 6.099588 8.094157 6 7 8 9 10 6 N 0.000000 7 N 5.112149 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686470 12.799463 0.000000 10 C 3.187325 2.945738 4.381778 10.297823 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560158 2.418867 3.596525 10.362092 1.549720 13 C 4.629037 3.311614 4.122961 11.725936 1.531752 14 C 3.005541 5.364510 6.864066 10.068918 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498527 4.146865 4.286424 12.850315 2.570504 17 C 5.439020 3.599685 4.424612 12.080382 2.544383 18 C 1.375573 5.977265 7.784093 6.859462 4.378853 19 C 6.829907 5.038115 4.734654 14.139399 3.860908 20 C 6.781399 4.586031 4.859893 13.430811 3.839489 21 C 6.055168 2.199263 1.323437 12.334680 3.505949 22 C 2.314530 6.419675 7.936227 7.769215 4.751675 23 C 7.359308 5.197681 4.985599 14.379800 4.327128 24 C 2.448262 6.698660 8.664232 5.391958 5.478786 25 C 6.425587 1.323645 1.353426 11.809711 4.038821 26 C 3.733888 7.902022 9.787758 4.832195 6.777295 27 C 2.826346 6.475848 8.609888 4.833400 5.519619 28 C 4.869044 8.759628 10.727528 3.509554 7.870322 29 C 4.210436 7.492781 9.660600 3.510671 6.812390 30 C 5.062384 8.579449 10.672121 2.592225 7.888483 31 C 6.457101 9.711856 11.821818 1.163351 9.204200 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984697 2.715734 4.210111 9.390185 2.164436 34 H 4.006454 3.298482 3.917984 11.021356 2.202750 35 H 2.762025 5.289911 7.049376 9.265181 2.817257 36 H 4.038946 5.458574 6.746761 11.018849 2.762237 37 H 3.254819 6.374603 7.828949 10.142621 3.496949 38 H 3.747760 1.949212 4.037703 9.598336 1.929526 39 H 5.196232 3.508268 4.763615 11.353377 2.707017 40 H 7.574467 5.860610 5.259355 14.997472 4.724718 41 H 7.517731 5.178752 5.468256 13.819576 4.711136 42 H 6.390439 3.226984 2.153410 12.946193 3.905678 43 H 3.358199 7.254514 8.675268 7.739525 5.764976 44 H 7.139366 2.102542 2.149113 11.998434 4.873259 45 H 4.092920 8.328593 10.065725 5.636324 7.080237 46 H 2.449512 5.703894 7.891947 5.655193 4.724436 47 H 5.836262 9.723341 11.632868 3.489454 8.857168 48 H 4.844466 7.616555 9.834288 3.491472 7.135315 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391991 5.858030 4.277854 2.217055 19 C 4.446397 4.371226 2.449705 4.860309 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801593 2.524179 3.399576 5.990566 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186957 6.519529 24 C 4.923101 5.511364 6.978102 5.317748 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134981 26 C 6.153050 6.667066 8.284596 6.581809 4.721997 27 C 5.197019 5.739602 6.963616 5.365338 4.113423 28 C 7.342567 7.790687 9.377595 7.654231 5.969710 29 C 6.558458 7.010398 8.228370 6.631806 5.498998 30 C 7.519752 7.943254 9.356028 7.678975 6.297372 31 C 8.893008 9.264957 10.649471 8.982350 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863490 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738430 3.884109 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708876 3.426470 5.373883 7.003765 42 H 4.965365 2.862825 3.707339 6.236398 5.560431 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979106 45 H 6.339436 6.859014 8.567873 6.881352 4.849449 46 H 4.541338 5.120951 6.101629 4.615337 3.704768 47 H 8.284754 8.705068 10.370769 8.626197 6.868521 48 H 7.023328 7.435343 8.466939 6.967803 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429738 4.095832 6.828475 4.139499 4.715407 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875235 7.707174 1.467794 9.227311 9.083151 25 C 4.593757 4.088121 7.273497 5.190217 4.735631 26 C 9.101694 9.074453 2.508410 10.468750 10.447218 27 C 8.044971 7.455828 2.477827 9.343353 8.831463 28 C 10.286770 10.054022 3.777593 11.643888 11.437173 29 C 9.360559 8.614039 3.757829 10.638846 9.975592 30 C 10.406315 9.851857 4.267277 11.724800 11.227262 31 C 11.745565 11.060550 5.696124 13.047261 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911255 4.165832 4.695155 4.192878 5.161617 35 H 4.560455 3.809873 4.072295 5.582879 4.971217 36 H 3.376475 2.978589 5.339539 4.162214 3.832178 37 H 4.562155 4.610652 4.326330 5.529887 5.567506 38 H 3.982754 2.872308 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335996 4.593898 7.095297 3.970988 5.093093 43 H 7.561439 8.276812 2.219176 8.915176 9.544867 44 H 5.474730 4.613432 7.991488 5.950041 5.147270 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264312 6.481470 2.664157 8.516882 7.845681 47 H 11.229208 11.091940 4.655976 12.595952 12.474312 48 H 9.686962 8.682649 4.627605 10.907014 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843996 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229362 7.989387 0.000000 26 C 8.942869 3.031959 11.056214 1.403336 9.161432 27 C 7.959536 3.767475 9.665120 1.403399 7.748950 28 C 9.986184 4.413396 12.144654 2.424900 9.992328 29 C 9.112822 4.950850 10.887346 2.425464 8.710003 30 C 10.065800 5.213669 12.071544 2.799734 9.789875 31 C 11.299262 6.618848 13.330882 4.228608 10.873239 32 H 4.795751 4.234697 4.850844 5.688860 5.923272 33 H 3.249441 3.771210 6.102926 4.611355 3.889070 34 H 2.646912 4.481986 5.145503 5.960033 4.132204 35 H 6.301968 4.868509 5.727063 4.860590 6.450387 36 H 5.962368 5.803519 4.328065 6.373986 6.413524 37 H 6.875244 4.699520 5.950574 5.373748 7.496201 38 H 3.673775 5.579378 5.080087 5.528064 3.133725 39 H 4.563264 7.204544 3.375758 7.307363 4.117123 40 H 4.626099 8.524113 2.163803 9.959936 5.921001 41 H 5.528895 9.387551 2.146254 9.745199 5.216015 42 H 1.080780 6.910112 4.801636 8.229427 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440433 44 H 3.133947 8.478230 5.777511 8.570694 1.081153 45 H 9.127133 2.741352 11.320250 2.164144 9.570465 46 H 7.298195 4.026469 8.742687 2.147550 6.977956 47 H 10.871465 5.079609 13.145596 3.409910 10.937029 48 H 9.411542 5.892238 11.021966 3.410703 8.778484 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716856 4.881127 6.806501 6.118985 6.982070 34 H 7.005534 6.401266 8.222839 7.712958 8.537673 35 H 6.182631 4.658055 7.120294 5.838389 6.975641 36 H 7.659272 6.337910 8.712956 7.571480 8.677680 37 H 6.512117 5.578479 7.609186 6.822888 7.747793 38 H 6.868407 5.147557 7.712168 6.221511 7.433771 39 H 8.701835 6.876631 9.572261 7.940956 9.237193 40 H 11.144827 10.183099 12.369354 11.506576 12.538430 41 H 11.132194 9.361911 12.046648 10.424372 11.727799 42 H 9.263505 8.506280 10.389193 9.717871 10.598492 43 H 2.930091 4.310242 4.261863 5.311682 5.293930 44 H 9.745318 8.179764 10.467785 9.021905 10.139074 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295760 3.306841 0.000000 34 H 9.899849 2.580934 1.778833 0.000000 35 H 8.215297 3.061753 4.278842 4.722917 0.000000 36 H 9.952644 2.503040 4.740265 4.524236 1.775893 37 H 9.054286 2.485512 4.903848 4.855916 1.774415 38 H 8.597620 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624586 3.483937 40 H 13.887840 4.520671 6.126478 4.665776 6.465096 41 H 12.858146 5.798297 6.571791 6.165765 5.526662 42 H 11.880038 4.722942 3.644495 2.545670 6.708019 43 H 6.628307 5.173742 4.587994 5.247686 5.931135 44 H 11.127756 6.856603 4.778548 5.183768 7.046710 45 H 4.583596 6.844420 5.935920 7.032767 6.641455 46 H 4.599187 5.558221 4.377732 5.886546 3.815893 47 H 2.672600 8.958690 7.704853 9.070994 8.136023 48 H 2.673289 8.038523 6.602067 8.237496 6.064640 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115730 4.659058 2.402311 0.000000 40 H 4.978537 6.192727 6.007490 4.954014 0.000000 41 H 4.495361 6.265503 4.738742 2.502602 4.302423 42 H 6.196421 7.013972 4.498289 5.230508 4.220467 43 H 6.849893 5.676920 6.556545 8.259592 9.368173 44 H 7.089120 8.242356 3.652965 4.475309 6.711781 45 H 7.968157 6.712040 7.407130 9.221833 11.202932 46 H 5.510566 4.979380 4.222104 5.847601 9.407376 47 H 9.698074 8.517405 8.749446 10.635287 13.285134 48 H 7.819038 7.243663 6.302725 7.904244 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422339 4.165623 9.274279 0.000000 45 H 11.588951 9.326895 2.285504 10.236680 0.000000 46 H 8.331787 7.907930 4.774909 7.380398 4.298010 47 H 13.104228 11.229850 4.720162 11.421560 2.460729 48 H 10.349791 10.106288 6.331249 8.969483 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572806008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029839043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000899 -0.000001368 -0.000001055 2 9 0.000000606 -0.000000854 0.000000763 3 9 -0.000000447 0.000000919 0.000001976 4 8 -0.000000365 0.000000583 0.000000520 5 7 0.000000302 -0.000000403 0.000001968 6 7 0.000000039 -0.000000166 -0.000001137 7 7 -0.000000008 0.000000237 0.000001976 8 7 0.000000374 -0.000000444 0.000003215 9 7 -0.000000569 0.000000686 -0.000002453 10 6 -0.000000023 0.000000098 0.000000306 11 6 0.000000027 -0.000000186 -0.000000507 12 6 0.000000396 -0.000000586 0.000000933 13 6 -0.000000190 0.000000288 0.000000891 14 6 -0.000000356 0.000000489 -0.000001048 15 6 0.000000350 -0.000000496 -0.000000872 16 6 0.000000089 -0.000000152 0.000000860 17 6 -0.000000571 0.000000978 0.000001122 18 6 0.000000262 -0.000000664 -0.000001430 19 6 0.000000165 0.000000018 0.000001423 20 6 -0.000000692 0.000001232 0.000001449 21 6 0.000000391 -0.000000494 0.000002367 22 6 0.000000783 -0.000001356 -0.000001400 23 6 -0.000000549 0.000000692 0.000001592 24 6 0.000000188 -0.000000346 -0.000001612 25 6 -0.000000104 0.000000382 0.000002853 26 6 0.000000521 -0.000000760 -0.000002030 27 6 -0.000000224 0.000000353 -0.000001553 28 6 0.000000249 -0.000000456 -0.000002398 29 6 -0.000000378 0.000000584 -0.000001576 30 6 -0.000000185 0.000000201 -0.000002094 31 6 -0.000000562 0.000000408 -0.000002203 32 1 0.000000341 -0.000000536 -0.000000502 33 1 0.000000473 -0.000000623 0.000000688 34 1 0.000000724 -0.000000989 0.000000839 35 1 -0.000000613 0.000000844 -0.000001045 36 1 -0.000000502 0.000000729 -0.000000740 37 1 -0.000000275 0.000000303 -0.000001652 38 1 -0.000000447 0.000000682 0.000000979 39 1 -0.000000870 0.000001372 0.000000972 40 1 0.000000285 -0.000000359 0.000001424 41 1 -0.000001090 0.000001750 0.000001652 42 1 0.000000895 -0.000001078 0.000002291 43 1 0.000001097 -0.000001793 -0.000001653 44 1 -0.000000276 0.000000658 0.000003276 45 1 0.000000758 -0.000001279 -0.000002279 46 1 -0.000000487 0.000000616 -0.000001044 47 1 0.000000395 -0.000000814 -0.000002641 48 1 -0.000000829 0.000001099 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000039 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= 4.18D-11 DEPred=-4.05D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00247 0.00354 0.00389 0.00591 Eigenvalues --- 0.00731 0.01016 0.01301 0.01458 0.01519 Eigenvalues --- 0.01814 0.01909 0.01921 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02212 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02411 Eigenvalues --- 0.02474 0.02511 0.02559 0.02794 0.04050 Eigenvalues --- 0.04862 0.05123 0.05220 0.05608 0.05649 Eigenvalues --- 0.05689 0.05798 0.06182 0.06658 0.06940 Eigenvalues --- 0.07848 0.08047 0.08454 0.09184 0.12655 Eigenvalues --- 0.14270 0.15147 0.15570 0.15961 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16010 0.16014 Eigenvalues --- 0.16060 0.16080 0.16262 0.16471 0.17183 Eigenvalues --- 0.17510 0.19920 0.20758 0.21857 0.22095 Eigenvalues --- 0.22637 0.22751 0.23201 0.23872 0.24036 Eigenvalues --- 0.24505 0.24741 0.24931 0.24988 0.25087 Eigenvalues --- 0.25241 0.25650 0.25878 0.26646 0.27412 Eigenvalues --- 0.28435 0.28844 0.29799 0.31430 0.32214 Eigenvalues --- 0.32747 0.33794 0.34210 0.34414 0.34446 Eigenvalues --- 0.34459 0.34603 0.34861 0.35218 0.35340 Eigenvalues --- 0.35362 0.35388 0.35467 0.35517 0.35558 Eigenvalues --- 0.35843 0.35914 0.36033 0.36067 0.36527 Eigenvalues --- 0.37292 0.41200 0.41741 0.42333 0.42804 Eigenvalues --- 0.43917 0.44828 0.45073 0.45444 0.46010 Eigenvalues --- 0.46526 0.46701 0.47135 0.47476 0.47634 Eigenvalues --- 0.49026 0.49474 0.49813 0.50393 0.52453 Eigenvalues --- 0.53026 0.53853 0.55242 0.57316 0.60847 Eigenvalues --- 0.63434 0.67170 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.64349396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32260366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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-0.00001 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12004 D105 3.13261 0.00000 0.00000 0.00001 0.00001 3.13262 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00546 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00001 0.00001 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-2.984446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645091 2.625603 2 9 0 -3.560392 -0.997043 1.758452 3 9 0 -6.956522 -0.901367 -1.468982 4 8 0 -0.770049 0.266375 -1.211758 5 7 0 -2.127447 1.985368 0.758484 6 7 0 1.553474 -1.072880 0.258498 7 7 0 -1.847192 2.694307 -0.356515 8 7 0 -3.715193 3.485864 0.629638 9 7 0 8.604830 0.948002 -1.738092 10 6 0 -1.495741 -0.219723 -0.106942 11 6 0 -0.874984 -1.587768 0.300821 12 6 0 -1.371167 0.792305 1.060068 13 6 0 -2.971505 -0.418686 -0.465826 14 6 0 -0.802814 -2.540025 -0.894142 15 6 0 0.486441 -1.413578 0.912333 16 6 0 -3.933702 -0.792084 0.472916 17 6 0 -3.419107 -0.217978 -1.772638 18 6 0 2.652049 -0.969259 1.079837 19 6 0 -5.274917 -0.960565 0.167984 20 6 0 -4.754745 -0.376475 -2.130797 21 6 0 -3.248323 2.459339 1.322288 22 6 0 2.407036 -1.242391 2.403199 23 6 0 -5.662738 -0.745295 -1.148067 24 6 0 3.938467 -0.572861 0.494671 25 6 0 -2.827906 3.582711 -0.387762 26 6 0 5.135988 -0.650043 1.222226 27 6 0 3.975531 -0.100960 -0.826490 28 6 0 6.337639 -0.258542 0.653780 29 6 0 5.172044 0.291724 -1.406291 30 6 0 6.360818 0.216187 -0.666418 31 6 0 7.597664 0.619399 -1.257446 32 1 0 -1.535677 -2.012692 1.063674 33 1 0 -0.319003 1.059896 1.182493 34 1 0 -1.749390 0.384414 1.996104 35 1 0 -0.130757 -2.138300 -1.653817 36 1 0 -1.793441 -2.675355 -1.336251 37 1 0 -0.427931 -3.516409 -0.576297 38 1 0 -0.979143 1.217360 -1.286340 39 1 0 -2.686983 0.064245 -2.521119 40 1 0 -5.989053 -1.246885 0.931348 41 1 0 -5.092907 -0.218738 -3.149177 42 1 0 -3.672808 2.036660 2.221866 43 1 0 3.089893 -1.218534 3.241065 44 1 0 -2.894489 4.325761 -1.170280 45 1 0 5.135232 -1.030599 2.238733 46 1 0 3.048616 -0.045294 -1.387297 47 1 0 7.260722 -0.322454 1.220893 48 1 0 5.194329 0.658774 -2.427448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550873 4.266660 6.300971 0.000000 5 N 4.998551 3.456594 6.051017 2.946068 0.000000 6 N 2.562269 5.329843 8.685254 3.058433 4.811657 7 N 5.874046 4.586306 6.345999 2.790436 1.350688 8 N 7.092934 4.625434 5.844503 4.736003 2.188384 9 N 9.346487 12.806313 15.673171 9.414351 11.067556 10 C 3.817410 2.889066 5.669209 1.408382 2.451620 11 C 2.840909 3.112082 6.370907 2.395153 3.813846 12 C 3.594473 2.912424 6.360882 2.408140 1.444407 13 C 4.996159 2.372487 4.137592 2.423249 2.826808 14 C 3.952474 4.125686 6.394042 2.824506 4.996500 15 C 1.749860 4.155270 7.831393 2.985427 4.290561 16 C 5.230958 1.354242 3.594489 3.737267 3.325409 17 C 6.230550 3.618770 3.615595 2.750763 3.595788 18 C 2.537308 6.249456 9.941113 4.299878 5.628203 19 C 6.549094 2.338913 2.347543 4.868563 4.351296 20 C 7.389883 4.115561 2.358247 4.139529 4.563873 21 C 5.881017 3.497742 5.730294 4.168012 1.341226 22 C 1.713113 6.007170 10.138358 5.043626 5.803883 23 C 7.500752 3.595982 1.342096 4.996593 4.856927 24 C 3.976588 7.616426 11.075406 5.078025 6.588584 25 C 7.018598 5.110471 6.190433 3.988963 2.087109 26 C 4.704941 8.719803 12.390907 6.453323 7.740668 27 C 4.966006 8.017170 10.980129 4.775342 6.641630 28 C 6.079132 9.986826 13.477910 7.367156 8.758069 29 C 6.285013 9.377204 12.187268 5.945330 7.799824 30 C 6.760640 10.285053 13.388225 7.151865 8.786978 31 C 8.185522 11.670935 14.634951 8.375281 10.025349 32 H 2.798288 2.369331 6.085635 3.310275 4.053124 33 H 3.249149 3.881923 7.411715 2.562334 2.075271 34 H 3.285784 2.290115 6.385474 3.356102 2.058564 35 H 4.398242 4.970758 6.939397 2.527167 5.177896 36 H 4.823038 3.939039 5.460958 3.117148 5.120724 37 H 3.893288 4.648717 7.089276 3.851015 5.910968 38 H 5.148843 4.564777 6.344401 0.976553 2.467741 39 H 6.424214 4.494874 4.502040 2.330219 3.841821 40 H 6.966794 2.577774 2.610932 5.841307 5.038784 41 H 8.342792 5.199921 2.600403 4.761936 5.377904 42 H 5.774092 3.070952 5.747794 4.832152 2.128910 43 H 2.450276 6.817147 11.100252 6.077149 6.606727 44 H 7.961912 6.111721 6.626628 4.581875 3.128246 45 H 4.438190 8.708942 12.648098 6.961349 8.002106 46 H 4.890289 7.381094 10.042028 3.835381 5.959832 47 H 6.784024 10.855438 14.481043 8.411765 9.678718 48 H 7.108612 9.844218 12.288038 6.099646 8.094345 6 7 8 9 10 6 N 0.000000 7 N 5.112189 0.000000 8 N 6.977015 2.255767 0.000000 9 N 7.602103 10.686586 12.799604 0.000000 10 C 3.187339 2.945739 4.381769 10.297853 0.000000 11 C 2.482802 4.439983 5.823801 10.022684 1.556649 12 C 3.560190 2.418867 3.596524 10.362165 1.549720 13 C 4.629044 3.311608 4.122939 11.725956 1.531752 14 C 3.005526 5.364513 6.864051 10.068881 2.546298 15 C 1.296971 4.891885 6.460509 8.860590 2.528488 16 C 5.498538 4.146854 4.286391 12.850341 2.570503 17 C 5.439020 3.599683 4.424595 12.080388 2.544383 18 C 1.375573 5.977290 7.784122 6.859463 4.378859 19 C 6.829914 5.038103 4.734616 14.139418 3.860907 20 C 6.781397 4.586027 4.859870 13.430812 3.839489 21 C 6.055203 2.199263 1.323436 12.334801 3.505941 22 C 2.314529 6.419663 7.936221 7.769219 4.751665 23 C 7.359310 5.197673 4.985567 14.379809 4.327128 24 C 2.448262 6.698713 8.664293 5.391958 5.478800 25 C 6.425626 1.323645 1.353426 11.809849 4.038815 26 C 3.733895 7.902020 9.787763 4.832194 6.777292 27 C 2.826338 6.475994 8.610044 4.833400 5.519662 28 C 4.869048 8.759651 10.727562 3.509553 7.870327 29 C 4.210430 7.492938 9.660772 3.510672 6.812433 30 C 5.062383 8.579543 10.672232 2.592225 7.888507 31 C 6.457099 9.711963 11.821947 1.163351 9.204227 32 H 3.327823 4.926440 5.930665 10.929112 2.141651 33 H 2.984740 2.715733 4.210116 9.390269 2.164435 34 H 4.006481 3.298482 3.917984 11.021422 2.202753 35 H 2.762011 5.289918 7.049367 9.265142 2.817257 36 H 4.038934 5.458575 6.746738 11.018813 2.762237 37 H 3.254793 6.374606 7.828934 10.142560 3.496949 38 H 3.747783 1.949219 4.037704 9.598394 1.929524 39 H 5.196229 3.508273 4.763608 11.353379 2.707018 40 H 7.574477 5.860597 5.259314 14.997495 4.724718 41 H 7.517725 5.178751 5.468238 13.819568 4.711136 42 H 6.390468 3.226983 2.153410 12.946307 3.905667 43 H 3.358200 7.254497 8.675258 7.739536 5.764964 44 H 7.139405 2.102542 2.149114 11.998583 4.873255 45 H 4.092934 8.328535 10.065667 5.636321 7.080220 46 H 2.449495 5.704109 7.892162 5.655194 4.724501 47 H 5.836268 9.723331 11.632866 3.489453 8.857163 48 H 4.844457 7.616770 9.834521 3.491473 7.135373 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904662 3.063782 0.000000 15 C 1.502587 2.887638 3.853119 2.488858 0.000000 16 C 3.165199 3.069467 1.395165 3.837526 4.485199 17 C 3.556420 3.638537 1.395847 3.606751 4.887928 18 C 3.664612 4.392011 5.858034 4.277847 2.217055 19 C 4.446396 4.371228 2.449705 4.860300 5.826879 20 C 4.736301 4.795443 2.440053 4.672048 6.148679 21 C 4.801584 2.524179 3.399560 5.990553 5.395926 22 C 3.912919 4.496533 6.151301 4.781156 2.437350 23 C 5.072635 5.065339 2.795507 5.186945 6.519529 24 C 4.923101 5.511403 6.978111 5.317732 3.577391 25 C 5.569731 3.464775 4.004733 6.468795 6.134985 26 C 6.153056 6.667063 8.284594 6.581825 4.722003 27 C 5.197011 5.739704 6.963644 5.365277 4.113419 28 C 7.342571 7.790702 9.377597 7.654234 5.969713 29 C 6.558451 7.010500 8.228399 6.631744 5.498995 30 C 7.519750 7.943315 9.356044 7.678944 6.297372 31 C 8.893006 9.265025 10.649489 8.982315 7.707816 32 H 1.094997 2.809819 2.634734 2.155971 2.114427 33 H 2.845450 1.092538 3.455275 4.184007 2.615301 34 H 2.743733 1.088848 2.863500 4.219226 3.066965 35 H 2.162769 4.182372 3.526790 1.090940 2.737021 36 H 2.169427 4.236193 2.690359 1.093214 3.441812 37 H 2.165375 4.704509 4.009721 1.093110 2.733861 38 H 3.224698 2.416606 2.705439 3.781912 3.728798 39 H 3.738427 3.884114 2.130353 3.602689 4.903383 40 H 5.164055 5.049727 3.426894 5.648159 6.477667 41 H 5.618506 5.708880 3.426470 5.373868 7.003758 42 H 4.965351 2.862822 3.707322 6.236379 5.560429 43 H 4.949911 5.357357 7.149919 5.830905 3.498428 44 H 6.419686 4.447501 4.797078 7.182644 6.979110 45 H 6.339451 6.858969 8.567862 6.881400 4.849461 46 H 4.541322 5.121098 6.101671 4.615235 3.704759 47 H 8.284761 8.705059 10.370764 8.626216 6.868526 48 H 7.023316 7.435478 8.466979 6.967716 6.132943 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616030 6.749813 0.000000 19 C 1.385722 2.785943 7.979244 0.000000 20 C 2.761551 1.391879 8.094452 2.428196 0.000000 21 C 3.429712 4.095822 6.828503 4.139473 4.715394 22 C 6.643322 7.240924 1.373288 8.005499 8.520449 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875251 7.707174 1.467795 9.227322 9.083148 25 C 4.593733 4.088108 7.273525 5.190190 4.735613 26 C 9.101699 9.074445 2.508412 10.468753 10.447211 27 C 8.045003 7.455841 2.477828 9.343376 8.831469 28 C 10.286779 10.054017 3.777594 11.643895 11.437166 29 C 9.360591 8.614052 3.757830 10.638870 9.975598 30 C 10.406336 9.851861 4.267278 11.724815 11.227261 31 C 11.745588 11.060555 5.696125 13.047278 12.423225 32 H 2.754887 3.848762 4.315792 3.986370 4.821229 33 H 4.123030 4.469497 3.599327 5.447253 5.719865 34 H 2.911266 4.165842 4.695171 4.192890 5.161630 35 H 4.560448 3.809856 4.072288 5.582867 4.971197 36 H 3.376465 2.978579 5.339534 4.162200 3.832164 37 H 4.562152 4.610642 4.326318 5.529880 5.567493 38 H 3.982747 2.872300 4.854446 5.031113 4.184327 39 H 3.354378 1.084380 6.522290 3.870260 2.149936 40 H 2.154407 3.869730 8.646835 1.083833 3.414361 41 H 3.846042 2.167133 8.856195 3.403967 1.084588 42 H 3.335968 4.593889 7.095322 3.970962 5.093082 43 H 7.561442 8.276800 2.219178 8.915180 9.544858 44 H 5.474705 4.613417 7.991516 5.950011 5.147248 45 H 9.242325 9.483047 2.740986 10.614335 10.832005 46 H 7.264355 6.481493 2.664157 8.516914 7.845694 47 H 11.229210 11.091930 4.655977 12.595954 12.474302 48 H 9.687005 8.682670 4.627605 10.907045 10.007189 21 22 23 24 25 21 C 0.000000 22 C 6.845018 0.000000 23 C 4.711871 8.830620 0.000000 24 C 7.844051 2.536933 9.742251 0.000000 25 C 2.088776 7.646940 5.229338 7.989447 0.000000 26 C 8.942872 3.031955 11.056213 1.403336 9.161434 27 C 7.959677 3.767483 9.665134 1.403399 7.749107 28 C 9.986213 4.413396 12.144654 2.424900 9.992359 29 C 9.112974 4.950858 10.887359 2.425464 8.710178 30 C 10.065897 5.213674 12.071550 2.799734 9.789983 31 C 11.299374 6.618852 13.330889 4.228608 10.873365 32 H 4.795737 4.234699 4.850848 5.688860 5.923263 33 H 3.249446 3.771199 6.102928 4.611404 3.889073 34 H 2.646912 4.481975 5.145517 5.960066 4.132205 35 H 6.301960 4.868514 5.727046 4.860574 6.450385 36 H 5.962348 5.803523 4.328049 6.373972 6.413512 37 H 6.875231 4.699531 5.950563 5.373721 7.496194 38 H 3.673776 5.579362 5.080079 5.528090 3.133728 39 H 4.563261 7.204529 3.375758 7.307357 4.117119 40 H 4.626071 8.524123 2.163802 9.959952 5.920971 41 H 5.528886 9.387539 2.146254 9.745191 5.216000 42 H 1.080780 6.910106 4.801619 8.229478 3.148697 43 H 7.575054 1.081149 9.802907 2.946125 8.440420 44 H 3.133947 8.478221 5.777482 8.570755 1.081153 45 H 9.127078 2.741343 11.320246 2.164145 9.570406 46 H 7.298389 4.026479 8.742707 2.147549 6.978180 47 H 10.871462 5.079606 13.145592 3.409910 10.937024 48 H 9.411745 5.892248 11.021984 3.410703 8.778723 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451781 2.452174 1.428874 32 H 6.811246 6.131953 8.076767 7.510298 8.385449 33 H 5.716853 4.881252 6.806519 6.119109 6.982144 34 H 7.005528 6.401355 8.222850 7.713049 8.537728 35 H 6.182648 4.657985 7.120298 5.838321 6.975608 36 H 7.659287 6.337855 8.712960 7.571423 8.677651 37 H 6.512137 5.578384 7.609187 6.822792 7.747742 38 H 6.868401 5.147642 7.712175 6.221599 7.433819 39 H 8.701822 6.876638 9.572250 7.940963 9.237191 40 H 11.144836 10.183126 12.369365 11.506605 12.538451 41 H 11.132183 9.361908 12.046637 10.424368 11.727791 42 H 9.263507 8.506409 10.389220 9.718011 10.598583 43 H 2.930085 4.310258 4.261863 5.311699 5.293940 44 H 9.745320 8.179928 10.467818 9.022090 10.139190 45 H 1.085407 3.406571 2.133993 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784345 0.000000 33 H 8.295840 3.306842 0.000000 34 H 9.899910 2.580933 1.778832 0.000000 35 H 8.215261 3.061754 4.278849 4.722921 0.000000 36 H 9.952611 2.503039 4.740268 4.524237 1.775892 37 H 9.054228 2.485512 4.903853 4.855916 1.774415 38 H 8.597674 4.033055 2.560413 3.472970 3.480697 39 H 10.376850 4.299989 4.507259 4.624596 3.483921 40 H 13.887862 4.520677 6.126481 4.665789 6.465085 41 H 12.858138 5.798298 6.571790 6.165778 5.526640 42 H 11.880142 4.722921 3.644499 2.545668 6.708005 43 H 6.628318 5.173743 4.587978 5.247669 5.931141 44 H 11.127892 6.856595 4.778550 5.183768 7.046708 45 H 4.583594 6.844436 5.935866 7.032720 6.641505 46 H 4.599186 5.558206 4.377913 5.886672 3.815773 47 H 2.672599 8.958697 7.704843 9.070983 8.136045 48 H 2.673289 8.038510 6.602228 8.237616 6.064542 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115725 4.659048 2.402305 0.000000 40 H 4.978523 6.192722 6.007483 4.954014 0.000000 41 H 4.495347 6.265489 4.738734 2.502601 4.302423 42 H 6.196395 7.013952 4.498288 5.230504 4.220438 43 H 6.849898 5.676933 6.556526 8.259575 9.368183 44 H 7.089110 8.242351 3.652968 4.475303 6.711747 45 H 7.968202 6.712111 7.407094 9.221818 11.202935 46 H 5.510476 4.979231 4.222242 5.847619 9.407412 47 H 9.698093 8.517431 8.749435 10.635273 13.285140 48 H 7.818955 7.243530 6.302849 7.904259 11.831360 41 42 43 44 45 41 H 0.000000 42 H 5.995965 0.000000 43 H 10.430389 7.574245 0.000000 44 H 5.422319 4.165623 9.274265 0.000000 45 H 11.588940 9.326840 2.285476 10.236620 0.000000 46 H 8.331789 7.908106 4.774928 7.380630 4.298010 47 H 13.104214 11.229847 4.720155 11.421555 2.460726 48 H 10.349790 10.106474 6.331270 8.969740 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865576 0.0629279 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569324996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026357183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3455 3298. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2569 212. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 0.000000814 -0.000001514 -0.000001255 2 9 0.000000514 -0.000000829 0.000000572 3 9 -0.000000981 0.000000868 0.000001838 4 8 -0.000000455 0.000000717 -0.000000037 5 7 -0.000000412 -0.000000179 0.000001611 6 7 0.000000053 -0.000000282 -0.000000827 7 7 0.000000310 0.000000070 0.000001893 8 7 0.000000263 -0.000000060 0.000002898 9 7 -0.000000682 0.000000655 -0.000002412 10 6 -0.000000156 -0.000000156 0.000000991 11 6 0.000000180 0.000000075 -0.000000627 12 6 0.000000645 -0.000000423 0.000000746 13 6 -0.000000180 0.000000387 0.000000489 14 6 -0.000000400 0.000000331 -0.000000923 15 6 0.000000318 -0.000000434 -0.000000871 16 6 0.000000436 -0.000000220 0.000001365 17 6 -0.000000554 0.000001046 0.000001180 18 6 0.000000408 -0.000000547 -0.000001373 19 6 -0.000000355 0.000000040 0.000001099 20 6 -0.000000974 0.000001106 0.000001505 21 6 0.000001167 -0.000000891 0.000002639 22 6 0.000000879 -0.000001313 -0.000001371 23 6 0.000000358 0.000000831 0.000001728 24 6 0.000000190 -0.000000445 -0.000001736 25 6 -0.000000165 0.000000084 0.000003254 26 6 0.000000411 -0.000000743 -0.000002186 27 6 -0.000000480 0.000000301 -0.000001223 28 6 0.000000048 -0.000000589 -0.000002208 29 6 -0.000000409 0.000000595 -0.000001501 30 6 -0.000000203 0.000000176 -0.000002091 31 6 -0.000000093 0.000000604 -0.000002463 32 1 0.000000318 -0.000000539 -0.000000424 33 1 0.000000368 -0.000000558 0.000000726 34 1 0.000000566 -0.000001120 0.000000738 35 1 -0.000000602 0.000000888 -0.000001024 36 1 -0.000000530 0.000000706 -0.000000769 37 1 -0.000000265 0.000000289 -0.000001711 38 1 -0.000000270 0.000000775 0.000001046 39 1 -0.000000815 0.000001335 0.000001068 40 1 0.000000399 -0.000000367 0.000001522 41 1 -0.000001085 0.000001744 0.000001708 42 1 0.000000622 -0.000000996 0.000002383 43 1 0.000001188 -0.000001715 -0.000001763 44 1 -0.000000305 0.000000650 0.000003265 45 1 0.000000717 -0.000001358 -0.000002270 46 1 -0.000000445 0.000000666 -0.000001073 47 1 0.000000476 -0.000000830 -0.000002649 48 1 -0.000000833 0.000001169 -0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000092 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= -5.00D-12 DEPred=-2.98D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00264 0.00350 0.00387 0.00590 Eigenvalues --- 0.00734 0.01009 0.01260 0.01453 0.01519 Eigenvalues --- 0.01817 0.01909 0.01917 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02172 Eigenvalues --- 0.02181 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02410 Eigenvalues --- 0.02465 0.02511 0.02558 0.02790 0.04046 Eigenvalues --- 0.04862 0.05117 0.05213 0.05596 0.05649 Eigenvalues --- 0.05689 0.05796 0.06144 0.06647 0.06953 Eigenvalues --- 0.07827 0.08039 0.08451 0.09182 0.12671 Eigenvalues --- 0.14201 0.15117 0.15548 0.15962 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16014 Eigenvalues --- 0.16067 0.16083 0.16255 0.16473 0.17176 Eigenvalues --- 0.17494 0.19923 0.20785 0.21740 0.22090 Eigenvalues --- 0.22608 0.22741 0.23205 0.23831 0.24042 Eigenvalues --- 0.24491 0.24754 0.24930 0.24988 0.25080 Eigenvalues --- 0.25253 0.25648 0.25879 0.26624 0.27406 Eigenvalues --- 0.28434 0.28818 0.29790 0.31427 0.32176 Eigenvalues --- 0.32740 0.33712 0.34214 0.34418 0.34446 Eigenvalues --- 0.34464 0.34599 0.34860 0.35248 0.35339 Eigenvalues --- 0.35361 0.35375 0.35466 0.35516 0.35555 Eigenvalues --- 0.35855 0.35917 0.36036 0.36067 0.36545 Eigenvalues --- 0.37322 0.41245 0.41826 0.42332 0.42788 Eigenvalues --- 0.43951 0.44785 0.45031 0.45455 0.45922 Eigenvalues --- 0.46519 0.46639 0.47071 0.47477 0.47635 Eigenvalues --- 0.49040 0.49469 0.49806 0.50419 0.52444 Eigenvalues --- 0.53041 0.53830 0.55233 0.57362 0.60804 Eigenvalues --- 0.63380 0.67179 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.16586408D-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: 0.38724 0.61276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 -0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90066 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 -0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12132 0.00000 -0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 -0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 0.00000 2.07401 A47 2.20714 -0.00000 -0.00000 0.00000 -0.00000 2.20714 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06673 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 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0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 -0.00000 0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 -0.00000 0.00000 2.10199 A77 2.09156 -0.00000 -0.00000 0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 -0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 -0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 -0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 -0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 -0.00000 0.00000 0.00000 0.00520 D2 -3.12439 -0.00000 -0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 -0.00000 0.00000 0.00000 -0.00452 D4 3.12568 -0.00000 -0.00001 0.00000 -0.00001 3.12568 D5 -2.84976 0.00000 0.00001 0.00000 0.00001 -2.84975 D6 -0.76545 0.00000 0.00001 0.00000 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.247763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645130 2.625601 2 9 0 -3.560384 -0.997031 1.758462 3 9 0 -6.956536 -0.901356 -1.468949 4 8 0 -0.770052 0.266339 -1.211781 5 7 0 -2.127422 1.985369 0.758447 6 7 0 1.553466 -1.072886 0.258502 7 7 0 -1.847163 2.694290 -0.356562 8 7 0 -3.715138 3.485896 0.629601 9 7 0 8.604806 0.948081 -1.738065 10 6 0 -1.495740 -0.219740 -0.106952 11 6 0 -0.874990 -1.587784 0.300826 12 6 0 -1.371153 0.792302 1.060044 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802826 -2.540055 -0.894127 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933701 -0.792080 0.472928 17 6 0 -3.419118 -0.217997 -1.772635 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960553 0.168006 20 6 0 -4.754760 -0.376487 -2.130784 21 6 0 -3.248281 2.459370 1.322258 22 6 0 2.407036 -1.242424 2.403199 23 6 0 -5.662748 -0.745292 -1.148044 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827859 3.582712 -0.387810 26 6 0 5.135989 -0.650103 1.222209 27 6 0 3.975508 -0.100882 -0.826457 28 6 0 6.337636 -0.258582 0.653769 29 6 0 5.172017 0.291822 -1.406252 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619460 -1.257424 32 1 0 -1.535685 -2.012695 1.063684 33 1 0 -0.318987 1.059883 1.182467 34 1 0 -1.749382 0.384424 1.996084 35 1 0 -0.130767 -2.138341 -1.653806 36 1 0 -1.793454 -2.675384 -1.336234 37 1 0 -0.427949 -3.516438 -0.576271 38 1 0 -0.979133 1.217327 -1.286368 39 1 0 -2.686996 0.064214 -2.521122 40 1 0 -5.989052 -1.246862 0.931378 41 1 0 -5.092928 -0.218757 -3.149162 42 1 0 -3.672768 2.036711 2.221845 43 1 0 3.089896 -1.218571 3.241062 44 1 0 -2.894435 4.325754 -1.170336 45 1 0 5.135242 -1.030724 2.238691 46 1 0 3.048585 -0.045171 -1.387248 47 1 0 7.260727 -0.322541 1.220864 48 1 0 5.194292 0.658933 -2.427388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550894 4.266661 6.300971 0.000000 5 N 4.998580 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058430 4.811632 7 N 5.874073 4.586317 6.346004 2.790432 1.350688 8 N 7.092961 4.625463 5.844532 4.736007 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067486 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370910 2.395154 3.813846 12 C 3.594500 2.912427 6.360879 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952462 4.125685 6.394052 2.824504 4.996500 15 C 1.749860 4.155263 7.831395 2.985433 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249444 9.941113 4.299883 5.628187 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563871 21 C 5.881044 3.497769 5.730311 4.168016 1.341226 22 C 1.713114 6.007163 10.138360 5.043642 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075406 5.078022 6.588551 25 C 7.018626 5.110492 6.190453 3.988963 2.087109 26 C 4.704941 8.719795 12.390908 6.453331 7.740666 27 C 4.966003 8.017141 10.980125 4.775318 6.641544 28 C 6.079132 9.986814 13.477911 7.367160 8.758052 29 C 6.285010 9.377174 12.187264 5.945306 7.799733 30 C 6.760639 10.285032 13.388224 7.151854 8.786921 31 C 8.185520 11.670912 14.634950 8.375267 10.025285 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249177 3.881922 7.411715 2.562341 2.075271 34 H 3.285813 2.290111 6.385463 3.356103 2.058563 35 H 4.398232 4.970758 6.939411 2.527165 5.177894 36 H 4.823028 3.939042 5.460971 3.117142 5.120727 37 H 3.893266 4.648714 7.089286 3.851014 5.910969 38 H 5.148863 4.564782 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330215 3.841814 40 H 6.966790 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600403 4.761935 5.377900 42 H 5.774120 3.070984 5.747811 4.832159 2.128911 43 H 2.450278 6.817141 11.100254 6.077168 6.606740 44 H 7.961938 6.111742 6.626652 4.581874 3.128245 45 H 4.438191 8.708942 12.648100 6.961367 8.002138 46 H 4.890286 7.381057 10.042021 3.835338 5.959711 47 H 6.784024 10.855431 14.481046 8.411774 9.678720 48 H 7.108609 9.844181 12.288032 6.099609 8.094224 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686508 12.799506 0.000000 10 C 3.187330 2.945738 4.381778 10.297833 0.000000 11 C 2.482803 4.439981 5.823809 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362116 1.549720 13 C 4.629039 3.311612 4.122958 11.725942 1.531752 14 C 3.005536 5.364511 6.864065 10.068906 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286419 12.850324 2.570504 17 C 5.439021 3.599683 4.424611 12.080384 2.544383 18 C 1.375573 5.977273 7.784101 6.859462 4.378855 19 C 6.829909 5.038111 4.734648 14.139405 3.860907 20 C 6.781399 4.586028 4.859890 13.430812 3.839489 21 C 6.055178 2.199263 1.323437 12.334718 3.505948 22 C 2.314529 6.419673 7.936225 7.769217 4.751673 23 C 7.359309 5.197678 4.985594 14.379803 4.327128 24 C 2.448262 6.698677 8.664250 5.391958 5.478791 25 C 6.425599 1.323645 1.353426 11.809755 4.038820 26 C 3.733891 7.902018 9.787753 4.832195 6.777293 27 C 2.826343 6.475900 8.609942 4.833400 5.519634 28 C 4.869046 8.759632 10.727532 3.509554 7.870323 29 C 4.210433 7.492836 9.660659 3.510671 6.812405 30 C 5.062384 8.579479 10.672155 2.592225 7.888491 31 C 6.457100 9.711891 11.821858 1.163351 9.204209 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984710 2.715735 4.210111 9.390213 2.164436 34 H 4.006463 3.298482 3.917984 11.021379 2.202750 35 H 2.762021 5.289913 7.049376 9.265168 2.817257 36 H 4.038942 5.458575 6.746758 11.018837 2.762237 37 H 3.254811 6.374604 7.828947 10.142601 3.496949 38 H 3.747767 1.949214 4.037705 9.598354 1.929525 39 H 5.196232 3.508267 4.763616 11.353378 2.707017 40 H 7.574470 5.860606 5.259348 14.997479 4.724718 41 H 7.517730 5.178750 5.468254 13.819574 4.711136 42 H 6.390448 3.226984 2.153410 12.946228 3.905678 43 H 3.358200 7.254511 8.675265 7.739529 5.764973 44 H 7.139378 2.102542 2.149113 11.998481 4.873259 45 H 4.092926 8.328568 10.065696 5.636323 7.080230 46 H 2.449505 5.703973 7.892025 5.655193 4.724460 47 H 5.836265 9.723332 11.632858 3.489454 8.857165 48 H 4.844462 7.616632 9.834370 3.491473 7.135335 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511377 6.978105 5.317743 3.577391 25 C 5.569735 3.464775 4.004747 6.468802 6.134983 26 C 6.153053 6.667063 8.284595 6.581817 4.722000 27 C 5.197016 5.739639 6.963626 5.365316 4.113421 28 C 7.342569 7.790690 9.377595 7.654234 5.969711 29 C 6.558455 7.010434 8.228381 6.631783 5.498997 30 C 7.519751 7.943274 9.356033 7.678965 6.297372 31 C 8.893007 9.264979 10.649477 8.982338 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648164 6.477662 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965363 2.862824 3.707338 6.236395 5.560431 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339442 6.858995 8.567869 6.881372 4.849454 46 H 4.541332 5.121005 6.101645 4.615299 3.704765 47 H 8.284757 8.705061 10.370766 8.626206 6.868523 48 H 7.023323 7.435391 8.466954 6.967771 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429735 4.095832 6.828483 4.139496 4.715406 22 C 6.643320 7.240933 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707175 1.467795 9.227315 9.083150 25 C 4.593753 4.088119 7.273506 5.190212 4.735627 26 C 9.101695 9.074450 2.508411 10.468750 10.447216 27 C 8.044982 7.455834 2.477827 9.343361 8.831466 28 C 10.286772 10.054020 3.777594 11.643890 11.437171 29 C 9.360570 8.614044 3.757830 10.638855 9.975594 30 C 10.406322 9.851859 4.267277 11.724805 11.227262 31 C 11.745572 11.060552 5.696125 13.047267 12.423225 32 H 2.754882 3.848762 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599309 5.447252 5.719865 34 H 2.911257 4.165833 4.695161 4.192880 5.161619 35 H 4.560452 3.809868 4.072293 5.582875 4.971212 36 H 3.376472 2.978587 5.339538 4.162210 3.832175 37 H 4.562154 4.610650 4.326326 5.529885 5.567503 38 H 3.982752 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335994 4.593899 7.095304 3.970986 5.093094 43 H 7.561441 8.276809 2.219177 8.915178 9.544866 44 H 5.474725 4.613429 7.991497 5.950034 5.147265 45 H 9.242327 9.483055 2.740984 10.614336 10.832011 46 H 7.264328 6.481480 2.664157 8.516894 7.845687 47 H 11.229207 11.091936 4.655977 12.595952 12.474308 48 H 9.686977 8.682657 4.627605 10.907025 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711888 8.830621 0.000000 24 C 7.844012 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229357 7.989406 0.000000 26 C 8.942864 3.031957 11.056214 1.403336 9.161427 27 C 7.959585 3.767479 9.665126 1.403399 7.749005 28 C 9.986188 4.413396 12.144654 2.424900 9.992333 29 C 9.112874 4.950853 10.887351 2.425464 8.710064 30 C 10.065830 5.213671 12.071546 2.799734 9.789909 31 C 11.299297 6.618850 13.330884 4.228608 10.873279 32 H 4.795749 4.234698 4.850845 5.688860 5.923270 33 H 3.249441 3.771207 6.102926 4.611371 3.889071 34 H 2.646911 4.481985 5.145506 5.960045 4.132204 35 H 6.301968 4.868511 5.727058 4.860586 6.450388 36 H 5.962365 5.803520 4.328061 6.373981 6.413523 37 H 6.875243 4.699523 5.950571 5.373739 7.496200 38 H 3.673777 5.579374 5.080084 5.528072 3.133727 39 H 4.563265 7.204540 3.375758 7.307362 4.117123 40 H 4.626095 8.524116 2.163803 9.959941 5.920995 41 H 5.528895 9.387548 2.146254 9.745197 5.216012 42 H 1.080780 6.910110 4.801636 8.229442 3.148696 43 H 7.575061 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478228 5.777504 8.570712 1.081153 45 H 9.127106 2.741348 11.320249 2.164144 9.570437 46 H 7.298266 4.026473 8.742695 2.147549 6.978038 47 H 10.871456 5.079608 13.145594 3.409910 10.937020 48 H 9.411613 5.892242 11.021972 3.410703 8.778569 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510303 8.385450 33 H 5.716852 4.881172 6.806505 6.119029 6.982095 34 H 7.005531 6.401299 8.222842 7.712991 8.537693 35 H 6.182639 4.658029 7.120297 5.838364 6.975630 36 H 7.659280 6.337890 8.712959 7.571460 8.677670 37 H 6.512127 5.578444 7.609189 6.822854 7.747776 38 H 6.868403 5.147587 7.712168 6.221542 7.433787 39 H 8.701831 6.876634 9.572257 7.940959 9.237193 40 H 11.144829 10.183108 12.369357 11.506586 12.538437 41 H 11.132191 9.361911 12.046645 10.424372 11.727797 42 H 9.263500 8.506325 10.389197 9.717919 10.598520 43 H 2.930088 4.310249 4.261863 5.311689 5.293934 44 H 9.745313 8.179821 10.467790 9.021969 10.139110 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306841 0.000000 34 H 9.899871 2.580933 1.778833 0.000000 35 H 8.215285 3.061753 4.278844 4.722918 0.000000 36 H 9.952633 2.503039 4.740266 4.524236 1.775893 37 H 9.054267 2.485512 4.903849 4.855915 1.774415 38 H 8.597637 4.033055 2.560415 3.472968 3.480696 39 H 10.376851 4.299989 4.507260 4.624587 3.483934 40 H 13.887847 4.520673 6.126479 4.665778 6.465092 41 H 12.858144 5.798298 6.571791 6.165767 5.526657 42 H 11.880070 4.722938 3.644495 2.545669 6.708018 43 H 6.628311 5.173742 4.587990 5.247683 5.931137 44 H 11.127799 6.856601 4.778549 5.183767 7.046711 45 H 4.583595 6.844426 5.935896 7.032748 6.641476 46 H 4.599186 5.558215 4.377799 5.886593 3.815848 47 H 2.672599 8.958693 7.704845 9.070988 8.136034 48 H 2.673289 8.038517 6.602125 8.237540 6.064604 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659057 2.402308 0.000000 40 H 4.978532 6.192725 6.007488 4.954014 0.000000 41 H 4.495359 6.265501 4.738739 2.502602 4.302423 42 H 6.196417 7.013969 4.498291 5.230509 4.220465 43 H 6.849894 5.676923 6.556540 8.259588 9.368177 44 H 7.089120 8.242356 3.652967 4.475308 6.711773 45 H 7.968176 6.712069 7.407115 9.221828 11.202932 46 H 5.510532 4.979324 4.222155 5.847609 9.407389 47 H 9.698083 8.517417 8.749440 10.635282 13.285135 48 H 7.819007 7.243614 6.302769 7.904250 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430398 7.574252 0.000000 44 H 5.422334 4.165623 9.274276 0.000000 45 H 11.588948 9.326868 2.285492 10.236651 0.000000 46 H 8.331789 7.907994 4.774917 7.380483 4.298010 47 H 13.104224 11.229841 4.720158 11.421550 2.460728 48 H 10.349792 10.106353 6.331258 8.969574 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569425207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026458244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000875 -0.000001394 -0.000001112 2 9 0.000000601 -0.000000849 0.000000753 3 9 -0.000000518 0.000000915 0.000001962 4 8 -0.000000414 0.000000650 0.000000406 5 7 0.000000318 -0.000000331 0.000001724 6 7 0.000000091 -0.000000192 -0.000001076 7 7 -0.000000058 0.000000225 0.000002106 8 7 0.000000221 -0.000000214 0.000003134 9 7 -0.000000556 0.000000681 -0.000002465 10 6 -0.000000025 0.000000083 0.000000464 11 6 0.000000091 -0.000000147 -0.000000508 12 6 0.000000399 -0.000000517 0.000000922 13 6 -0.000000142 0.000000299 0.000000817 14 6 -0.000000353 0.000000479 -0.000001028 15 6 0.000000254 -0.000000515 -0.000000864 16 6 0.000000162 -0.000000168 0.000000976 17 6 -0.000000630 0.000000995 0.000001078 18 6 0.000000430 -0.000000625 -0.000001386 19 6 0.000000013 0.000000018 0.000001336 20 6 -0.000000729 0.000001206 0.000001481 21 6 0.000000570 -0.000000679 0.000002462 22 6 0.000000813 -0.000001314 -0.000001468 23 6 -0.000000397 0.000000718 0.000001583 24 6 0.000000177 -0.000000363 -0.000001630 25 6 0.000000059 0.000000189 0.000002841 26 6 0.000000336 -0.000000774 -0.000002100 27 6 -0.000000310 0.000000290 -0.000001335 28 6 0.000000217 -0.000000530 -0.000002201 29 6 -0.000000543 0.000000593 -0.000001660 30 6 -0.000000230 0.000000182 -0.000002064 31 6 -0.000000310 0.000000505 -0.000002326 32 1 0.000000325 -0.000000533 -0.000000489 33 1 0.000000425 -0.000000629 0.000000685 34 1 0.000000714 -0.000001018 0.000000822 35 1 -0.000000617 0.000000846 -0.000001039 36 1 -0.000000514 0.000000724 -0.000000749 37 1 -0.000000270 0.000000293 -0.000001658 38 1 -0.000000388 0.000000676 0.000001006 39 1 -0.000000861 0.000001360 0.000000993 40 1 0.000000307 -0.000000361 0.000001449 41 1 -0.000001084 0.000001746 0.000001677 42 1 0.000000804 -0.000001090 0.000002374 43 1 0.000001099 -0.000001772 -0.000001696 44 1 -0.000000303 0.000000680 0.000003267 45 1 0.000000766 -0.000001293 -0.000002306 46 1 -0.000000461 0.000000637 -0.000001058 47 1 0.000000451 -0.000000814 -0.000002654 48 1 -0.000000801 0.000001133 -0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001110 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 0.000000019 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= 1.77D-11 DEPred=-5.25D-11 R=-3.38D-01 Trust test=-3.38D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00250 0.00353 0.00384 0.00594 Eigenvalues --- 0.00732 0.01014 0.01303 0.01459 0.01519 Eigenvalues --- 0.01815 0.01909 0.01924 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02172 Eigenvalues --- 0.02181 0.02196 0.02205 0.02212 0.02222 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02412 Eigenvalues --- 0.02473 0.02511 0.02559 0.02793 0.04051 Eigenvalues --- 0.04862 0.05132 0.05224 0.05605 0.05649 Eigenvalues --- 0.05689 0.05797 0.06175 0.06658 0.06944 Eigenvalues --- 0.07848 0.08052 0.08454 0.09184 0.12688 Eigenvalues --- 0.14310 0.15155 0.15620 0.15966 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16014 Eigenvalues --- 0.16063 0.16082 0.16264 0.16473 0.17193 Eigenvalues --- 0.17511 0.19932 0.20781 0.21861 0.22093 Eigenvalues --- 0.22640 0.22745 0.23224 0.23872 0.24035 Eigenvalues --- 0.24511 0.24743 0.24927 0.24988 0.25086 Eigenvalues --- 0.25243 0.25651 0.25880 0.26646 0.27404 Eigenvalues --- 0.28436 0.28852 0.29794 0.31431 0.32225 Eigenvalues --- 0.32749 0.33784 0.34212 0.34433 0.34450 Eigenvalues --- 0.34473 0.34600 0.34857 0.35273 0.35339 Eigenvalues --- 0.35358 0.35380 0.35466 0.35517 0.35555 Eigenvalues --- 0.35858 0.35917 0.36045 0.36082 0.36567 Eigenvalues --- 0.37311 0.41282 0.41884 0.42335 0.42806 Eigenvalues --- 0.43948 0.44835 0.45105 0.45452 0.45963 Eigenvalues --- 0.46518 0.46710 0.47078 0.47482 0.47651 Eigenvalues --- 0.49046 0.49481 0.49788 0.50503 0.52448 Eigenvalues --- 0.52995 0.53855 0.55239 0.57350 0.60861 Eigenvalues --- 0.63437 0.67242 1.26675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.84034971D-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: 0.87439 0.12561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 -0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.315365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645123 2.625603 2 9 0 -3.560386 -0.997036 1.758460 3 9 0 -6.956533 -0.901359 -1.468956 4 8 0 -0.770051 0.266345 -1.211776 5 7 0 -2.127427 1.985369 0.758453 6 7 0 1.553467 -1.072885 0.258503 7 7 0 -1.847167 2.694292 -0.356554 8 7 0 -3.715147 3.485892 0.629605 9 7 0 8.604810 0.948066 -1.738072 10 6 0 -1.495740 -0.219738 -0.106949 11 6 0 -0.874989 -1.587781 0.300827 12 6 0 -1.371157 0.792302 1.060049 13 6 0 -2.971508 -0.418695 -0.465825 14 6 0 -0.802824 -2.540050 -0.894127 15 6 0 0.486437 -1.413591 0.912337 16 6 0 -3.933702 -0.792082 0.472925 17 6 0 -3.419116 -0.217993 -1.772635 18 6 0 2.652044 -0.969270 1.079840 19 6 0 -5.274919 -0.960557 0.168002 20 6 0 -4.754757 -0.376485 -2.130786 21 6 0 -3.248290 2.459365 1.322262 22 6 0 2.407037 -1.242417 2.403199 23 6 0 -5.662746 -0.745293 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827865 3.582713 -0.387803 26 6 0 5.135989 -0.650096 1.222210 27 6 0 3.975511 -0.100893 -0.826462 28 6 0 6.337637 -0.258578 0.653769 29 6 0 5.172021 0.291808 -1.406258 30 6 0 6.360804 0.216220 -0.666405 31 6 0 7.597647 0.619449 -1.257429 32 1 0 -1.535683 -2.012694 1.063684 33 1 0 -0.318992 1.059885 1.182474 34 1 0 -1.749387 0.384422 1.996087 35 1 0 -0.130766 -2.138334 -1.653807 36 1 0 -1.793452 -2.675380 -1.336234 37 1 0 -0.427945 -3.516433 -0.576273 38 1 0 -0.979133 1.217333 -1.286362 39 1 0 -2.686993 0.064221 -2.521121 40 1 0 -5.989052 -1.246869 0.931372 41 1 0 -5.092924 -0.218753 -3.149165 42 1 0 -3.672777 2.036704 2.221846 43 1 0 3.089897 -1.218564 3.241063 44 1 0 -2.894441 4.325756 -1.170328 45 1 0 5.135242 -1.030708 2.238696 46 1 0 3.048589 -0.045187 -1.387255 47 1 0 7.260727 -0.322532 1.220866 48 1 0 5.194297 0.658911 -2.427397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550891 4.266661 6.300971 0.000000 5 N 4.998576 3.456606 6.051017 2.946067 0.000000 6 N 2.562269 5.329833 8.685254 3.058430 4.811637 7 N 5.874068 4.586317 6.346004 2.790432 1.350688 8 N 7.092958 4.625463 5.844528 4.736005 2.188384 9 N 9.346486 12.806293 15.673168 9.414338 11.067500 10 C 3.817423 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370910 2.395154 3.813846 12 C 3.594496 2.912427 6.360879 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826809 14 C 3.952464 4.125683 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831395 2.985432 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615596 2.750762 3.595785 18 C 2.537308 6.249446 9.941113 4.299882 5.628190 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358248 4.139528 4.563871 21 C 5.881041 3.497768 5.730308 4.168015 1.341226 22 C 1.713114 6.007165 10.138360 5.043639 5.803892 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616413 11.075406 5.078022 6.588558 25 C 7.018621 5.110492 6.190451 3.988963 2.087109 26 C 4.704941 8.719798 12.390908 6.453330 7.740669 27 C 4.966003 8.017146 10.980125 4.775321 6.641558 28 C 6.079132 9.986817 13.477911 7.367159 8.758057 29 C 6.285011 9.377179 12.187264 5.945309 7.799748 30 C 6.760639 10.285036 13.388224 7.151856 8.786932 31 C 8.185521 11.670917 14.634950 8.375269 10.025297 32 H 2.798285 2.369324 6.085634 3.310276 4.053126 33 H 3.249172 3.881922 7.411715 2.562341 2.075271 34 H 3.285811 2.290112 6.385463 3.356103 2.058563 35 H 4.398234 4.970756 6.939408 2.527165 5.177893 36 H 4.823029 3.939039 5.460969 3.117144 5.120726 37 H 3.893269 4.648712 7.089285 3.851014 5.910969 38 H 5.148859 4.564782 6.344408 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330216 3.841813 40 H 6.966792 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377899 42 H 5.774118 3.070983 5.747807 4.832158 2.128911 43 H 2.450278 6.817143 11.100255 6.077164 6.606739 44 H 7.961934 6.111742 6.626650 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961364 8.002137 46 H 4.890286 7.381063 10.042021 3.835344 5.959729 47 H 6.784024 10.855434 14.481046 8.411773 9.678723 48 H 7.108609 9.844187 12.288032 6.099614 8.094243 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686521 12.799523 0.000000 10 C 3.187331 2.945738 4.381777 10.297837 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362127 1.549720 13 C 4.629040 3.311612 4.122956 11.725945 1.531752 14 C 3.005535 5.364511 6.864063 10.068901 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498532 4.146863 4.286417 12.850327 2.570504 17 C 5.439021 3.599683 4.424607 12.080385 2.544383 18 C 1.375573 5.977275 7.784106 6.859463 4.378856 19 C 6.829910 5.038112 4.734646 14.139408 3.860907 20 C 6.781398 4.586028 4.859887 13.430811 3.839489 21 C 6.055183 2.199263 1.323437 12.334733 3.505947 22 C 2.314529 6.419671 7.936225 7.769218 4.751672 23 C 7.359309 5.197678 4.985591 14.379804 4.327128 24 C 2.448262 6.698683 8.664258 5.391958 5.478793 25 C 6.425603 1.323645 1.353426 11.809770 4.038820 26 C 3.733892 7.902019 9.787757 4.832195 6.777294 27 C 2.826342 6.475913 8.609957 4.833400 5.519639 28 C 4.869046 8.759635 10.727539 3.509554 7.870324 29 C 4.210433 7.492851 9.660676 3.510672 6.812410 30 C 5.062384 8.579489 10.672169 2.592225 7.888494 31 C 6.457100 9.711903 11.821873 1.163351 9.204212 32 H 3.327823 4.926441 5.930677 10.929114 2.141651 33 H 2.984717 2.715734 4.210112 9.390226 2.164436 34 H 4.006468 3.298482 3.917984 11.021390 2.202750 35 H 2.762020 5.289913 7.049374 9.265164 2.817257 36 H 4.038941 5.458575 6.746755 11.018833 2.762237 37 H 3.254808 6.374604 7.828945 10.142593 3.496949 38 H 3.747768 1.949214 4.037704 9.598360 1.929525 39 H 5.196232 3.508267 4.763613 11.353377 2.707017 40 H 7.574471 5.860607 5.259347 14.997482 4.724718 41 H 7.517729 5.178749 5.468250 13.819572 4.711136 42 H 6.390453 3.226984 2.153410 12.946244 3.905676 43 H 3.358199 7.254508 8.675266 7.739531 5.764972 44 H 7.139381 2.102542 2.149113 11.998496 4.873259 45 H 4.092927 8.328564 10.065695 5.636323 7.080229 46 H 2.449504 5.703992 7.892044 5.655194 4.724466 47 H 5.836265 9.723334 11.632863 3.489454 8.857166 48 H 4.844462 7.616651 9.834392 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556423 3.638534 1.395847 3.606759 4.887931 18 C 3.664612 4.392002 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826878 20 C 4.736304 4.795439 2.440053 4.672057 6.148683 21 C 4.801591 2.524179 3.399573 5.990562 5.395926 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511383 6.978106 5.317741 3.577391 25 C 5.569734 3.464775 4.004746 6.468801 6.134983 26 C 6.153053 6.667066 8.284595 6.581817 4.722000 27 C 5.197015 5.739650 6.963629 5.365310 4.113421 28 C 7.342569 7.790695 9.377596 7.654233 5.969711 29 C 6.558454 7.010446 8.228383 6.631777 5.498997 30 C 7.519751 7.943283 9.356035 7.678961 6.297372 31 C 8.893007 9.264989 10.649479 8.982334 7.707817 32 H 1.094997 2.809819 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615296 34 H 2.743732 1.088849 2.863492 4.219225 3.066965 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738430 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648161 6.477663 41 H 5.618510 5.708876 3.426470 5.373879 7.003763 42 H 4.965362 2.862824 3.707336 6.236393 5.560433 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419688 4.447502 4.797091 7.182648 6.979107 45 H 6.339443 6.858994 8.567869 6.881375 4.849455 46 H 4.541331 5.121020 6.101648 4.615290 3.704764 47 H 8.284757 8.705064 10.370767 8.626207 6.868523 48 H 7.023322 7.435406 8.466957 6.967763 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429734 4.095829 6.828488 4.139494 4.715403 22 C 6.643321 7.240932 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227316 9.083150 25 C 4.593752 4.088117 7.273509 5.190211 4.735625 26 C 9.101696 9.074450 2.508411 10.468752 10.447215 27 C 8.044985 7.455834 2.477827 9.343363 8.831466 28 C 10.286774 10.054020 3.777594 11.643891 11.437170 29 C 9.360573 8.614045 3.757830 10.638857 9.975594 30 C 10.406325 9.851859 4.267278 11.724807 11.227262 31 C 11.745575 11.060552 5.696125 13.047269 12.423225 32 H 2.754883 3.848763 4.315791 3.986368 4.821230 33 H 4.123029 4.469498 3.599314 5.447252 5.719865 34 H 2.911257 4.165833 4.695166 4.192880 5.161619 35 H 4.560450 3.809866 4.072292 5.582872 4.971209 36 H 3.376469 2.978587 5.339537 4.162206 3.832175 37 H 4.562152 4.610650 4.326324 5.529883 5.567503 38 H 3.982752 2.872305 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335991 4.593896 7.095310 3.970983 5.093090 43 H 7.561442 8.276808 2.219177 8.915179 9.544865 44 H 5.474724 4.613427 7.991499 5.950034 5.147263 45 H 9.242327 9.483054 2.740984 10.614337 10.832010 46 H 7.264331 6.481481 2.664157 8.516896 7.845687 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686981 8.682658 4.627605 10.907028 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711886 8.830622 0.000000 24 C 7.844020 2.536932 9.742249 0.000000 25 C 2.088776 7.646945 5.229355 7.989412 0.000000 26 C 8.942868 3.031957 11.056214 1.403336 9.161429 27 C 7.959600 3.767479 9.665126 1.403399 7.749019 28 C 9.986195 4.413396 12.144654 2.424900 9.992338 29 C 9.112890 4.950854 10.887352 2.425464 8.710080 30 C 10.065842 5.213672 12.071547 2.799734 9.789920 31 C 11.299311 6.618850 13.330885 4.228608 10.873292 32 H 4.795748 4.234698 4.850847 5.688859 5.923270 33 H 3.249442 3.771207 6.102926 4.611379 3.889071 34 H 2.646911 4.481987 5.145506 5.960052 4.132204 35 H 6.301966 4.868512 5.727055 4.860584 6.450387 36 H 5.962363 5.803520 4.328058 6.373980 6.413522 37 H 6.875241 4.699523 5.950570 5.373735 7.496199 38 H 3.673776 5.579371 5.080084 5.528074 3.133726 39 H 4.563262 7.204539 3.375758 7.307361 4.117120 40 H 4.626094 8.524118 2.163803 9.959943 5.920995 41 H 5.528892 9.387547 2.146254 9.745196 5.216009 42 H 1.080780 6.910113 4.801632 8.229451 3.148696 43 H 7.575062 1.081149 9.802910 2.946122 8.440428 44 H 3.133947 8.478226 5.777503 8.570718 1.081153 45 H 9.127106 2.741347 11.320249 2.164144 9.570434 46 H 7.298284 4.026474 8.742696 2.147549 6.978057 47 H 10.871461 5.079608 13.145594 3.409910 10.937022 48 H 9.411633 5.892243 11.021973 3.410703 8.778590 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716855 4.881186 6.806510 6.119044 6.982106 34 H 7.005535 6.401310 8.222847 7.713003 8.537702 35 H 6.182640 4.658023 7.120297 5.838358 6.975627 36 H 7.659280 6.337885 8.712959 7.571454 8.677667 37 H 6.512127 5.578434 7.609186 6.822843 7.747769 38 H 6.868402 5.147594 7.712169 6.221549 7.433791 39 H 8.701829 6.876634 9.572256 7.940959 9.237192 40 H 11.144831 10.183111 12.369359 11.506589 12.538439 41 H 11.132189 9.361910 12.046643 10.424370 11.727795 42 H 9.263505 8.506339 10.389205 9.717935 10.598534 43 H 2.930088 4.310250 4.261863 5.311690 5.293935 44 H 9.745314 8.179835 10.467794 9.021985 10.139122 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295799 3.306840 0.000000 34 H 9.899881 2.580932 1.778833 0.000000 35 H 8.215281 3.061753 4.278846 4.722919 0.000000 36 H 9.952630 2.503039 4.740267 4.524235 1.775893 37 H 9.054259 2.485513 4.903850 4.855916 1.774415 38 H 8.597643 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299990 4.507260 4.624587 3.483932 40 H 13.887850 4.520673 6.126479 4.665779 6.465089 41 H 12.858142 5.798300 6.571791 6.165767 5.526654 42 H 11.880085 4.722937 3.644495 2.545669 6.708016 43 H 6.628312 5.173742 4.587989 5.247685 5.931138 44 H 11.127812 6.856601 4.778549 5.183768 7.046710 45 H 4.583595 6.844427 5.935895 7.032749 6.641479 46 H 4.599187 5.558214 4.377818 5.886607 3.815838 47 H 2.672600 8.958693 7.704849 9.070993 8.136034 48 H 2.673289 8.038516 6.602144 8.237554 6.064595 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115732 4.659057 2.402308 0.000000 40 H 4.978528 6.192723 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738739 2.502602 4.302423 42 H 6.196413 7.013967 4.498290 5.230507 4.220462 43 H 6.849895 5.676924 6.556537 8.259586 9.368179 44 H 7.089119 8.242356 3.652966 4.475305 6.711773 45 H 7.968178 6.712073 7.407111 9.221827 11.202934 46 H 5.510525 4.979310 4.222166 5.847609 9.407392 47 H 9.698083 8.517417 8.749439 10.635280 13.285136 48 H 7.819000 7.243601 6.302780 7.904250 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422331 4.165623 9.274274 0.000000 45 H 11.588947 9.326869 2.285490 10.236648 0.000000 46 H 8.331788 7.908012 4.774918 7.380502 4.298010 47 H 13.104222 11.229848 4.720158 11.421551 2.460728 48 H 10.349790 10.106373 6.331259 8.969596 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568389903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025422861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 879. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2149 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 879. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 2 cycles NFock= 2 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 0.000000886 -0.000001400 -0.000001088 2 9 0.000000596 -0.000000842 0.000000762 3 9 -0.000000532 0.000000918 0.000001962 4 8 -0.000000444 0.000000638 0.000000391 5 7 0.000000185 -0.000000282 0.000001833 6 7 0.000000105 -0.000000163 -0.000001093 7 7 0.000000003 0.000000160 0.000001995 8 7 0.000000272 -0.000000303 0.000003235 9 7 -0.000000628 0.000000686 -0.000002426 10 6 -0.000000015 0.000000045 0.000000462 11 6 0.000000040 -0.000000122 -0.000000523 12 6 0.000000394 -0.000000530 0.000000907 13 6 -0.000000179 0.000000295 0.000000803 14 6 -0.000000354 0.000000461 -0.000001038 15 6 0.000000301 -0.000000529 -0.000000859 16 6 0.000000148 -0.000000158 0.000000896 17 6 -0.000000588 0.000000988 0.000001141 18 6 0.000000354 -0.000000626 -0.000001419 19 6 0.000000063 0.000000031 0.000001375 20 6 -0.000000708 0.000001205 0.000001476 21 6 0.000000573 -0.000000667 0.000002466 22 6 0.000000816 -0.000001339 -0.000001428 23 6 -0.000000418 0.000000715 0.000001595 24 6 0.000000241 -0.000000363 -0.000001623 25 6 0.000000006 0.000000266 0.000002840 26 6 0.000000277 -0.000000811 -0.000002117 27 6 -0.000000350 0.000000299 -0.000001303 28 6 0.000000199 -0.000000625 -0.000002014 29 6 -0.000000694 0.000000626 -0.000001734 30 6 -0.000000336 0.000000159 -0.000002030 31 6 0.000000011 0.000000588 -0.000002481 32 1 0.000000343 -0.000000536 -0.000000496 33 1 0.000000442 -0.000000618 0.000000689 34 1 0.000000713 -0.000001017 0.000000814 35 1 -0.000000615 0.000000847 -0.000001034 36 1 -0.000000506 0.000000727 -0.000000740 37 1 -0.000000272 0.000000300 -0.000001654 38 1 -0.000000380 0.000000677 0.000001001 39 1 -0.000000855 0.000001350 0.000000999 40 1 0.000000306 -0.000000354 0.000001444 41 1 -0.000001096 0.000001743 0.000001661 42 1 0.000000841 -0.000001041 0.000002309 43 1 0.000001100 -0.000001772 -0.000001699 44 1 -0.000000293 0.000000677 0.000003256 45 1 0.000000776 -0.000001305 -0.000002331 46 1 -0.000000450 0.000000655 -0.000001051 47 1 0.000000498 -0.000000818 -0.000002672 48 1 -0.000000777 0.000001169 -0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000047 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= -6.37D-11 DEPred=-1.32D-12 R= 4.84D+01 Trust test= 4.84D+01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00273 0.00345 0.00384 0.00585 Eigenvalues --- 0.00736 0.01010 0.01259 0.01455 0.01519 Eigenvalues --- 0.01819 0.01909 0.01917 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02167 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02411 Eigenvalues --- 0.02467 0.02511 0.02560 0.02791 0.04048 Eigenvalues --- 0.04863 0.05111 0.05218 0.05590 0.05648 Eigenvalues --- 0.05689 0.05793 0.06140 0.06644 0.06955 Eigenvalues --- 0.07812 0.08034 0.08448 0.09183 0.12645 Eigenvalues --- 0.14130 0.15116 0.15575 0.15957 0.15998 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16060 0.16085 0.16260 0.16474 0.17179 Eigenvalues --- 0.17483 0.19923 0.20799 0.21793 0.22087 Eigenvalues --- 0.22618 0.22739 0.23184 0.23850 0.24010 Eigenvalues --- 0.24488 0.24752 0.24931 0.24988 0.25081 Eigenvalues --- 0.25256 0.25643 0.25877 0.26625 0.27406 Eigenvalues --- 0.28440 0.28830 0.29785 0.31428 0.32191 Eigenvalues --- 0.32744 0.33741 0.34214 0.34416 0.34439 Eigenvalues --- 0.34455 0.34597 0.34862 0.35219 0.35340 Eigenvalues --- 0.35352 0.35376 0.35466 0.35516 0.35555 Eigenvalues --- 0.35851 0.35911 0.36041 0.36067 0.36557 Eigenvalues --- 0.37375 0.41269 0.42057 0.42331 0.42794 Eigenvalues --- 0.43850 0.44805 0.45042 0.45449 0.45864 Eigenvalues --- 0.46510 0.46634 0.47015 0.47474 0.47637 Eigenvalues --- 0.49031 0.49477 0.49798 0.50425 0.52439 Eigenvalues --- 0.52963 0.53832 0.55178 0.57364 0.60802 Eigenvalues --- 0.63326 0.67247 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.47467803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51416431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000055 0.000004 NO Predicted change in Energy=-2.303963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645154 2.625602 2 9 0 -3.560376 -0.997007 1.758476 3 9 0 -6.956548 -0.901347 -1.468915 4 8 0 -0.770055 0.266308 -1.211801 5 7 0 -2.127398 1.985370 0.758416 6 7 0 1.553460 -1.072894 0.258505 7 7 0 -1.847137 2.694277 -0.356602 8 7 0 -3.715101 3.485910 0.629560 9 7 0 8.604788 0.948146 -1.738038 10 6 0 -1.495738 -0.219754 -0.106961 11 6 0 -0.874995 -1.587796 0.300830 12 6 0 -1.371138 0.792301 1.060023 13 6 0 -2.971510 -0.418705 -0.465822 14 6 0 -0.802836 -2.540080 -0.894113 15 6 0 0.486432 -1.413609 0.912338 16 6 0 -3.933700 -0.792069 0.472941 17 6 0 -3.419127 -0.218018 -1.772632 18 6 0 2.652038 -0.969284 1.079841 19 6 0 -5.274922 -0.960536 0.168030 20 6 0 -4.754772 -0.376503 -2.130770 21 6 0 -3.248251 2.459387 1.322227 22 6 0 2.407034 -1.242444 2.403199 23 6 0 -5.662756 -0.745288 -1.148020 24 6 0 3.938450 -0.572861 0.494681 25 6 0 -2.827825 3.582708 -0.387855 26 6 0 5.135991 -0.650172 1.222189 27 6 0 3.975487 -0.100799 -0.826423 28 6 0 6.337636 -0.258635 0.653755 29 6 0 5.171994 0.291922 -1.406212 30 6 0 6.360788 0.216260 -0.666385 31 6 0 7.597628 0.619511 -1.257401 32 1 0 -1.535692 -2.012697 1.063692 33 1 0 -0.318969 1.059875 1.182437 34 1 0 -1.749364 0.384436 1.996069 35 1 0 -0.130774 -2.138378 -1.653796 36 1 0 -1.793465 -2.675407 -1.336220 37 1 0 -0.427966 -3.516462 -0.576248 38 1 0 -0.979124 1.217298 -1.286395 39 1 0 -2.687007 0.064178 -2.521127 40 1 0 -5.989051 -1.246830 0.931410 41 1 0 -5.092945 -0.218784 -3.149149 42 1 0 -3.672737 2.036742 2.221820 43 1 0 3.089896 -1.218589 3.241061 44 1 0 -2.894398 4.325742 -1.170390 45 1 0 5.135253 -1.030863 2.238645 46 1 0 3.048556 -0.045037 -1.387197 47 1 0 7.260736 -0.322647 1.220830 48 1 0 5.194258 0.659098 -2.427325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450889 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550909 4.266662 6.300970 0.000000 5 N 4.998596 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329822 8.685255 3.058428 4.811612 7 N 5.874090 4.586319 6.346009 2.790431 1.350688 8 N 7.092976 4.625466 5.844536 4.736005 2.188384 9 N 9.346484 12.806267 15.673169 9.414325 11.067427 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370910 2.395155 3.813846 12 C 3.594515 2.912426 6.360879 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952454 4.125692 6.394060 2.824502 4.996500 15 C 1.749860 4.155258 7.831394 2.985439 4.290555 16 C 5.230958 1.354241 3.594490 3.737268 3.325416 17 C 6.230564 3.618770 3.615596 2.750760 3.595787 18 C 2.537307 6.249432 9.941111 4.299887 5.628171 19 C 6.549090 2.338913 2.347543 4.868563 4.351302 20 C 7.389890 4.115561 2.358248 4.139526 4.563873 21 C 5.881058 3.497770 5.730312 4.168015 1.341225 22 C 1.713114 6.007154 10.138357 5.043655 5.803893 23 C 7.500752 3.595982 1.342097 4.996591 4.856929 24 C 3.976586 7.616395 11.075405 5.078021 6.588521 25 C 7.018642 5.110495 6.190460 3.988962 2.087109 26 C 4.704941 8.719788 12.390909 6.453342 7.740671 27 C 4.966000 8.017114 10.980121 4.775296 6.641462 28 C 6.079131 9.986804 13.477913 7.367166 8.758043 29 C 6.285007 9.377147 12.187262 5.945283 7.799648 30 C 6.760636 10.285012 13.388224 7.151846 8.786872 31 C 8.185519 11.670891 14.634951 8.375258 10.025229 32 H 2.798281 2.369325 6.085629 3.310277 4.053129 33 H 3.249198 3.881921 7.411715 2.562343 2.075271 34 H 3.285824 2.290109 6.385461 3.356103 2.058564 35 H 4.398225 4.970764 6.939424 2.527163 5.177892 36 H 4.823022 3.939054 5.460982 3.117136 5.120728 37 H 3.893252 4.648719 7.089293 3.851013 5.910969 38 H 5.148877 4.564783 6.344412 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330213 3.841815 40 H 6.966783 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600402 4.761933 5.377901 42 H 5.774133 3.070984 5.747809 4.832158 2.128911 43 H 2.450280 6.817132 11.100251 6.077180 6.606742 44 H 7.961955 6.111745 6.626661 4.581872 3.128245 45 H 4.438191 8.708943 12.648100 6.961386 8.002178 46 H 4.890282 7.381023 10.042015 3.835295 5.959590 47 H 6.784024 10.855427 14.481049 8.411787 9.678731 48 H 7.108605 9.844148 12.288028 6.099575 8.094108 6 7 8 9 10 6 N 0.000000 7 N 5.112141 0.000000 8 N 6.976970 2.255768 0.000000 9 N 7.602106 10.686444 12.799431 0.000000 10 C 3.187322 2.945739 4.381778 10.297817 0.000000 11 C 2.482803 4.439980 5.823810 10.022688 1.556649 12 C 3.560148 2.418866 3.596525 10.362072 1.549720 13 C 4.629035 3.311615 4.122961 11.725933 1.531752 14 C 3.005544 5.364510 6.864067 10.068929 2.546298 15 C 1.296971 4.891879 6.460505 8.860592 2.528489 16 C 5.498525 4.146865 4.286423 12.850310 2.570504 17 C 5.439021 3.599687 4.424614 12.080383 2.544383 18 C 1.375573 5.977259 7.784084 6.859462 4.378851 19 C 6.829906 5.038115 4.734652 14.139396 3.860908 20 C 6.781400 4.586033 4.859894 13.430814 3.839489 21 C 6.055158 2.199263 1.323437 12.334651 3.505949 22 C 2.314530 6.419676 7.936225 7.769214 4.751676 23 C 7.359308 5.197682 4.985599 14.379801 4.327128 24 C 2.448262 6.698648 8.664217 5.391958 5.478782 25 C 6.425579 1.323645 1.353426 11.809681 4.038821 26 C 3.733887 7.902025 9.787758 4.832196 6.777295 27 C 2.826349 6.475811 8.609849 4.833401 5.519608 28 C 4.869043 8.759624 10.727522 3.509555 7.870321 29 C 4.210438 7.492742 9.660558 3.510672 6.812379 30 C 5.062385 8.579427 10.672096 2.592226 7.888477 31 C 6.457102 9.711832 11.821789 1.163351 9.204194 32 H 3.327824 4.926442 5.930680 10.929118 2.141651 33 H 2.984685 2.715733 4.210110 9.390160 2.164436 34 H 4.006444 3.298482 3.917985 11.021334 2.202750 35 H 2.762028 5.289911 7.049377 9.265192 2.817258 36 H 4.038948 5.458574 6.746762 11.018860 2.762236 37 H 3.254825 6.374603 7.828949 10.142639 3.496949 38 H 3.747756 1.949212 4.037704 9.598323 1.929526 39 H 5.196234 3.508271 4.763618 11.353381 2.707016 40 H 7.574465 5.860610 5.259352 14.997467 4.724718 41 H 7.517733 5.178755 5.468258 13.819582 4.711136 42 H 6.390429 3.226984 2.153410 12.946163 3.905678 43 H 3.358199 7.254515 8.675266 7.739522 5.764977 44 H 7.139359 2.102542 2.149113 11.998403 4.873260 45 H 4.092916 8.328610 10.065742 5.636325 7.080241 46 H 2.449517 5.703839 7.891892 5.655194 4.724419 47 H 5.836260 9.723347 11.632872 3.489455 8.857169 48 H 4.844470 7.616501 9.834230 3.491472 7.135301 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904660 3.063790 0.000000 15 C 1.502587 2.887631 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837537 4.485192 17 C 3.556423 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391983 5.858029 4.277856 2.217054 19 C 4.446397 4.371226 2.449705 4.860314 5.826875 20 C 4.736304 4.795440 2.440053 4.672063 6.148684 21 C 4.801592 2.524179 3.399576 5.990566 5.395921 22 C 3.912919 4.496542 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186961 6.519528 24 C 4.923101 5.511352 6.978100 5.317753 3.577390 25 C 5.569735 3.464774 4.004751 6.468802 6.134980 26 C 6.153048 6.667065 8.284596 6.581805 4.721996 27 C 5.197021 5.739573 6.963609 5.365355 4.113424 28 C 7.342566 7.790681 9.377594 7.654230 5.969709 29 C 6.558461 7.010368 8.228364 6.631823 5.499000 30 C 7.519753 7.943235 9.356024 7.678983 6.297372 31 C 8.893010 9.264937 10.649468 8.982360 7.707817 32 H 1.094997 2.809822 2.634729 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184001 2.615291 34 H 2.743731 1.088849 2.863491 4.219225 3.066957 35 H 2.162769 4.182366 3.526802 1.090940 2.737020 36 H 2.169428 4.236193 2.690369 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781910 3.728800 39 H 3.738429 3.884110 2.130351 3.602698 4.903392 40 H 5.164054 5.049724 3.426894 5.648172 6.477658 41 H 5.618510 5.708876 3.426470 5.373884 7.003766 42 H 4.965364 2.862825 3.707338 6.236398 5.560427 43 H 4.949912 5.357371 7.149926 5.830898 3.498429 44 H 6.419689 4.447501 4.797096 7.182650 6.979105 45 H 6.339431 6.859023 8.567875 6.881338 4.849446 46 H 4.541343 5.120909 6.101619 4.615365 3.704771 47 H 8.284752 8.705068 10.370770 8.626192 6.868519 48 H 7.023333 7.435305 8.466931 6.967827 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616017 6.749818 0.000000 19 C 1.385723 2.785943 7.979233 0.000000 20 C 2.761551 1.391879 8.094457 2.428196 0.000000 21 C 3.429737 4.095832 6.828466 4.139497 4.715407 22 C 6.643316 7.240936 1.373287 8.005492 8.520457 23 C 2.370515 2.387892 8.611001 1.388789 1.387889 24 C 7.875231 7.707175 1.467794 9.227308 9.083152 25 C 4.593757 4.088124 7.273491 5.190217 4.735634 26 C 9.101692 9.074456 2.508410 10.468748 10.447221 27 C 8.044963 7.455827 2.477827 9.343347 8.831463 28 C 10.286768 10.054025 3.777593 11.643887 11.437176 29 C 9.360551 8.614038 3.757829 10.638841 9.975593 30 C 10.406310 9.851858 4.267277 11.724796 11.227264 31 C 11.745559 11.060551 5.696124 13.047258 12.423228 32 H 2.754880 3.848757 4.315791 3.986364 4.821223 33 H 4.123028 4.469498 3.599291 5.447252 5.719866 34 H 2.911255 4.165832 4.695144 4.192878 5.161618 35 H 4.560461 3.809877 4.072296 5.582886 4.971223 36 H 3.376482 2.978589 5.339541 4.162222 3.832180 37 H 4.562158 4.610652 4.326334 5.529891 5.567507 38 H 3.982755 2.872311 4.854436 5.031122 4.184338 39 H 3.354377 1.084380 6.522301 3.870260 2.149937 40 H 2.154407 3.869730 8.646819 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403966 1.084588 42 H 3.335993 4.593898 7.095286 3.970985 5.093092 43 H 7.561436 8.276813 2.219176 8.915172 9.544867 44 H 5.474730 4.613435 7.991482 5.950041 5.147273 45 H 9.242329 9.483062 2.740981 10.614336 10.832016 46 H 7.264301 6.481466 2.664157 8.516875 7.845680 47 H 11.229207 11.091944 4.655976 12.595952 12.474315 48 H 9.686953 8.682647 4.627605 10.907008 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845020 0.000000 23 C 4.711889 8.830620 0.000000 24 C 7.843980 2.536931 9.742246 0.000000 25 C 2.088776 7.646949 5.229363 7.989374 0.000000 26 C 8.942868 3.031959 11.056215 1.403335 9.161435 27 C 7.959500 3.767473 9.665119 1.403399 7.748911 28 C 9.986177 4.413396 12.144655 2.424900 9.992324 29 C 9.112782 4.950848 10.887345 2.425463 8.709962 30 C 10.065775 5.213668 12.071544 2.799734 9.789850 31 C 11.299235 6.618847 13.330883 4.228608 10.873211 32 H 4.795751 4.234696 4.850841 5.688860 5.923272 33 H 3.249441 3.771210 6.102926 4.611339 3.889070 34 H 2.646912 4.481980 5.145504 5.960018 4.132204 35 H 6.301969 4.868509 5.727070 4.860595 6.450388 36 H 5.962369 5.803518 4.328070 6.373990 6.413525 37 H 6.875244 4.699519 5.950577 5.373756 7.496201 38 H 3.673775 5.579381 5.080089 5.528059 3.133725 39 H 4.563265 7.204547 3.375758 7.307365 4.117126 40 H 4.626096 8.524108 2.163803 9.959931 5.921000 41 H 5.528896 9.387552 2.146254 9.745202 5.216018 42 H 1.080780 6.910107 4.801634 8.229411 3.148696 43 H 7.575061 1.081149 9.802907 2.946118 8.440433 44 H 3.133947 8.478231 5.777513 8.570681 1.081153 45 H 9.127147 2.741354 11.320250 2.164143 9.570484 46 H 7.298143 4.026466 8.742684 2.147550 6.977899 47 H 10.871467 5.079610 13.145597 3.409910 10.937035 48 H 9.411490 5.892235 11.021964 3.410703 8.778426 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430082 0.000000 30 C 2.411958 2.411598 1.403151 1.402249 0.000000 31 C 3.717542 3.718131 2.451783 2.452175 1.428875 32 H 6.811237 6.131963 8.076761 7.510309 8.385452 33 H 5.716855 4.881089 6.806494 6.118948 6.982047 34 H 7.005528 6.401237 8.222829 7.712929 8.537653 35 H 6.182626 4.658074 7.120292 5.838408 6.975649 36 H 7.659268 6.337925 8.712956 7.571496 8.677687 37 H 6.512112 5.578506 7.609186 6.822915 7.747807 38 H 6.868411 5.147536 7.712168 6.221489 7.433761 39 H 8.701839 6.876631 9.572265 7.940956 9.237196 40 H 11.144824 10.183092 12.369350 11.506570 12.538425 41 H 11.132198 9.361914 12.046653 10.424376 11.727804 42 H 9.263502 8.506245 10.389185 9.717833 10.598468 43 H 2.930093 4.310237 4.261863 5.311677 5.293926 44 H 9.745322 8.179725 10.467782 9.021862 10.139050 45 H 1.085408 3.406570 2.133995 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150091 3.399813 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784351 0.000000 33 H 8.295736 3.306843 0.000000 34 H 9.899828 2.580936 1.778833 0.000000 35 H 8.215308 3.061753 4.278838 4.722916 0.000000 36 H 9.952654 2.503040 4.740264 4.524238 1.775893 37 H 9.054302 2.485512 4.903847 4.855915 1.774415 38 H 8.597608 4.033056 2.560413 3.472966 3.480695 39 H 10.376854 4.299984 4.507261 4.624586 3.483940 40 H 13.887835 4.520670 6.126478 4.665776 6.465102 41 H 12.858153 5.798293 6.571792 6.165766 5.526668 42 H 11.880011 4.722942 3.644496 2.545671 6.708019 43 H 6.628304 5.173742 4.587995 5.247680 5.931134 44 H 11.127728 6.856603 4.778547 5.183768 7.046711 45 H 4.583597 6.844415 5.935933 7.032772 6.641441 46 H 4.599187 5.558225 4.377679 5.886508 3.815926 47 H 2.672600 8.958688 7.704854 9.070991 8.136017 48 H 2.673289 8.038527 6.602020 8.237460 6.064667 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115726 4.659056 2.402314 0.000000 40 H 4.978546 6.192732 6.007491 4.954014 0.000000 41 H 4.495362 6.265504 4.738745 2.502602 4.302423 42 H 6.196423 7.013972 4.498289 5.230508 4.220463 43 H 6.849893 5.676920 6.556548 8.259595 9.368167 44 H 7.089121 8.242357 3.652965 4.475313 6.711780 45 H 7.968144 6.712021 7.407141 9.221838 11.202930 46 H 5.510591 4.979421 4.222068 5.847599 9.407369 47 H 9.698069 8.517398 8.749452 10.635293 13.285132 48 H 7.819061 7.243700 6.302695 7.904244 11.831317 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430402 7.574249 0.000000 44 H 5.422343 4.165623 9.274280 0.000000 45 H 11.588953 9.326906 2.285511 10.236700 0.000000 46 H 8.331789 7.907882 4.774903 7.380340 4.298009 47 H 13.104234 11.229850 4.720163 11.421567 2.460730 48 H 10.349795 10.106239 6.331243 8.969422 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0576735751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0033768654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1516 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000890 -0.000001407 -0.000001104 2 9 0.000000624 -0.000000865 0.000000729 3 9 -0.000000397 0.000000922 0.000001991 4 8 -0.000000267 0.000000565 0.000000585 5 7 0.000000679 -0.000000567 0.000001688 6 7 0.000000043 -0.000000177 -0.000001057 7 7 -0.000000262 0.000000306 0.000002258 8 7 0.000000349 -0.000000158 0.000002973 9 7 -0.000000553 0.000000680 -0.000002458 10 6 -0.000000038 0.000000150 0.000000336 11 6 0.000000097 -0.000000174 -0.000000507 12 6 0.000000364 -0.000000537 0.000000956 13 6 -0.000000111 0.000000308 0.000000888 14 6 -0.000000353 0.000000488 -0.000001038 15 6 0.000000279 -0.000000453 -0.000000849 16 6 0.000000088 -0.000000182 0.000001054 17 6 -0.000000649 0.000000972 0.000001004 18 6 0.000000327 -0.000000685 -0.000001393 19 6 0.000000110 0.000000008 0.000001378 20 6 -0.000000755 0.000001222 0.000001474 21 6 0.000000426 -0.000000494 0.000002322 22 6 0.000000818 -0.000001301 -0.000001529 23 6 -0.000000525 0.000000715 0.000001511 24 6 0.000000067 -0.000000368 -0.000001626 25 6 -0.000000091 0.000000255 0.000002874 26 6 0.000000591 -0.000000698 -0.000002070 27 6 -0.000000135 0.000000334 -0.000001576 28 6 0.000000276 -0.000000404 -0.000002549 29 6 -0.000000301 0.000000569 -0.000001514 30 6 -0.000000177 0.000000191 -0.000002046 31 6 -0.000000755 0.000000354 -0.000002118 32 1 0.000000314 -0.000000544 -0.000000488 33 1 0.000000464 -0.000000648 0.000000690 34 1 0.000000713 -0.000000992 0.000000845 35 1 -0.000000607 0.000000847 -0.000001060 36 1 -0.000000522 0.000000725 -0.000000755 37 1 -0.000000276 0.000000295 -0.000001657 38 1 -0.000000510 0.000000692 0.000000963 39 1 -0.000000869 0.000001384 0.000000953 40 1 0.000000275 -0.000000362 0.000001437 41 1 -0.000001064 0.000001749 0.000001675 42 1 0.000000829 -0.000001159 0.000002441 43 1 0.000001080 -0.000001809 -0.000001625 44 1 -0.000000296 0.000000633 0.000003330 45 1 0.000000779 -0.000001284 -0.000002238 46 1 -0.000000484 0.000000629 -0.000001053 47 1 0.000000351 -0.000000825 -0.000002646 48 1 -0.000000835 0.000001100 -0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000057 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= 2.82D-11 DEPred=-2.30D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00245 0.00356 0.00376 0.00597 Eigenvalues --- 0.00733 0.01016 0.01307 0.01457 0.01519 Eigenvalues --- 0.01814 0.01909 0.01923 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02156 0.02167 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02212 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02415 Eigenvalues --- 0.02475 0.02511 0.02564 0.02795 0.04048 Eigenvalues --- 0.04861 0.05108 0.05221 0.05611 0.05649 Eigenvalues --- 0.05689 0.05798 0.06174 0.06660 0.06964 Eigenvalues --- 0.07857 0.08039 0.08454 0.09184 0.12655 Eigenvalues --- 0.14313 0.15153 0.15554 0.15962 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16013 0.16014 Eigenvalues --- 0.16058 0.16080 0.16268 0.16474 0.17184 Eigenvalues --- 0.17493 0.19919 0.20771 0.21858 0.22094 Eigenvalues --- 0.22636 0.22756 0.23191 0.23870 0.24050 Eigenvalues --- 0.24517 0.24735 0.24927 0.24988 0.25084 Eigenvalues --- 0.25249 0.25648 0.25878 0.26615 0.27409 Eigenvalues --- 0.28436 0.28836 0.29786 0.31431 0.32236 Eigenvalues --- 0.32743 0.33805 0.34217 0.34423 0.34450 Eigenvalues --- 0.34469 0.34598 0.34857 0.35228 0.35340 Eigenvalues --- 0.35362 0.35396 0.35470 0.35520 0.35557 Eigenvalues --- 0.35856 0.35929 0.36038 0.36085 0.36534 Eigenvalues --- 0.37357 0.41256 0.41837 0.42334 0.42816 Eigenvalues --- 0.43797 0.44863 0.45043 0.45447 0.46134 Eigenvalues --- 0.46535 0.46706 0.47169 0.47483 0.47656 Eigenvalues --- 0.49023 0.49484 0.49840 0.50392 0.52460 Eigenvalues --- 0.52921 0.53854 0.55243 0.57352 0.60830 Eigenvalues --- 0.63469 0.67228 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.80032751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45408 0.54592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 -0.00000 0.00000 -0.00000 1.91634 A15 1.94043 0.00000 -0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 -0.00000 0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 -0.00000 -0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 -0.00000 0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A55 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 0.00000 -0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 0.00000 2.08204 A65 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 0.00000 -0.00000 0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 0.00000 2.12234 A68 2.15662 -0.00000 -0.00000 0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A73 2.07301 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-0.00001 -0.76544 D7 1.34566 -0.00000 -0.00000 -0.00000 -0.00001 1.34565 D8 3.00494 -0.00000 -0.00000 0.00000 -0.00000 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 0.00000 0.00000 1.06478 D12 3.13354 -0.00000 0.00000 0.00000 0.00000 3.13354 D13 1.94246 -0.00000 -0.00000 0.00000 0.00000 1.94246 D14 -2.26214 -0.00000 -0.00000 0.00000 0.00000 -2.26214 D15 -0.19338 -0.00000 -0.00000 0.00000 0.00000 -0.19338 D16 -0.02124 0.00000 -0.00000 0.00000 -0.00000 -0.02124 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 -0.00000 0.00000 -2.99234 D19 0.15688 -0.00000 0.00000 -0.00000 0.00000 0.15689 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 -0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12715 -0.00000 -0.00000 0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 -0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 -0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.362268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645143 2.625601 2 9 0 -3.560380 -0.997021 1.758468 3 9 0 -6.956542 -0.901351 -1.468934 4 8 0 -0.770053 0.266326 -1.211790 5 7 0 -2.127411 1.985369 0.758434 6 7 0 1.553463 -1.072889 0.258503 7 7 0 -1.847152 2.694284 -0.356579 8 7 0 -3.715121 3.485902 0.629584 9 7 0 8.604799 0.948109 -1.738053 10 6 0 -1.495739 -0.219746 -0.106956 11 6 0 -0.874992 -1.587789 0.300827 12 6 0 -1.371146 0.792301 1.060035 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802830 -2.540065 -0.894122 15 6 0 0.486434 -1.413601 0.912336 16 6 0 -3.933701 -0.792075 0.472934 17 6 0 -3.419122 -0.218005 -1.772633 18 6 0 2.652041 -0.969279 1.079840 19 6 0 -5.274921 -0.960545 0.168017 20 6 0 -4.754765 -0.376493 -2.130777 21 6 0 -3.248267 2.459377 1.322246 22 6 0 2.407035 -1.242434 2.403198 23 6 0 -5.662752 -0.745289 -1.148033 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827845 3.582710 -0.387829 26 6 0 5.135989 -0.650129 1.222202 27 6 0 3.975499 -0.100850 -0.826444 28 6 0 6.337635 -0.258601 0.653765 29 6 0 5.172008 0.291861 -1.406236 30 6 0 6.360796 0.216241 -0.666394 31 6 0 7.597637 0.619482 -1.257414 32 1 0 -1.535688 -2.012696 1.063686 33 1 0 -0.318979 1.059879 1.182454 34 1 0 -1.749374 0.384429 1.996077 35 1 0 -0.130770 -2.138357 -1.653803 36 1 0 -1.793458 -2.675393 -1.336229 37 1 0 -0.427956 -3.516448 -0.576262 38 1 0 -0.979129 1.217314 -1.286380 39 1 0 -2.687001 0.064199 -2.521124 40 1 0 -5.989051 -1.246848 0.931392 41 1 0 -5.092936 -0.218768 -3.149156 42 1 0 -3.672753 2.036724 2.221835 43 1 0 3.089896 -1.218582 3.241061 44 1 0 -2.894420 4.325748 -1.170359 45 1 0 5.135246 -1.030777 2.238674 46 1 0 3.048574 -0.045120 -1.387228 47 1 0 7.260730 -0.322580 1.220852 48 1 0 5.194278 0.658998 -2.427363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998587 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329826 8.685255 3.058429 4.811623 7 N 5.874081 4.586317 6.346005 2.790431 1.350688 8 N 7.092968 4.625464 5.844533 4.736006 2.188384 9 N 9.346485 12.806278 15.673169 9.414331 11.067460 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370910 2.395154 3.813846 12 C 3.594507 2.912426 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423248 2.826810 14 C 3.952458 4.125688 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290556 16 C 5.230959 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249438 9.941112 4.299885 5.628179 19 C 6.549092 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881051 3.497770 5.730312 4.168016 1.341226 22 C 1.713114 6.007158 10.138358 5.043648 5.803892 23 C 7.500753 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616403 11.075405 5.078022 6.588538 25 C 7.018633 5.110493 6.190455 3.988962 2.087109 26 C 4.704941 8.719791 12.390909 6.453335 7.740666 27 C 4.966002 8.017130 10.980123 4.775309 6.641510 28 C 6.079131 9.986808 13.477912 7.367162 8.758046 29 C 6.285009 9.377162 12.187264 5.945296 7.799697 30 C 6.760638 10.285023 13.388224 7.151851 8.786899 31 C 8.185520 11.670903 14.634951 8.375263 10.025260 32 H 2.798283 2.369324 6.085631 3.310276 4.053128 33 H 3.249187 3.881921 7.411715 2.562342 2.075271 34 H 3.285818 2.290110 6.385462 3.356103 2.058564 35 H 4.398229 4.970761 6.939418 2.527164 5.177893 36 H 4.823025 3.939048 5.460976 3.117139 5.120727 37 H 3.893259 4.648716 7.089289 3.851013 5.910969 38 H 5.148870 4.564782 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502041 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600402 4.761934 5.377901 42 H 5.774126 3.070985 5.747811 4.832159 2.128911 43 H 2.450279 6.817136 11.100252 6.077174 6.606741 44 H 7.961947 6.111743 6.626654 4.581873 3.128245 45 H 4.438191 8.708941 12.648100 6.961374 8.002152 46 H 4.890284 7.381043 10.042019 3.835321 5.959662 47 H 6.784024 10.855428 14.481047 8.411779 9.678721 48 H 7.108608 9.844167 12.288031 6.099595 8.094177 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602105 10.686480 12.799474 0.000000 10 C 3.187326 2.945738 4.381778 10.297826 0.000000 11 C 2.482803 4.439980 5.823809 10.022687 1.556649 12 C 3.560159 2.418867 3.596525 10.362097 1.549720 13 C 4.629037 3.311613 4.122959 11.725938 1.531752 14 C 3.005540 5.364510 6.864066 10.068915 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498528 4.146863 4.286421 12.850318 2.570504 17 C 5.439021 3.599684 4.424612 12.080384 2.544383 18 C 1.375573 5.977267 7.784094 6.859463 4.378854 19 C 6.829908 5.038112 4.734650 14.139401 3.860908 20 C 6.781399 4.586029 4.859892 13.430813 3.839489 21 C 6.055169 2.199263 1.323437 12.334688 3.505949 22 C 2.314530 6.419675 7.936225 7.769216 4.751674 23 C 7.359309 5.197679 4.985596 14.379802 4.327128 24 C 2.448262 6.698665 8.664235 5.391958 5.478787 25 C 6.425590 1.323645 1.353426 11.809723 4.038820 26 C 3.733890 7.902019 9.787753 4.832195 6.777293 27 C 2.826345 6.475864 8.609904 4.833401 5.519623 28 C 4.869045 8.759627 10.727525 3.509554 7.870321 29 C 4.210435 7.492797 9.660617 3.510672 6.812394 30 C 5.062384 8.579457 10.672129 2.592226 7.888485 31 C 6.457101 9.711866 11.821828 1.163351 9.204202 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984699 2.715734 4.210111 9.390190 2.164436 34 H 4.006454 3.298482 3.917984 11.021359 2.202750 35 H 2.762024 5.289912 7.049377 9.265178 2.817258 36 H 4.038945 5.458573 6.746760 11.018847 2.762237 37 H 3.254817 6.374603 7.828948 10.142618 3.496949 38 H 3.747762 1.949213 4.037705 9.598341 1.929526 39 H 5.196233 3.508269 4.763617 11.353380 2.707017 40 H 7.574468 5.860607 5.259350 14.997474 4.724718 41 H 7.517732 5.178752 5.468256 13.819578 4.711137 42 H 6.390439 3.226984 2.153410 12.946199 3.905678 43 H 3.358199 7.254514 8.675266 7.739527 5.764975 44 H 7.139370 2.102542 2.149113 11.998448 4.873259 45 H 4.092923 8.328583 10.065712 5.636324 7.080234 46 H 2.449509 5.703920 7.891972 5.655194 4.724444 47 H 5.836263 9.723336 11.632860 3.489455 8.857166 48 H 4.844465 7.616579 9.834313 3.491473 7.135321 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485194 17 C 3.556423 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217055 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186957 6.519529 24 C 4.923101 5.511365 6.978103 5.317747 3.577391 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153051 6.667062 8.284595 6.581813 4.721998 27 C 5.197018 5.739611 6.963619 5.365331 4.113422 28 C 7.342568 7.790684 9.377594 7.654233 5.969710 29 C 6.558457 7.010406 8.228374 6.631799 5.498998 30 C 7.519752 7.943257 9.356029 7.678972 6.297372 31 C 8.893009 9.264961 10.649473 8.982347 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863492 4.219225 3.066960 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169427 4.236193 2.690367 1.093214 3.441813 37 H 2.165375 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164054 5.049725 3.426894 5.648168 6.477660 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965364 2.862825 3.707339 6.236397 5.560430 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419689 4.447501 4.797093 7.182649 6.979106 45 H 6.339438 6.859004 8.567871 6.881360 4.849451 46 H 4.541336 5.120966 6.101635 4.615324 3.704767 47 H 8.284755 8.705062 10.370768 8.626202 6.868522 48 H 7.023327 7.435356 8.466945 6.967793 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095832 6.828475 4.139497 4.715407 22 C 6.643318 7.240934 1.373288 8.005494 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707175 1.467795 9.227312 9.083151 25 C 4.593754 4.088121 7.273499 5.190213 4.735629 26 C 9.101693 9.074453 2.508410 10.468749 10.447218 27 C 8.044974 7.455831 2.477827 9.343355 8.831465 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360562 8.614042 3.757829 10.638849 9.975594 30 C 10.406316 9.851859 4.267277 11.724801 11.227263 31 C 11.745567 11.060552 5.696125 13.047263 12.423227 32 H 2.754881 3.848759 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911256 4.165833 4.695153 4.192879 5.161619 35 H 4.560457 3.809873 4.072294 5.582881 4.971217 36 H 3.376477 2.978588 5.339539 4.162216 3.832177 37 H 4.562156 4.610651 4.326330 5.529887 5.567505 38 H 3.982753 2.872307 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335994 4.593900 7.095296 3.970987 5.093094 43 H 7.561438 8.276811 2.219177 8.915175 9.544866 44 H 5.474726 4.613431 7.991491 5.950036 5.147268 45 H 9.242327 9.483058 2.740983 10.614335 10.832013 46 H 7.264317 6.481475 2.664157 8.516886 7.845685 47 H 11.229206 11.091940 4.655977 12.595951 12.474311 48 H 9.686967 8.682653 4.627605 10.907018 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845021 0.000000 23 C 4.711889 8.830620 0.000000 24 C 7.843998 2.536931 9.742247 0.000000 25 C 2.088776 7.646948 5.229359 7.989392 0.000000 26 C 8.942863 3.031958 11.056214 1.403336 9.161428 27 C 7.959550 3.767477 9.665123 1.403399 7.748967 28 C 9.986180 4.413396 12.144654 2.424900 9.992327 29 C 9.112835 4.950851 10.887349 2.425464 8.710022 30 C 10.065805 5.213670 12.071545 2.799734 9.789884 31 C 11.299269 6.618849 13.330884 4.228608 10.873250 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771209 6.102926 4.611357 3.889071 34 H 2.646912 4.481982 5.145505 5.960033 4.132204 35 H 6.301969 4.868510 5.727064 4.860589 6.450388 36 H 5.962367 5.803519 4.328065 6.373985 6.413523 37 H 6.875243 4.699521 5.950573 5.373747 7.496200 38 H 3.673776 5.579378 5.080086 5.528067 3.133726 39 H 4.563265 7.204543 3.375758 7.307364 4.117124 40 H 4.626096 8.524112 2.163803 9.959936 5.920997 41 H 5.528896 9.387550 2.146254 9.745199 5.216014 42 H 1.080780 6.910108 4.801636 8.229428 3.148696 43 H 7.575061 1.081149 9.802908 2.946120 8.440432 44 H 3.133947 8.478230 5.777507 8.570699 1.081153 45 H 9.127119 2.741350 11.320249 2.164144 9.570454 46 H 7.298217 4.026471 8.742691 2.147550 6.977983 47 H 10.871457 5.079609 13.145595 3.409910 10.937023 48 H 9.411562 5.892240 11.021969 3.410703 8.778511 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718131 2.451782 2.452174 1.428875 32 H 6.811240 6.131960 8.076763 7.510305 8.385451 33 H 5.716851 4.881137 6.806498 6.118995 6.982074 34 H 7.005528 6.401273 8.222835 7.712965 8.537675 35 H 6.182634 4.658047 7.120296 5.838381 6.975638 36 H 7.659276 6.337904 8.712958 7.571474 8.677677 37 H 6.512123 5.578469 7.609190 6.822879 7.747790 38 H 6.868406 5.147567 7.712168 6.221520 7.433776 39 H 8.701835 6.876634 9.572261 7.940959 9.237195 40 H 11.144827 10.183101 12.369353 11.506579 12.538431 41 H 11.132194 9.361913 12.046649 10.424374 11.727800 42 H 9.263498 8.506291 10.389189 9.717883 10.598497 43 H 2.930090 4.310245 4.261863 5.311685 5.293931 44 H 9.745315 8.179782 10.467785 9.021925 10.139085 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295764 3.306842 0.000000 34 H 9.899852 2.580934 1.778833 0.000000 35 H 8.215294 3.061753 4.278841 4.722917 0.000000 36 H 9.952642 2.503040 4.740265 4.524237 1.775893 37 H 9.054282 2.485512 4.903848 4.855915 1.774415 38 H 8.597625 4.033056 2.560415 3.472967 3.480696 39 H 10.376853 4.299986 4.507261 4.624587 3.483937 40 H 13.887841 4.520671 6.126478 4.665777 6.465097 41 H 12.858149 5.798296 6.571792 6.165766 5.526662 42 H 11.880044 4.722940 3.644495 2.545670 6.708019 43 H 6.628309 5.173742 4.587993 5.247682 5.931135 44 H 11.127769 6.856602 4.778548 5.183768 7.046711 45 H 4.583596 6.844422 5.935909 7.032755 6.641463 46 H 4.599187 5.558219 4.377751 5.886559 3.815878 47 H 2.672600 8.958692 7.704846 9.070987 8.136028 48 H 2.673289 8.038521 6.602082 8.237507 6.064629 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115728 4.659056 2.402310 0.000000 40 H 4.978539 6.192728 6.007489 4.954014 0.000000 41 H 4.495360 6.265502 4.738742 2.502602 4.302423 42 H 6.196420 7.013970 4.498290 5.230510 4.220465 43 H 6.849893 5.676921 6.556545 8.259591 9.368172 44 H 7.089119 8.242356 3.652966 4.475309 6.711775 45 H 7.968164 6.712052 7.407125 9.221833 11.202930 46 H 5.510555 4.979362 4.222121 5.847605 9.407381 47 H 9.698078 8.517412 8.749444 10.635287 13.285132 48 H 7.819028 7.243649 6.302739 7.904248 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430400 7.574250 0.000000 44 H 5.422337 4.165623 9.274279 0.000000 45 H 11.588950 9.326880 2.285499 10.236669 0.000000 46 H 8.331790 7.907949 4.774912 7.380426 4.298010 47 H 13.104228 11.229841 4.720160 11.421554 2.460729 48 H 10.349794 10.106306 6.331252 8.969512 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572636448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029669433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3022 2447. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2875 1262. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000898 -0.000001384 -0.000001135 2 9 0.000000580 -0.000000838 0.000000674 3 9 -0.000000549 0.000000910 0.000001946 4 8 -0.000000401 0.000000689 0.000000468 5 7 0.000000424 -0.000000235 0.000001542 6 7 0.000000158 -0.000000150 -0.000001070 7 7 -0.000000280 0.000000155 0.000002337 8 7 0.000000110 -0.000000072 0.000003126 9 7 -0.000000429 0.000000741 -0.000002521 10 6 -0.000000083 0.000000122 0.000000399 11 6 0.000000101 -0.000000166 -0.000000493 12 6 0.000000349 -0.000000454 0.000000956 13 6 -0.000000231 0.000000261 0.000000846 14 6 -0.000000373 0.000000473 -0.000001005 15 6 0.000000140 -0.000000555 -0.000000803 16 6 0.000000218 -0.000000159 0.000000963 17 6 -0.000000531 0.000000978 0.000001165 18 6 0.000000539 -0.000000627 -0.000001298 19 6 0.000000095 0.000000019 0.000001383 20 6 -0.000000726 0.000001223 0.000001421 21 6 0.000000705 -0.000000862 0.000002503 22 6 0.000000811 -0.000001305 -0.000001600 23 6 -0.000000419 0.000000712 0.000001627 24 6 0.000000144 -0.000000364 -0.000001663 25 6 0.000000257 0.000000154 0.000002703 26 6 0.000000314 -0.000000770 -0.000002168 27 6 -0.000000211 0.000000298 -0.000001290 28 6 0.000000223 -0.000000513 -0.000002337 29 6 -0.000000496 0.000000605 -0.000001595 30 6 -0.000000086 0.000000229 -0.000002123 31 6 -0.000000740 0.000000350 -0.000002118 32 1 0.000000346 -0.000000531 -0.000000500 33 1 0.000000421 -0.000000645 0.000000687 34 1 0.000000724 -0.000001005 0.000000827 35 1 -0.000000605 0.000000854 -0.000001058 36 1 -0.000000512 0.000000721 -0.000000756 37 1 -0.000000268 0.000000286 -0.000001667 38 1 -0.000000406 0.000000623 0.000000980 39 1 -0.000000877 0.000001363 0.000000973 40 1 0.000000289 -0.000000356 0.000001443 41 1 -0.000001083 0.000001746 0.000001662 42 1 0.000000790 -0.000001091 0.000002400 43 1 0.000001073 -0.000001785 -0.000001691 44 1 -0.000000338 0.000000703 0.000003284 45 1 0.000000787 -0.000001314 -0.000002297 46 1 -0.000000452 0.000000664 -0.000001062 47 1 0.000000416 -0.000000843 -0.000002656 48 1 -0.000000815 0.000001145 -0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000047 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= 1.91D-11 DEPred=-2.36D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00173 0.00273 0.00348 0.00386 0.00585 Eigenvalues --- 0.00739 0.01009 0.01241 0.01455 0.01520 Eigenvalues --- 0.01815 0.01910 0.01917 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02236 0.02244 0.02258 0.02273 0.02412 Eigenvalues --- 0.02464 0.02511 0.02574 0.02791 0.04046 Eigenvalues --- 0.04861 0.05107 0.05218 0.05587 0.05648 Eigenvalues --- 0.05689 0.05791 0.06125 0.06640 0.06973 Eigenvalues --- 0.07818 0.08020 0.08448 0.09184 0.12642 Eigenvalues --- 0.14182 0.15097 0.15565 0.15957 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16057 0.16078 0.16254 0.16477 0.17163 Eigenvalues --- 0.17451 0.19930 0.20805 0.21738 0.22085 Eigenvalues --- 0.22603 0.22738 0.23196 0.23858 0.23999 Eigenvalues --- 0.24501 0.24736 0.24935 0.24988 0.25081 Eigenvalues --- 0.25248 0.25647 0.25876 0.26599 0.27401 Eigenvalues --- 0.28455 0.28834 0.29778 0.31430 0.32164 Eigenvalues --- 0.32739 0.33705 0.34209 0.34400 0.34439 Eigenvalues --- 0.34454 0.34592 0.34858 0.35195 0.35338 Eigenvalues --- 0.35357 0.35373 0.35466 0.35514 0.35554 Eigenvalues --- 0.35854 0.35919 0.36045 0.36080 0.36511 Eigenvalues --- 0.37306 0.41120 0.41904 0.42329 0.42790 Eigenvalues --- 0.43885 0.44787 0.45023 0.45448 0.45973 Eigenvalues --- 0.46504 0.46608 0.47059 0.47472 0.47654 Eigenvalues --- 0.49028 0.49474 0.49771 0.50513 0.52553 Eigenvalues --- 0.52873 0.53837 0.55201 0.57363 0.60792 Eigenvalues --- 0.63279 0.67193 1.26573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.51798250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72861328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 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 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.231484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645148 2.625604 2 9 0 -3.560377 -0.997006 1.758476 3 9 0 -6.956546 -0.901355 -1.468919 4 8 0 -0.770054 0.266311 -1.211798 5 7 0 -2.127402 1.985373 0.758415 6 7 0 1.553461 -1.072890 0.258506 7 7 0 -1.847141 2.694279 -0.356602 8 7 0 -3.715108 3.485909 0.629555 9 7 0 8.604790 0.948139 -1.738040 10 6 0 -1.495738 -0.219751 -0.106959 11 6 0 -0.874994 -1.587793 0.300833 12 6 0 -1.371140 0.792305 1.060024 13 6 0 -2.971510 -0.418704 -0.465821 14 6 0 -0.802835 -2.540077 -0.894110 15 6 0 0.486433 -1.413604 0.912341 16 6 0 -3.933700 -0.792069 0.472941 17 6 0 -3.419125 -0.218019 -1.772632 18 6 0 2.652039 -0.969282 1.079842 19 6 0 -5.274921 -0.960539 0.168029 20 6 0 -4.754769 -0.376508 -2.130772 21 6 0 -3.248257 2.459387 1.322224 22 6 0 2.407036 -1.242440 2.403200 23 6 0 -5.662755 -0.745294 -1.148022 24 6 0 3.938451 -0.572861 0.494681 25 6 0 -2.827831 3.582708 -0.387858 26 6 0 5.135995 -0.650186 1.222184 27 6 0 3.975486 -0.100787 -0.826419 28 6 0 6.337640 -0.258651 0.653750 29 6 0 5.171993 0.291932 -1.406208 30 6 0 6.360790 0.216256 -0.666386 31 6 0 7.597629 0.619505 -1.257403 32 1 0 -1.535691 -2.012693 1.063695 33 1 0 -0.318972 1.059880 1.182439 34 1 0 -1.749368 0.384440 1.996070 35 1 0 -0.130773 -2.138375 -1.653793 36 1 0 -1.793463 -2.675405 -1.336216 37 1 0 -0.427963 -3.516458 -0.576243 38 1 0 -0.979126 1.217300 -1.286394 39 1 0 -2.687005 0.064177 -2.521127 40 1 0 -5.989050 -1.246834 0.931408 41 1 0 -5.092942 -0.218790 -3.149151 42 1 0 -3.672744 2.036742 2.221816 43 1 0 3.089899 -1.218585 3.241061 44 1 0 -2.894404 4.325740 -1.170394 45 1 0 5.135258 -1.030888 2.238636 46 1 0 3.048554 -0.045014 -1.387188 47 1 0 7.260742 -0.322675 1.220820 48 1 0 5.194256 0.659118 -2.427317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550908 4.266662 6.300970 0.000000 5 N 4.998597 3.456606 6.051020 2.946066 0.000000 6 N 2.562269 5.329823 8.685254 3.058428 4.811614 7 N 5.874091 4.586319 6.346010 2.790430 1.350688 8 N 7.092979 4.625465 5.844535 4.736004 2.188384 9 N 9.346482 12.806269 15.673169 9.414326 11.067434 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594517 2.912426 6.360879 2.408143 1.444407 13 C 4.996171 2.372487 4.137592 2.423248 2.826811 14 C 3.952454 4.125690 6.394057 2.824502 4.996500 15 C 1.749860 4.155258 7.831393 2.985438 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249434 9.941111 4.299887 5.628175 19 C 6.549092 2.338913 2.347544 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563874 21 C 5.881061 3.497769 5.730312 4.168014 1.341226 22 C 1.713114 6.007156 10.138358 5.043654 5.803897 23 C 7.500753 3.595982 1.342097 4.996592 4.856930 24 C 3.976586 7.616397 11.075405 5.078022 6.588527 25 C 7.018643 5.110494 6.190460 3.988961 2.087109 26 C 4.704941 8.719793 12.390910 6.453344 7.740684 27 C 4.965999 8.017115 10.980120 4.775294 6.641461 28 C 6.079131 9.986808 13.477914 7.367169 8.758055 29 C 6.285006 9.377147 12.187261 5.945282 7.799648 30 C 6.760636 10.285014 13.388224 7.151847 8.786879 31 C 8.185517 11.670893 14.634950 8.375259 10.025236 32 H 2.798282 2.369324 6.085628 3.310277 4.053128 33 H 3.249199 3.881920 7.411715 2.562342 2.075271 34 H 3.285827 2.290109 6.385462 3.356103 2.058564 35 H 4.398225 4.970763 6.939421 2.527163 5.177892 36 H 4.823021 3.939052 5.460978 3.117136 5.120727 37 H 3.893252 4.648717 7.089289 3.851013 5.910969 38 H 5.148878 4.564782 6.344411 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841815 40 H 6.966785 2.577772 2.610933 5.841306 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377903 42 H 5.774136 3.070983 5.747808 4.832157 2.128911 43 H 2.450280 6.817135 11.100252 6.077180 6.606747 44 H 7.961957 6.111745 6.626661 4.581871 3.128245 45 H 4.438191 8.708948 12.648101 6.961389 8.002194 46 H 4.890281 7.381021 10.042013 3.835291 5.959581 47 H 6.784025 10.855432 14.481050 8.411791 9.678747 48 H 7.108605 9.844147 12.288026 6.099573 8.094104 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686451 12.799441 0.000000 10 C 3.187323 2.945738 4.381777 10.297819 0.000000 11 C 2.482803 4.439980 5.823809 10.022688 1.556649 12 C 3.560151 2.418866 3.596525 10.362077 1.549720 13 C 4.629035 3.311616 4.122959 11.725934 1.531752 14 C 3.005543 5.364510 6.864065 10.068926 2.546298 15 C 1.296971 4.891879 6.460506 8.860591 2.528489 16 C 5.498525 4.146866 4.286421 12.850311 2.570504 17 C 5.439020 3.599688 4.424612 12.080383 2.544383 18 C 1.375573 5.977263 7.784090 6.859461 4.378853 19 C 6.829906 5.038116 4.734651 14.139397 3.860908 20 C 6.781399 4.586034 4.859893 13.430814 3.839489 21 C 6.055161 2.199263 1.323437 12.334659 3.505948 22 C 2.314530 6.419680 7.936230 7.769213 4.751677 23 C 7.359308 5.197684 4.985598 14.379801 4.327128 24 C 2.448262 6.698653 8.664224 5.391957 5.478784 25 C 6.425582 1.323645 1.353426 11.809690 4.038820 26 C 3.733886 7.902037 9.787774 4.832195 6.777299 27 C 2.826350 6.475809 8.609848 4.833400 5.519608 28 C 4.869042 8.759637 10.727537 3.509554 7.870324 29 C 4.210439 7.492742 9.660559 3.510671 6.812379 30 C 5.062384 8.579434 10.672105 2.592225 7.888479 31 C 6.457101 9.711839 11.821798 1.163351 9.204195 32 H 3.327824 4.926442 5.930680 10.929117 2.141651 33 H 2.984689 2.715733 4.210111 9.390166 2.164436 34 H 4.006447 3.298482 3.917985 11.021339 2.202750 35 H 2.762026 5.289911 7.049376 9.265189 2.817258 36 H 4.038947 5.458573 6.746759 11.018857 2.762236 37 H 3.254823 6.374603 7.828947 10.142635 3.496949 38 H 3.747758 1.949212 4.037702 9.598327 1.929526 39 H 5.196233 3.508272 4.763616 11.353381 2.707016 40 H 7.574466 5.860611 5.259352 14.997468 4.724718 41 H 7.517732 5.178757 5.468257 13.819581 4.711137 42 H 6.390432 3.226984 2.153410 12.946172 3.905677 43 H 3.358199 7.254519 8.675272 7.739520 5.764978 44 H 7.139361 2.102542 2.149113 11.998412 4.873259 45 H 4.092915 8.328627 10.065763 5.636324 7.080245 46 H 2.449519 5.703829 7.891882 5.655193 4.724417 47 H 5.836259 9.723363 11.632892 3.489454 8.857174 48 H 4.844471 7.616496 9.834226 3.491472 7.135300 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837535 4.485192 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391987 5.858030 4.277854 2.217054 19 C 4.446396 4.371227 2.449705 4.860312 5.826874 20 C 4.736303 4.795440 2.440053 4.672061 6.148683 21 C 4.801592 2.524179 3.399574 5.990565 5.395922 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186959 6.519528 24 C 4.923101 5.511357 6.978101 5.317751 3.577390 25 C 5.569734 3.464774 4.004750 6.468801 6.134981 26 C 6.153047 6.667075 8.284598 6.581799 4.721995 27 C 5.197022 5.739573 6.963609 5.365358 4.113425 28 C 7.342565 7.790691 9.377597 7.654224 5.969708 29 C 6.558461 7.010369 8.228364 6.631824 5.499000 30 C 7.519752 7.943241 9.356026 7.678981 6.297372 31 C 8.893009 9.264943 10.649468 8.982357 7.707817 32 H 1.094997 2.809822 2.634729 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088848 2.863491 4.219226 3.066959 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781910 3.728800 39 H 3.738428 3.884110 2.130352 3.602696 4.903391 40 H 5.164053 5.049725 3.426894 5.648170 6.477658 41 H 5.618509 5.708877 3.426470 5.373882 7.003765 42 H 4.965363 2.862825 3.707336 6.236397 5.560429 43 H 4.949912 5.357375 7.149927 5.830896 3.498429 44 H 6.419688 4.447501 4.797095 7.182648 6.979106 45 H 6.339429 6.859036 8.567879 6.881329 4.849444 46 H 4.541345 5.120903 6.101617 4.615372 3.704772 47 H 8.284751 8.705080 10.370774 8.626184 6.868518 48 H 7.023334 7.435303 8.466930 6.967831 6.132952 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429735 4.095831 6.828471 4.139497 4.715406 22 C 6.643317 7.240937 1.373287 8.005493 8.520458 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083152 25 C 4.593756 4.088123 7.273495 5.190217 4.735633 26 C 9.101695 9.074457 2.508410 10.468750 10.447221 27 C 8.044963 7.455826 2.477827 9.343347 8.831462 28 C 10.286771 10.054026 3.777593 11.643889 11.437176 29 C 9.360551 8.614037 3.757829 10.638841 9.975591 30 C 10.406311 9.851858 4.267276 11.724797 11.227264 31 C 11.745560 11.060551 5.696123 13.047258 12.423227 32 H 2.754880 3.848757 4.315791 3.986363 4.821223 33 H 4.123028 4.469499 3.599296 5.447252 5.719866 34 H 2.911255 4.165833 4.695149 4.192879 5.161619 35 H 4.560459 3.809875 4.072294 5.582884 4.971220 36 H 3.376480 2.978587 5.339540 4.162219 3.832177 37 H 4.562156 4.610650 4.326331 5.529888 5.567504 38 H 3.982754 2.872310 4.854439 5.031121 4.184337 39 H 3.354377 1.084380 6.522301 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.335991 4.593897 7.095292 3.970983 5.093091 43 H 7.561438 8.276814 2.219176 8.915174 9.544868 44 H 5.474730 4.613434 7.991487 5.950041 5.147273 45 H 9.242333 9.483064 2.740981 10.614339 10.832017 46 H 7.264299 6.481464 2.664157 8.516873 7.845678 47 H 11.229211 11.091946 4.655976 12.595955 12.474316 48 H 9.686952 8.682645 4.627605 10.907006 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845026 0.000000 23 C 4.711889 8.830620 0.000000 24 C 7.843987 2.536930 9.742246 0.000000 25 C 2.088776 7.646953 5.229363 7.989380 0.000000 26 C 8.942882 3.031960 11.056216 1.403335 9.161449 27 C 7.959499 3.767472 9.665118 1.403399 7.748909 28 C 9.986191 4.413396 12.144656 2.424899 9.992339 29 C 9.112783 4.950846 10.887344 2.425463 8.709961 30 C 10.065783 5.213667 12.071544 2.799733 9.789858 31 C 11.299243 6.618845 13.330882 4.228607 10.873220 32 H 4.795751 4.234697 4.850841 5.688860 5.923271 33 H 3.249442 3.771214 6.102927 4.611346 3.889070 34 H 2.646912 4.481985 5.145505 5.960023 4.132204 35 H 6.301968 4.868507 5.727067 4.860592 6.450387 36 H 5.962367 5.803517 4.328067 6.373988 6.413522 37 H 6.875243 4.699517 5.950573 5.373753 7.496200 38 H 3.673774 5.579383 5.080088 5.528062 3.133724 39 H 4.563264 7.204547 3.375758 7.307365 4.117126 40 H 4.626096 8.524110 2.163803 9.959933 5.921000 41 H 5.528896 9.387552 2.146254 9.745201 5.216018 42 H 1.080780 6.910113 4.801633 8.229418 3.148697 43 H 7.575067 1.081149 9.802908 2.946117 8.440438 44 H 3.133948 8.478235 5.777513 8.570687 1.081153 45 H 9.127166 2.741356 11.320252 2.164143 9.570503 46 H 7.298135 4.026465 8.742682 2.147550 6.977889 47 H 10.871486 5.079611 13.145599 3.409910 10.937054 48 H 9.411486 5.892234 11.021963 3.410703 8.778420 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811236 6.131964 8.076760 7.510309 8.385452 33 H 5.716867 4.881089 6.806506 6.118949 6.982054 34 H 7.005538 6.401237 8.222839 7.712930 8.537659 35 H 6.182620 4.658076 7.120287 5.838409 6.975647 36 H 7.659263 6.337927 8.712950 7.571497 8.677685 37 H 6.512103 5.578509 7.609178 6.822917 7.747803 38 H 6.868418 5.147535 7.712176 6.221490 7.433766 39 H 8.701840 6.876630 9.572266 7.940955 9.237196 40 H 11.144827 10.183092 12.369353 11.506570 12.538426 41 H 11.132197 9.361912 12.046653 10.424375 11.727803 42 H 9.263516 8.506244 10.389199 9.717834 10.598476 43 H 2.930095 4.310236 4.261863 5.311676 5.293925 44 H 9.745336 8.179722 10.467797 9.021862 10.139058 45 H 1.085408 3.406570 2.133996 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295742 3.306843 0.000000 34 H 9.899833 2.580936 1.778833 0.000000 35 H 8.215304 3.061753 4.278839 4.722917 0.000000 36 H 9.952651 2.503040 4.740264 4.524238 1.775893 37 H 9.054298 2.485512 4.903847 4.855916 1.774415 38 H 8.597612 4.033056 2.560414 3.472966 3.480695 39 H 10.376854 4.299984 4.507261 4.624587 3.483938 40 H 13.887836 4.520670 6.126478 4.665777 6.465100 41 H 12.858151 5.798293 6.571792 6.165767 5.526665 42 H 11.880019 4.722941 3.644496 2.545671 6.708018 43 H 6.628302 5.173742 4.587999 5.247684 5.931133 44 H 11.127737 6.856602 4.778547 5.183768 7.046710 45 H 4.583596 6.844413 5.935949 7.032785 6.641432 46 H 4.599186 5.558227 4.377672 5.886503 3.815934 47 H 2.672599 8.958687 7.704868 9.071003 8.136010 48 H 2.673288 8.038528 6.602018 8.237458 6.064672 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115724 4.659055 2.402313 0.000000 40 H 4.978543 6.192729 6.007490 4.954014 0.000000 41 H 4.495359 6.265500 4.738744 2.502602 4.302423 42 H 6.196420 7.013970 4.498288 5.230507 4.220462 43 H 6.849892 5.676917 6.556550 8.259595 9.368170 44 H 7.089119 8.242356 3.652964 4.475312 6.711780 45 H 7.968136 6.712007 7.407151 9.221839 11.202934 46 H 5.510597 4.979431 4.222062 5.847596 9.407367 47 H 9.698061 8.517387 8.749461 10.635294 13.285135 48 H 7.819064 7.243706 6.302692 7.904242 11.831316 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430402 7.574256 0.000000 44 H 5.422343 4.165623 9.274285 0.000000 45 H 11.588953 9.326926 2.285516 10.236720 0.000000 46 H 8.331787 7.907874 4.774900 7.380329 4.298009 47 H 13.104234 11.229869 4.720165 11.421587 2.460730 48 H 10.349793 10.106235 6.331241 8.969415 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629286 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0575862811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0032895645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2059. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2059. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1601 1399. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000910 -0.000001413 -0.000001075 2 9 0.000000624 -0.000000863 0.000000798 3 9 -0.000000457 0.000000919 0.000001976 4 8 -0.000000333 0.000000542 0.000000550 5 7 0.000000369 -0.000000417 0.000001824 6 7 -0.000000087 -0.000000203 -0.000001069 7 7 -0.000000058 0.000000233 0.000002089 8 7 0.000000395 -0.000000318 0.000003143 9 7 -0.000000747 0.000000624 -0.000002367 10 6 -0.000000070 0.000000066 0.000000383 11 6 0.000000064 -0.000000089 -0.000000551 12 6 0.000000434 -0.000000608 0.000000902 13 6 -0.000000104 0.000000347 0.000000804 14 6 -0.000000351 0.000000476 -0.000001036 15 6 0.000000471 -0.000000444 -0.000000929 16 6 0.000000135 -0.000000172 0.000000977 17 6 -0.000000609 0.000000977 0.000001072 18 6 0.000000190 -0.000000684 -0.000001456 19 6 0.000000004 0.000000012 0.000001321 20 6 -0.000000754 0.000001207 0.000001480 21 6 0.000000445 -0.000000496 0.000002338 22 6 0.000000786 -0.000001359 -0.000001362 23 6 -0.000000432 0.000000722 0.000001568 24 6 0.000000133 -0.000000384 -0.000001607 25 6 -0.000000138 0.000000302 0.000002885 26 6 0.000000628 -0.000000732 -0.000002019 27 6 -0.000000231 0.000000372 -0.000001619 28 6 0.000000216 -0.000000446 -0.000002445 29 6 -0.000000339 0.000000573 -0.000001571 30 6 -0.000000274 0.000000160 -0.000002011 31 6 -0.000000253 0.000000518 -0.000002356 32 1 0.000000317 -0.000000548 -0.000000467 33 1 0.000000474 -0.000000622 0.000000694 34 1 0.000000694 -0.000000992 0.000000833 35 1 -0.000000622 0.000000841 -0.000001033 36 1 -0.000000513 0.000000716 -0.000000756 37 1 -0.000000271 0.000000294 -0.000001670 38 1 -0.000000474 0.000000728 0.000000966 39 1 -0.000000875 0.000001381 0.000000970 40 1 0.000000298 -0.000000360 0.000001443 41 1 -0.000001068 0.000001751 0.000001676 42 1 0.000000855 -0.000001101 0.000002346 43 1 0.000001112 -0.000001786 -0.000001612 44 1 -0.000000293 0.000000649 0.000003304 45 1 0.000000755 -0.000001283 -0.000002224 46 1 -0.000000506 0.000000618 -0.000001060 47 1 0.000000387 -0.000000817 -0.000002627 48 1 -0.000000836 0.000001108 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000047 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= 5.87D-11 DEPred=-1.23D-11 R=-4.76D+00 Trust test=-4.76D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 Eigenvalues --- 0.00161 0.00253 0.00352 0.00371 0.00593 Eigenvalues --- 0.00733 0.01014 0.01295 0.01466 0.01520 Eigenvalues --- 0.01815 0.01909 0.01923 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02172 Eigenvalues --- 0.02182 0.02196 0.02205 0.02212 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02413 Eigenvalues --- 0.02477 0.02510 0.02586 0.02794 0.04044 Eigenvalues --- 0.04862 0.05094 0.05221 0.05608 0.05648 Eigenvalues --- 0.05689 0.05798 0.06165 0.06655 0.06966 Eigenvalues --- 0.07857 0.08022 0.08453 0.09187 0.12626 Eigenvalues --- 0.14318 0.15154 0.15537 0.15960 0.15996 Eigenvalues --- 0.16000 0.16006 0.16006 0.16014 0.16017 Eigenvalues --- 0.16054 0.16078 0.16262 0.16476 0.17178 Eigenvalues --- 0.17496 0.19915 0.20794 0.21826 0.22092 Eigenvalues --- 0.22624 0.22761 0.23174 0.23875 0.24047 Eigenvalues --- 0.24503 0.24713 0.24934 0.24988 0.25101 Eigenvalues --- 0.25228 0.25645 0.25876 0.26621 0.27403 Eigenvalues --- 0.28458 0.28844 0.29788 0.31437 0.32211 Eigenvalues --- 0.32754 0.33778 0.34216 0.34403 0.34447 Eigenvalues --- 0.34458 0.34593 0.34858 0.35203 0.35340 Eigenvalues --- 0.35361 0.35394 0.35470 0.35518 0.35557 Eigenvalues --- 0.35852 0.35921 0.36040 0.36069 0.36510 Eigenvalues --- 0.37267 0.41281 0.41840 0.42335 0.42811 Eigenvalues --- 0.43729 0.44878 0.44996 0.45442 0.45982 Eigenvalues --- 0.46520 0.46716 0.47089 0.47494 0.47632 Eigenvalues --- 0.49039 0.49483 0.49817 0.50455 0.52585 Eigenvalues --- 0.52857 0.53835 0.55228 0.57350 0.60826 Eigenvalues --- 0.63505 0.67158 1.26798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.63060291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40422 0.59578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 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0.00000 3.13981 D97 3.13912 0.00000 -0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D100 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12002 -0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01094 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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 0.000020 0.000004 NO Predicted change in Energy=-1.673051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645145 2.625603 2 9 0 -3.560380 -0.997015 1.758471 3 9 0 -6.956542 -0.901354 -1.468930 4 8 0 -0.770053 0.266321 -1.211792 5 7 0 -2.127408 1.985371 0.758427 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847149 2.694282 -0.356588 8 7 0 -3.715117 3.485905 0.629573 9 7 0 8.604795 0.948119 -1.738049 10 6 0 -1.495739 -0.219748 -0.106957 11 6 0 -0.874993 -1.587790 0.300830 12 6 0 -1.371145 0.792303 1.060031 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802832 -2.540069 -0.894116 15 6 0 0.486434 -1.413602 0.912339 16 6 0 -3.933700 -0.792073 0.472936 17 6 0 -3.419123 -0.218011 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960544 0.168021 20 6 0 -4.754766 -0.376500 -2.130776 21 6 0 -3.248264 2.459382 1.322237 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745292 -1.148030 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827840 3.582709 -0.387840 26 6 0 5.135992 -0.650153 1.222194 27 6 0 3.975494 -0.100825 -0.826434 28 6 0 6.337638 -0.258622 0.653758 29 6 0 5.172002 0.291890 -1.406225 30 6 0 6.360793 0.216246 -0.666392 31 6 0 7.597634 0.619490 -1.257410 32 1 0 -1.535689 -2.012694 1.063691 33 1 0 -0.318977 1.059880 1.182449 34 1 0 -1.749373 0.384434 1.996075 35 1 0 -0.130771 -2.138363 -1.653798 36 1 0 -1.793460 -2.675397 -1.336223 37 1 0 -0.427959 -3.516451 -0.576254 38 1 0 -0.979129 1.217309 -1.286385 39 1 0 -2.687002 0.064191 -2.521125 40 1 0 -5.989051 -1.246843 0.931397 41 1 0 -5.092937 -0.218777 -3.149155 42 1 0 -3.672750 2.036732 2.221829 43 1 0 3.089898 -1.218583 3.241061 44 1 0 -2.894415 4.325745 -1.170373 45 1 0 5.135252 -1.030823 2.238658 46 1 0 3.048566 -0.045076 -1.387212 47 1 0 7.260735 -0.322620 1.220838 48 1 0 5.194269 0.659047 -2.427345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550904 4.266662 6.300971 0.000000 5 N 4.998592 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058428 4.811620 7 N 5.874085 4.586318 6.346007 2.790431 1.350688 8 N 7.092973 4.625465 5.844535 4.736005 2.188384 9 N 9.346484 12.806275 15.673168 9.414328 11.067451 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594512 2.912426 6.360879 2.408142 1.444407 13 C 4.996170 2.372487 4.137592 2.423248 2.826811 14 C 3.952456 4.125688 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249437 9.941112 4.299886 5.628179 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881056 3.497770 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043650 5.803895 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616401 11.075405 5.078022 6.588535 25 C 7.018638 5.110493 6.190457 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453339 7.740675 27 C 4.966001 8.017124 10.980121 4.775303 6.641492 28 C 6.079131 9.986809 13.477912 7.367164 8.758051 29 C 6.285008 9.377156 12.187262 5.945290 7.799679 30 C 6.760637 10.285020 13.388223 7.151849 8.786892 31 C 8.185519 11.670899 14.634949 8.375261 10.025252 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249192 3.881921 7.411715 2.562342 2.075271 34 H 3.285823 2.290110 6.385462 3.356103 2.058564 35 H 4.398227 4.970762 6.939418 2.527164 5.177893 36 H 4.823023 3.939049 5.460976 3.117138 5.120727 37 H 3.893256 4.648716 7.089288 3.851013 5.910969 38 H 5.148874 4.564782 6.344409 0.976553 2.467736 39 H 6.424230 4.494874 4.502041 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377902 42 H 5.774131 3.070985 5.747812 4.832158 2.128911 43 H 2.450279 6.817137 11.100253 6.077176 6.606745 44 H 7.961951 6.111744 6.626657 4.581872 3.128245 45 H 4.438191 8.708945 12.648101 6.961380 8.002171 46 H 4.890283 7.381034 10.042015 3.835309 5.959630 47 H 6.784024 10.855431 14.481048 8.411783 9.678734 48 H 7.108606 9.844159 12.288028 6.099586 8.094148 6 7 8 9 10 6 N 0.000000 7 N 5.112149 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686470 12.799462 0.000000 10 C 3.187325 2.945738 4.381778 10.297823 0.000000 11 C 2.482803 4.439980 5.823809 10.022687 1.556649 12 C 3.560156 2.418866 3.596525 10.362090 1.549720 13 C 4.629036 3.311614 4.122960 11.725936 1.531752 14 C 3.005541 5.364510 6.864066 10.068919 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146864 4.286421 12.850315 2.570504 17 C 5.439020 3.599685 4.424613 12.080383 2.544383 18 C 1.375573 5.977266 7.784093 6.859462 4.378854 19 C 6.829907 5.038113 4.734651 14.139399 3.860908 20 C 6.781399 4.586031 4.859894 13.430812 3.839489 21 C 6.055166 2.199263 1.323437 12.334678 3.505948 22 C 2.314530 6.419678 7.936228 7.769214 4.751676 23 C 7.359308 5.197681 4.985598 14.379801 4.327128 24 C 2.448262 6.698661 8.664232 5.391957 5.478786 25 C 6.425587 1.323645 1.353426 11.809711 4.038820 26 C 3.733888 7.902028 9.787763 4.832195 6.777296 27 C 2.826347 6.475843 8.609883 4.833400 5.519617 28 C 4.869044 8.759633 10.727532 3.509554 7.870323 29 C 4.210436 7.492776 9.660595 3.510671 6.812388 30 C 5.062384 8.579449 10.672121 2.592225 7.888482 31 C 6.457101 9.711856 11.821818 1.163351 9.204199 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984695 2.715734 4.210111 9.390182 2.164436 34 H 4.006452 3.298482 3.917984 11.021353 2.202750 35 H 2.762025 5.289912 7.049377 9.265182 2.817258 36 H 4.038946 5.458573 6.746760 11.018850 2.762236 37 H 3.254819 6.374603 7.828948 10.142623 3.496949 38 H 3.747761 1.949212 4.037704 9.598336 1.929526 39 H 5.196232 3.508270 4.763617 11.353379 2.707017 40 H 7.574467 5.860608 5.259352 14.997471 4.724718 41 H 7.517731 5.178753 5.468258 13.819578 4.711136 42 H 6.390437 3.226984 2.153410 12.946190 3.905678 43 H 3.358199 7.254517 8.675270 7.739524 5.764977 44 H 7.139367 2.102542 2.149113 11.998435 4.873259 45 H 4.092919 8.328602 10.065734 5.636324 7.080239 46 H 2.449513 5.703884 7.891936 5.655193 4.724433 47 H 5.836261 9.723349 11.632875 3.489454 8.857170 48 H 4.844467 7.616546 9.834279 3.491472 7.135313 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496545 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511363 6.978102 5.317748 3.577390 25 C 5.569735 3.464775 4.004749 6.468801 6.134982 26 C 6.153049 6.667068 8.284596 6.581807 4.721997 27 C 5.197019 5.739597 6.963615 5.365342 4.113423 28 C 7.342567 7.790688 9.377595 7.654229 5.969709 29 C 6.558459 7.010392 8.228370 6.631809 5.498999 30 C 7.519752 7.943252 9.356028 7.678975 6.297372 31 C 8.893009 9.264955 10.649471 8.982350 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088848 2.863492 4.219225 3.066960 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728800 39 H 3.738429 3.884110 2.130352 3.602696 4.903390 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707339 6.236397 5.560430 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797094 7.182649 6.979106 45 H 6.339434 6.859019 8.567875 6.881347 4.849448 46 H 4.541339 5.120942 6.101627 4.615343 3.704769 47 H 8.284753 8.705071 10.370770 8.626194 6.868520 48 H 7.023329 7.435335 8.466938 6.967808 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429737 4.095833 6.828475 4.139498 4.715408 22 C 6.643318 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707175 1.467794 9.227311 9.083151 25 C 4.593755 4.088122 7.273499 5.190215 4.735631 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044970 7.455828 2.477827 9.343352 8.831463 28 C 10.286771 10.054024 3.777593 11.643889 11.437174 29 C 9.360558 8.614039 3.757829 10.638845 9.975592 30 C 10.406314 9.851858 4.267277 11.724799 11.227263 31 C 11.745564 11.060551 5.696124 13.047261 12.423226 32 H 2.754881 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469498 3.599300 5.447252 5.719866 34 H 2.911256 4.165833 4.695153 4.192879 5.161619 35 H 4.560457 3.809873 4.072294 5.582881 4.971217 36 H 3.376477 2.978587 5.339539 4.162216 3.832177 37 H 4.562155 4.610650 4.326330 5.529887 5.567504 38 H 3.982753 2.872308 4.854440 5.031120 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335994 4.593900 7.095295 3.970987 5.093095 43 H 7.561439 8.276812 2.219176 8.915175 9.544867 44 H 5.474728 4.613432 7.991490 5.950038 5.147270 45 H 9.242330 9.483060 2.740982 10.614338 10.832015 46 H 7.264310 6.481470 2.664157 8.516880 7.845681 47 H 11.229209 11.091942 4.655976 12.595953 12.474313 48 H 9.686961 8.682649 4.627605 10.907013 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843995 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229361 7.989389 0.000000 26 C 8.942872 3.031959 11.056215 1.403335 9.161438 27 C 7.959530 3.767475 9.665120 1.403399 7.748945 28 C 9.986186 4.413396 12.144655 2.424900 9.992334 29 C 9.112816 4.950849 10.887346 2.425464 8.709999 30 C 10.065798 5.213669 12.071544 2.799734 9.789875 31 C 11.299260 6.618847 13.330883 4.228607 10.873239 32 H 4.795751 4.234697 4.850842 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611354 3.889071 34 H 2.646911 4.481985 5.145505 5.960031 4.132204 35 H 6.301969 4.868508 5.727064 4.860590 6.450388 36 H 5.962367 5.803518 4.328065 6.373986 6.413523 37 H 6.875243 4.699519 5.950573 5.373749 7.496200 38 H 3.673776 5.579381 5.080086 5.528066 3.133725 39 H 4.563266 7.204545 3.375758 7.307364 4.117125 40 H 4.626097 8.524113 2.163803 9.959935 5.920998 41 H 5.528897 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910112 4.801637 8.229425 3.148697 43 H 7.575065 1.081149 9.802908 2.946119 8.440436 44 H 3.133947 8.478234 5.777509 8.570696 1.081153 45 H 9.127140 2.741353 11.320251 2.164144 9.570476 46 H 7.298184 4.026468 8.742687 2.147550 6.977945 47 H 10.871471 5.079610 13.145597 3.409910 10.937038 48 H 9.411532 5.892237 11.021966 3.410703 8.778475 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716859 4.881119 6.806503 6.118978 6.982067 34 H 7.005534 6.401260 8.222838 7.712953 8.537670 35 H 6.182628 4.658058 7.120291 5.838392 6.975641 36 H 7.659270 6.337913 8.712955 7.571483 8.677680 37 H 6.512114 5.578485 7.609183 6.822893 7.747794 38 H 6.868412 5.147554 7.712172 6.221509 7.433773 39 H 8.701836 6.876631 9.572262 7.940956 9.237194 40 H 11.144827 10.183098 12.369354 11.506575 12.538430 41 H 11.132195 9.361911 12.046650 10.424373 11.727800 42 H 9.263507 8.506273 10.389194 9.717864 10.598490 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745325 8.179759 10.467792 9.021901 10.139076 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295757 3.306842 0.000000 34 H 9.899846 2.580935 1.778833 0.000000 35 H 8.215298 3.061753 4.278841 4.722918 0.000000 36 H 9.952645 2.503040 4.740264 4.524237 1.775893 37 H 9.054287 2.485512 4.903848 4.855916 1.774415 38 H 8.597621 4.033056 2.560415 3.472967 3.480695 39 H 10.376852 4.299986 4.507261 4.624587 3.483937 40 H 13.887839 4.520671 6.126478 4.665777 6.465097 41 H 12.858148 5.798295 6.571792 6.165767 5.526662 42 H 11.880035 4.722941 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587996 5.247685 5.931134 44 H 11.127757 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844419 5.935927 7.032770 6.641450 46 H 4.599186 5.558222 4.377720 5.886537 3.815901 47 H 2.672599 8.958689 7.704857 9.070995 8.136020 48 H 2.673289 8.038524 6.602058 8.237488 6.064646 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659055 2.402311 0.000000 40 H 4.978539 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738742 2.502602 4.302423 42 H 6.196421 7.013971 4.498290 5.230510 4.220466 43 H 6.849892 5.676919 6.556548 8.259593 9.368173 44 H 7.089119 8.242356 3.652965 4.475310 6.711777 45 H 7.968152 6.712033 7.407137 9.221835 11.202933 46 H 5.510572 4.979389 4.222097 5.847601 9.407375 47 H 9.698070 8.517400 8.749452 10.635289 13.285134 48 H 7.819042 7.243671 6.302721 7.904244 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422339 4.165623 9.274283 0.000000 45 H 11.588951 9.326900 2.285506 10.236691 0.000000 46 H 8.331787 7.907919 4.774907 7.380387 4.298009 47 H 13.104230 11.229854 4.720163 11.421570 2.460729 48 H 10.349792 10.106278 6.331248 8.969474 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573492665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030525623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2396 712. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000885 -0.000001397 -0.000001090 2 9 0.000000614 -0.000000855 0.000000771 3 9 -0.000000429 0.000000925 0.000001981 4 8 -0.000000363 0.000000574 0.000000451 5 7 0.000000437 -0.000000497 0.000001879 6 7 0.000000118 -0.000000171 -0.000001075 7 7 -0.000000009 0.000000319 0.000001901 8 7 0.000000493 -0.000000352 0.000003051 9 7 -0.000000587 0.000000684 -0.000002446 10 6 0.000000031 0.000000085 0.000000374 11 6 0.000000103 -0.000000154 -0.000000526 12 6 0.000000425 -0.000000636 0.000000902 13 6 -0.000000069 0.000000332 0.000000901 14 6 -0.000000356 0.000000475 -0.000001016 15 6 0.000000252 -0.000000507 -0.000000852 16 6 0.000000037 -0.000000198 0.000001054 17 6 -0.000000687 0.000000996 0.000000941 18 6 0.000000410 -0.000000635 -0.000001366 19 6 0.000000024 0.000000032 0.000001278 20 6 -0.000000778 0.000001196 0.000001504 21 6 0.000000270 -0.000000377 0.000002386 22 6 0.000000815 -0.000001321 -0.000001520 23 6 -0.000000431 0.000000715 0.000001597 24 6 0.000000134 -0.000000374 -0.000001635 25 6 -0.000000217 0.000000291 0.000003013 26 6 0.000000358 -0.000000781 -0.000002104 27 6 -0.000000270 0.000000311 -0.000001359 28 6 0.000000221 -0.000000538 -0.000002238 29 6 -0.000000566 0.000000599 -0.000001646 30 6 -0.000000242 0.000000177 -0.000002043 31 6 -0.000000270 0.000000507 -0.000002342 32 1 0.000000306 -0.000000536 -0.000000476 33 1 0.000000483 -0.000000610 0.000000683 34 1 0.000000688 -0.000001015 0.000000860 35 1 -0.000000609 0.000000858 -0.000001048 36 1 -0.000000532 0.000000721 -0.000000760 37 1 -0.000000272 0.000000297 -0.000001660 38 1 -0.000000452 0.000000717 0.000001010 39 1 -0.000000836 0.000001374 0.000000973 40 1 0.000000316 -0.000000353 0.000001439 41 1 -0.000001064 0.000001748 0.000001682 42 1 0.000000851 -0.000001124 0.000002371 43 1 0.000001088 -0.000001782 -0.000001675 44 1 -0.000000271 0.000000618 0.000003310 45 1 0.000000775 -0.000001308 -0.000002286 46 1 -0.000000465 0.000000653 -0.000001057 47 1 0.000000447 -0.000000834 -0.000002647 48 1 -0.000000806 0.000001151 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000033 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= -2.55D-11 DEPred=-1.67D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00178 0.00270 0.00346 0.00383 0.00589 Eigenvalues --- 0.00738 0.01013 0.01252 0.01457 0.01520 Eigenvalues --- 0.01816 0.01910 0.01918 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02236 0.02244 0.02258 0.02273 0.02412 Eigenvalues --- 0.02465 0.02510 0.02584 0.02791 0.04047 Eigenvalues --- 0.04861 0.05107 0.05220 0.05588 0.05648 Eigenvalues --- 0.05690 0.05791 0.06131 0.06640 0.06958 Eigenvalues --- 0.07819 0.08027 0.08449 0.09188 0.12631 Eigenvalues --- 0.14218 0.15148 0.15554 0.15958 0.15999 Eigenvalues --- 0.16000 0.16005 0.16006 0.16013 0.16017 Eigenvalues --- 0.16058 0.16076 0.16252 0.16475 0.17157 Eigenvalues --- 0.17461 0.19916 0.20814 0.21770 0.22103 Eigenvalues --- 0.22614 0.22762 0.23202 0.23865 0.24028 Eigenvalues --- 0.24503 0.24731 0.24944 0.24989 0.25088 Eigenvalues --- 0.25241 0.25646 0.25875 0.26604 0.27404 Eigenvalues --- 0.28481 0.28826 0.29782 0.31465 0.32186 Eigenvalues --- 0.32762 0.33716 0.34217 0.34427 0.34446 Eigenvalues --- 0.34469 0.34597 0.34858 0.35252 0.35338 Eigenvalues --- 0.35357 0.35372 0.35465 0.35523 0.35554 Eigenvalues --- 0.35859 0.35926 0.36049 0.36092 0.36579 Eigenvalues --- 0.37272 0.41211 0.41980 0.42330 0.42802 Eigenvalues --- 0.43771 0.44817 0.44998 0.45446 0.45902 Eigenvalues --- 0.46489 0.46590 0.46993 0.47477 0.47651 Eigenvalues --- 0.49024 0.49473 0.49777 0.50356 0.52613 Eigenvalues --- 0.52941 0.53821 0.55197 0.57377 0.60793 Eigenvalues --- 0.63319 0.67168 1.26701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.42714540D-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= 1.78269486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12567 D5 -2.84975 -0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 -0.00000 0.00000 -0.00000 -0.00000 3.00494 D9 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 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0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-3.363965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645149 2.625604 2 9 0 -3.560377 -0.997005 1.758476 3 9 0 -6.956545 -0.901354 -1.468920 4 8 0 -0.770054 0.266313 -1.211798 5 7 0 -2.127402 1.985373 0.758417 6 7 0 1.553461 -1.072890 0.258506 7 7 0 -1.847143 2.694279 -0.356601 8 7 0 -3.715112 3.485906 0.629557 9 7 0 8.604791 0.948136 -1.738041 10 6 0 -1.495738 -0.219750 -0.106959 11 6 0 -0.874994 -1.587792 0.300833 12 6 0 -1.371140 0.792305 1.060025 13 6 0 -2.971509 -0.418703 -0.465821 14 6 0 -0.802834 -2.540075 -0.894111 15 6 0 0.486433 -1.413604 0.912341 16 6 0 -3.933700 -0.792068 0.472941 17 6 0 -3.419125 -0.218018 -1.772632 18 6 0 2.652039 -0.969282 1.079842 19 6 0 -5.274921 -0.960538 0.168028 20 6 0 -4.754769 -0.376506 -2.130772 21 6 0 -3.248259 2.459385 1.322226 22 6 0 2.407036 -1.242441 2.403200 23 6 0 -5.662754 -0.745292 -1.148023 24 6 0 3.938452 -0.572861 0.494681 25 6 0 -2.827835 3.582707 -0.387856 26 6 0 5.135995 -0.650181 1.222185 27 6 0 3.975487 -0.100793 -0.826421 28 6 0 6.337640 -0.258646 0.653751 29 6 0 5.171995 0.291926 -1.406211 30 6 0 6.360791 0.216255 -0.666387 31 6 0 7.597630 0.619503 -1.257404 32 1 0 -1.535691 -2.012693 1.063694 33 1 0 -0.318972 1.059881 1.182439 34 1 0 -1.749367 0.384440 1.996071 35 1 0 -0.130772 -2.138373 -1.653794 36 1 0 -1.793463 -2.675403 -1.336218 37 1 0 -0.427963 -3.516457 -0.576245 38 1 0 -0.979128 1.217301 -1.286393 39 1 0 -2.687004 0.064178 -2.521127 40 1 0 -5.989050 -1.246833 0.931407 41 1 0 -5.092941 -0.218788 -3.149151 42 1 0 -3.672745 2.036739 2.221818 43 1 0 3.089899 -1.218587 3.241061 44 1 0 -2.894409 4.325739 -1.170391 45 1 0 5.135258 -1.030878 2.238640 46 1 0 3.048556 -0.045024 -1.387192 47 1 0 7.260741 -0.322667 1.220823 48 1 0 5.194258 0.659108 -2.427321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550908 4.266662 6.300970 0.000000 5 N 4.998597 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329823 8.685253 3.058428 4.811615 7 N 5.874092 4.586317 6.346008 2.790431 1.350688 8 N 7.092979 4.625461 5.844531 4.736004 2.188384 9 N 9.346483 12.806269 15.673169 9.414326 11.067436 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594517 2.912426 6.360879 2.408142 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826810 14 C 3.952454 4.125691 6.394057 2.824502 4.996500 15 C 1.749860 4.155259 7.831393 2.985438 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249435 9.941111 4.299887 5.628176 19 C 6.549092 2.338913 2.347543 4.868563 4.351301 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881061 3.497766 5.730309 4.168014 1.341226 22 C 1.713114 6.007157 10.138358 5.043654 5.803898 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976586 7.616398 11.075404 5.078022 6.588528 25 C 7.018644 5.110491 6.190456 3.988961 2.087109 26 C 4.704941 8.719792 12.390910 6.453343 7.740682 27 C 4.965999 8.017116 10.980120 4.775295 6.641465 28 C 6.079131 9.986808 13.477913 7.367168 8.758054 29 C 6.285007 9.377148 12.187260 5.945283 7.799652 30 C 6.760636 10.285015 13.388223 7.151847 8.786880 31 C 8.185518 11.670894 14.634950 8.375259 10.025238 32 H 2.798282 2.369325 6.085628 3.310276 4.053128 33 H 3.249200 3.881921 7.411715 2.562342 2.075272 34 H 3.285826 2.290109 6.385462 3.356103 2.058564 35 H 4.398225 4.970764 6.939421 2.527164 5.177893 36 H 4.823022 3.939053 5.460978 3.117136 5.120727 37 H 3.893251 4.648718 7.089288 3.851013 5.910969 38 H 5.148879 4.564782 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330215 3.841816 40 H 6.966786 2.577772 2.610933 5.841307 5.038790 41 H 8.342801 5.199921 2.600402 4.761934 5.377903 42 H 5.774135 3.070979 5.747806 4.832157 2.128912 43 H 2.450280 6.817135 11.100252 6.077180 6.606748 44 H 7.961958 6.111742 6.626656 4.581871 3.128245 45 H 4.438191 8.708948 12.648101 6.961388 8.002191 46 H 4.890282 7.381022 10.042013 3.835293 5.959588 47 H 6.784025 10.855432 14.481050 8.411789 9.678745 48 H 7.108605 9.844148 12.288026 6.099574 8.094110 6 7 8 9 10 6 N 0.000000 7 N 5.112145 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686455 12.799445 0.000000 10 C 3.187323 2.945739 4.381776 10.297819 0.000000 11 C 2.482803 4.439981 5.823808 10.022687 1.556649 12 C 3.560151 2.418867 3.596525 10.362078 1.549720 13 C 4.629035 3.311614 4.122956 11.725934 1.531752 14 C 3.005543 5.364510 6.864064 10.068925 2.546298 15 C 1.296971 4.891880 6.460506 8.860591 2.528489 16 C 5.498525 4.146864 4.286417 12.850312 2.570504 17 C 5.439020 3.599687 4.424610 12.080383 2.544383 18 C 1.375573 5.977265 7.784091 6.859462 4.378853 19 C 6.829906 5.038114 4.734646 14.139397 3.860908 20 C 6.781399 4.586033 4.859890 13.430814 3.839489 21 C 6.055161 2.199263 1.323437 12.334662 3.505947 22 C 2.314530 6.419681 7.936231 7.769213 4.751677 23 C 7.359308 5.197682 4.985593 14.379801 4.327128 24 C 2.448262 6.698656 8.664226 5.391957 5.478784 25 C 6.425583 1.323645 1.353426 11.809695 4.038820 26 C 3.733886 7.902037 9.787773 4.832195 6.777298 27 C 2.826349 6.475815 8.609854 4.833400 5.519609 28 C 4.869043 8.759637 10.727538 3.509554 7.870324 29 C 4.210438 7.492748 9.660565 3.510672 6.812380 30 C 5.062384 8.579437 10.672108 2.592225 7.888479 31 C 6.457101 9.711842 11.821802 1.163351 9.204195 32 H 3.327824 4.926442 5.930678 10.929117 2.141651 33 H 2.984689 2.715734 4.210112 9.390167 2.164436 34 H 4.006446 3.298482 3.917985 11.021340 2.202750 35 H 2.762026 5.289912 7.049376 9.265188 2.817258 36 H 4.038947 5.458573 6.746757 11.018856 2.762236 37 H 3.254823 6.374603 7.828946 10.142634 3.496949 38 H 3.747759 1.949212 4.037702 9.598330 1.929526 39 H 5.196232 3.508272 4.763616 11.353380 2.707016 40 H 7.574466 5.860608 5.259346 14.997468 4.724718 41 H 7.517731 5.178756 5.468255 13.819581 4.711137 42 H 6.390431 3.226984 2.153410 12.946174 3.905676 43 H 3.358199 7.254521 8.675274 7.739521 5.764979 44 H 7.139362 2.102542 2.149113 11.998418 4.873258 45 H 4.092916 8.328624 10.065760 5.636324 7.080244 46 H 2.449518 5.703838 7.891891 5.655193 4.724418 47 H 5.836260 9.723362 11.632891 3.489454 8.857173 48 H 4.844470 7.616504 9.834234 3.491472 7.135301 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837535 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391987 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860312 5.826875 20 C 4.736303 4.795441 2.440053 4.672060 6.148683 21 C 4.801591 2.524179 3.399573 5.990564 5.395922 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072636 5.065337 2.795507 5.186958 6.519528 24 C 4.923101 5.511357 6.978101 5.317750 3.577390 25 C 5.569734 3.464775 4.004747 6.468800 6.134982 26 C 6.153047 6.667073 8.284598 6.581800 4.721995 27 C 5.197022 5.739575 6.963609 5.365355 4.113425 28 C 7.342565 7.790689 9.377596 7.654225 5.969708 29 C 6.558461 7.010371 8.228364 6.631822 5.499000 30 C 7.519752 7.943241 9.356026 7.678980 6.297372 31 C 8.893009 9.264943 10.649469 8.982356 7.707817 32 H 1.094997 2.809822 2.634729 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184001 2.615293 34 H 2.743731 1.088849 2.863492 4.219226 3.066958 35 H 2.162769 4.182367 3.526802 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165375 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728801 39 H 3.738428 3.884111 2.130352 3.602695 4.903391 40 H 5.164054 5.049725 3.426894 5.648171 6.477659 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965362 2.862825 3.707335 6.236396 5.560428 43 H 4.949912 5.357376 7.149927 5.830896 3.498429 44 H 6.419688 4.447501 4.797093 7.182648 6.979106 45 H 6.339430 6.859033 8.567878 6.881332 4.849445 46 H 4.541344 5.120908 6.101618 4.615367 3.704772 47 H 8.284751 8.705078 10.370773 8.626186 6.868519 48 H 7.023333 7.435306 8.466931 6.967828 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429733 4.095831 6.828472 4.139494 4.715405 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083151 25 C 4.593753 4.088121 7.273497 5.190213 4.735631 26 C 9.101695 9.074456 2.508410 10.468750 10.447221 27 C 8.044964 7.455826 2.477827 9.343347 8.831462 28 C 10.286771 10.054026 3.777593 11.643889 11.437176 29 C 9.360552 8.614037 3.757829 10.638841 9.975591 30 C 10.406311 9.851858 4.267276 11.724797 11.227264 31 C 11.745561 11.060551 5.696124 13.047259 12.423227 32 H 2.754880 3.848757 4.315791 3.986363 4.821223 33 H 4.123028 4.469499 3.599297 5.447252 5.719867 34 H 2.911256 4.165834 4.695148 4.192879 5.161619 35 H 4.560460 3.809875 4.072294 5.582884 4.971220 36 H 3.376480 2.978586 5.339540 4.162219 3.832177 37 H 4.562157 4.610650 4.326331 5.529888 5.567503 38 H 3.982753 2.872308 4.854440 5.031120 4.184336 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.335989 4.593897 7.095292 3.970981 5.093091 43 H 7.561438 8.276814 2.219176 8.915174 9.544868 44 H 5.474726 4.613432 7.991489 5.950036 5.147270 45 H 9.242333 9.483064 2.740981 10.614339 10.832017 46 H 7.264301 6.481464 2.664157 8.516874 7.845678 47 H 11.229210 11.091945 4.655976 12.595954 12.474316 48 H 9.686953 8.682645 4.627605 10.907007 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845026 0.000000 23 C 4.711887 8.830621 0.000000 24 C 7.843988 2.536931 9.742246 0.000000 25 C 2.088776 7.646955 5.229359 7.989383 0.000000 26 C 8.942880 3.031960 11.056216 1.403335 9.161449 27 C 7.959504 3.767472 9.665118 1.403399 7.748916 28 C 9.986191 4.413396 12.144656 2.424899 9.992340 29 C 9.112788 4.950847 10.887344 2.425463 8.709968 30 C 10.065786 5.213668 12.071544 2.799733 9.789863 31 C 11.299246 6.618846 13.330882 4.228607 10.873224 32 H 4.795749 4.234697 4.850840 5.688860 5.923270 33 H 3.249442 3.771215 6.102927 4.611346 3.889071 34 H 2.646912 4.481984 5.145505 5.960023 4.132204 35 H 6.301968 4.868507 5.727067 4.860592 6.450388 36 H 5.962366 5.803517 4.328067 6.373987 6.413521 37 H 6.875242 4.699517 5.950573 5.373753 7.496199 38 H 3.673775 5.579385 5.080086 5.528064 3.133724 39 H 4.563264 7.204547 3.375758 7.307365 4.117125 40 H 4.626092 8.524111 2.163803 9.959933 5.920996 41 H 5.528895 9.387552 2.146254 9.745201 5.216016 42 H 1.080780 6.910113 4.801632 8.229418 3.148696 43 H 7.575068 1.081149 9.802908 2.946118 8.440440 44 H 3.133947 8.478237 5.777508 8.570690 1.081153 45 H 9.127163 2.741356 11.320252 2.164143 9.570500 46 H 7.298142 4.026465 8.742683 2.147550 6.977898 47 H 10.871484 5.079611 13.145599 3.409910 10.937054 48 H 9.411492 5.892235 11.021963 3.410703 8.778429 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792370 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402249 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811236 6.131964 8.076761 7.510309 8.385452 33 H 5.716865 4.881092 6.806504 6.118952 6.982055 34 H 7.005536 6.401239 8.222837 7.712932 8.537659 35 H 6.182621 4.658073 7.120287 5.838406 6.975646 36 H 7.659264 6.337925 8.712951 7.571495 8.677684 37 H 6.512106 5.578506 7.609179 6.822914 7.747803 38 H 6.868419 5.147539 7.712176 6.221493 7.433767 39 H 8.701839 6.876630 9.572265 7.940955 9.237195 40 H 11.144827 10.183093 12.369353 11.506570 12.538427 41 H 11.132197 9.361912 12.046652 10.424374 11.727802 42 H 9.263514 8.506248 10.389198 9.717838 10.598477 43 H 2.930094 4.310237 4.261864 5.311677 5.293926 44 H 9.745337 8.179730 10.467799 9.021869 10.139063 45 H 1.085408 3.406570 2.133995 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295743 3.306843 0.000000 34 H 9.899834 2.580936 1.778833 0.000000 35 H 8.215303 3.061753 4.278839 4.722917 0.000000 36 H 9.952650 2.503040 4.740264 4.524238 1.775893 37 H 9.054297 2.485512 4.903847 4.855915 1.774415 38 H 8.597615 4.033055 2.560414 3.472967 3.480696 39 H 10.376853 4.299984 4.507261 4.624587 3.483938 40 H 13.887836 4.520670 6.126478 4.665777 6.465101 41 H 12.858151 5.798292 6.571792 6.165767 5.526665 42 H 11.880021 4.722939 3.644496 2.545670 6.708017 43 H 6.628304 5.173742 4.588000 5.247684 5.931132 44 H 11.127742 6.856601 4.778548 5.183768 7.046710 45 H 4.583596 6.844414 5.935945 7.032781 6.641434 46 H 4.599187 5.558226 4.377677 5.886507 3.815929 47 H 2.672600 8.958687 7.704865 9.071000 8.136011 48 H 2.673289 8.038527 6.602022 8.237461 6.064668 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818357 0.000000 39 H 3.115723 4.659054 2.402312 0.000000 40 H 4.978543 6.192730 6.007489 4.954014 0.000000 41 H 4.495358 6.265500 4.738743 2.502602 4.302423 42 H 6.196419 7.013968 4.498288 5.230507 4.220459 43 H 6.849892 5.676917 6.556552 8.259595 9.368171 44 H 7.089117 8.242355 3.652964 4.475311 6.711775 45 H 7.968138 6.712012 7.407150 9.221838 11.202934 46 H 5.510593 4.979425 4.222068 5.847596 9.407368 47 H 9.698063 8.517389 8.749461 10.635293 13.285135 48 H 7.819061 7.243701 6.302697 7.904242 11.831317 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430402 7.574256 0.000000 44 H 5.422340 4.165623 9.274288 0.000000 45 H 11.588953 9.326921 2.285514 10.236718 0.000000 46 H 8.331787 7.907880 4.774902 7.380339 4.298009 47 H 13.104233 11.229866 4.720165 11.421587 2.460730 48 H 10.349793 10.106241 6.331242 8.969426 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629286 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0576135843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0033168591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000904 -0.000001414 -0.000001067 2 9 0.000000599 -0.000000846 0.000000739 3 9 -0.000000567 0.000000909 0.000001942 4 8 -0.000000374 0.000000629 0.000000506 5 7 0.000000258 -0.000000319 0.000001816 6 7 -0.000000076 -0.000000204 -0.000001049 7 7 -0.000000105 0.000000153 0.000002200 8 7 0.000000281 -0.000000232 0.000003182 9 7 -0.000000688 0.000000646 -0.000002397 10 6 -0.000000133 0.000000073 0.000000411 11 6 0.000000063 -0.000000146 -0.000000499 12 6 0.000000419 -0.000000538 0.000000924 13 6 -0.000000224 0.000000288 0.000000802 14 6 -0.000000363 0.000000493 -0.000001007 15 6 0.000000432 -0.000000448 -0.000000977 16 6 0.000000270 -0.000000142 0.000000867 17 6 -0.000000526 0.000000970 0.000001210 18 6 0.000000276 -0.000000671 -0.000001441 19 6 0.000000023 0.000000009 0.000001359 20 6 -0.000000702 0.000001228 0.000001435 21 6 0.000000651 -0.000000698 0.000002379 22 6 0.000000779 -0.000001346 -0.000001396 23 6 -0.000000397 0.000000715 0.000001630 24 6 0.000000150 -0.000000368 -0.000001630 25 6 -0.000000000 0.000000279 0.000002764 26 6 0.000000564 -0.000000744 -0.000002067 27 6 -0.000000229 0.000000352 -0.000001507 28 6 0.000000220 -0.000000452 -0.000002431 29 6 -0.000000368 0.000000582 -0.000001588 30 6 -0.000000297 0.000000147 -0.000001993 31 6 -0.000000310 0.000000499 -0.000002326 32 1 0.000000339 -0.000000535 -0.000000488 33 1 0.000000428 -0.000000623 0.000000694 34 1 0.000000717 -0.000000986 0.000000814 35 1 -0.000000619 0.000000841 -0.000001045 36 1 -0.000000502 0.000000719 -0.000000755 37 1 -0.000000267 0.000000285 -0.000001678 38 1 -0.000000417 0.000000688 0.000000952 39 1 -0.000000895 0.000001369 0.000000982 40 1 0.000000292 -0.000000364 0.000001453 41 1 -0.000001083 0.000001753 0.000001660 42 1 0.000000840 -0.000001093 0.000002341 43 1 0.000001112 -0.000001780 -0.000001633 44 1 -0.000000308 0.000000698 0.000003270 45 1 0.000000757 -0.000001287 -0.000002241 46 1 -0.000000490 0.000000619 -0.000001066 47 1 0.000000391 -0.000000811 -0.000002636 48 1 -0.000000825 0.000001104 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001111 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 0.000000039 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= -2.91D-11 DEPred=-3.36D-12 R= 8.65D+00 Trust test= 8.65D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00165 0.00256 0.00351 0.00371 0.00593 Eigenvalues --- 0.00732 0.01014 0.01288 0.01465 0.01520 Eigenvalues --- 0.01816 0.01909 0.01923 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02172 Eigenvalues --- 0.02181 0.02196 0.02205 0.02212 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02412 Eigenvalues --- 0.02475 0.02510 0.02595 0.02792 0.04044 Eigenvalues --- 0.04861 0.05091 0.05223 0.05607 0.05648 Eigenvalues --- 0.05689 0.05795 0.06159 0.06652 0.06954 Eigenvalues --- 0.07847 0.08024 0.08453 0.09191 0.12620 Eigenvalues --- 0.14316 0.15174 0.15522 0.15962 0.15996 Eigenvalues --- 0.16000 0.16006 0.16006 0.16014 0.16015 Eigenvalues --- 0.16056 0.16081 0.16260 0.16480 0.17166 Eigenvalues --- 0.17486 0.19910 0.20770 0.21811 0.22094 Eigenvalues --- 0.22621 0.22765 0.23173 0.23878 0.24042 Eigenvalues --- 0.24509 0.24711 0.24941 0.24989 0.25105 Eigenvalues --- 0.25227 0.25650 0.25875 0.26611 0.27418 Eigenvalues --- 0.28498 0.28829 0.29781 0.31485 0.32237 Eigenvalues --- 0.32769 0.33763 0.34212 0.34419 0.34449 Eigenvalues --- 0.34461 0.34596 0.34851 0.35220 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35519 0.35555 Eigenvalues --- 0.35856 0.35921 0.36051 0.36078 0.36533 Eigenvalues --- 0.37263 0.41321 0.41889 0.42335 0.42803 Eigenvalues --- 0.43622 0.44839 0.45053 0.45441 0.46044 Eigenvalues --- 0.46522 0.46731 0.47132 0.47487 0.47641 Eigenvalues --- 0.49009 0.49477 0.49799 0.50575 0.52586 Eigenvalues --- 0.52917 0.53864 0.55234 0.57362 0.60872 Eigenvalues --- 0.63507 0.67176 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.55070629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64685552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 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0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.079534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645126 2.625602 2 9 0 -3.560385 -0.997025 1.758463 3 9 0 -6.956533 -0.901358 -1.468953 4 8 0 -0.770050 0.266344 -1.211777 5 7 0 -2.127423 1.985370 0.758452 6 7 0 1.553467 -1.072886 0.258502 7 7 0 -1.847166 2.694292 -0.356557 8 7 0 -3.715148 3.485888 0.629602 9 7 0 8.604809 0.948073 -1.738068 10 6 0 -1.495739 -0.219738 -0.106950 11 6 0 -0.874990 -1.587781 0.300826 12 6 0 -1.371153 0.792304 1.060047 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802825 -2.540051 -0.894128 15 6 0 0.486436 -1.413593 0.912336 16 6 0 -3.933701 -0.792076 0.472927 17 6 0 -3.419115 -0.217997 -1.772635 18 6 0 2.652043 -0.969272 1.079839 19 6 0 -5.274919 -0.960551 0.168005 20 6 0 -4.754756 -0.376489 -2.130786 21 6 0 -3.248287 2.459364 1.322260 22 6 0 2.407036 -1.242420 2.403199 23 6 0 -5.662746 -0.745292 -1.148047 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827867 3.582709 -0.387807 26 6 0 5.135989 -0.650102 1.222209 27 6 0 3.975509 -0.100886 -0.826459 28 6 0 6.337637 -0.258583 0.653768 29 6 0 5.172019 0.291817 -1.406254 30 6 0 6.360803 0.216223 -0.666403 31 6 0 7.597645 0.619454 -1.257426 32 1 0 -1.535685 -2.012694 1.063683 33 1 0 -0.318987 1.059886 1.182467 34 1 0 -1.749378 0.384425 1.996088 35 1 0 -0.130766 -2.138337 -1.653807 36 1 0 -1.793453 -2.675380 -1.336235 37 1 0 -0.427948 -3.516434 -0.576273 38 1 0 -0.979135 1.217330 -1.286366 39 1 0 -2.686993 0.064213 -2.521123 40 1 0 -5.989052 -1.246859 0.931376 41 1 0 -5.092923 -0.218761 -3.149165 42 1 0 -3.672772 2.036702 2.221846 43 1 0 3.089896 -1.218567 3.241063 44 1 0 -2.894446 4.325751 -1.170333 45 1 0 5.135243 -1.030721 2.238692 46 1 0 3.048587 -0.045175 -1.387250 47 1 0 7.260728 -0.322542 1.220864 48 1 0 5.194294 0.658926 -2.427391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550891 4.266661 6.300971 0.000000 5 N 4.998576 3.456599 6.051019 2.946067 0.000000 6 N 2.562269 5.329833 8.685253 3.058429 4.811634 7 N 5.874071 4.586311 6.346003 2.790433 1.350688 8 N 7.092958 4.625449 5.844522 4.736005 2.188384 9 N 9.346486 12.806290 15.673167 9.414336 11.067493 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594497 2.912425 6.360881 2.408141 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826810 14 C 3.952463 4.125688 6.394049 2.824504 4.996500 15 C 1.749860 4.155265 7.831393 2.985432 4.290558 16 C 5.230960 1.354242 3.594490 3.737267 3.325413 17 C 6.230558 3.618770 3.615595 2.750762 3.595788 18 C 2.537307 6.249445 9.941112 4.299881 5.628188 19 C 6.549094 2.338913 2.347543 4.868563 4.351300 20 C 7.389887 4.115561 2.358248 4.139528 4.563874 21 C 5.881040 3.497756 5.730306 4.168014 1.341226 22 C 1.713114 6.007164 10.138358 5.043639 5.803890 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616411 11.075404 5.078021 6.588554 25 C 7.018623 5.110481 6.190446 3.988962 2.087109 26 C 4.704941 8.719797 12.390907 6.453330 7.740668 27 C 4.966003 8.017143 10.980123 4.775318 6.641550 28 C 6.079132 9.986815 13.477910 7.367159 8.758055 29 C 6.285010 9.377176 12.187263 5.945306 7.799739 30 C 6.760639 10.285033 13.388223 7.151854 8.786926 31 C 8.185520 11.670914 14.634949 8.375267 10.025290 32 H 2.798285 2.369328 6.085632 3.310276 4.053126 33 H 3.249176 3.881921 7.411716 2.562338 2.075271 34 H 3.285808 2.290113 6.385469 3.356102 2.058564 35 H 4.398233 4.970761 6.939408 2.527165 5.177894 36 H 4.823029 3.939046 5.460967 3.117143 5.120726 37 H 3.893268 4.648717 7.089282 3.851014 5.910969 38 H 5.148863 4.564779 6.344405 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330217 3.841819 40 H 6.966791 2.577773 2.610932 5.841307 5.038788 41 H 8.342797 5.199921 2.600403 4.761935 5.377904 42 H 5.774115 3.070969 5.747806 4.832156 2.128911 43 H 2.450278 6.817141 11.100252 6.077164 6.606737 44 H 7.961937 6.111731 6.626643 4.581873 3.128245 45 H 4.438191 8.708943 12.648099 6.961365 8.002139 46 H 4.890286 7.381059 10.042019 3.835339 5.959717 47 H 6.784024 10.855433 14.481045 8.411773 9.678722 48 H 7.108609 9.844184 12.288030 6.099610 8.094232 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976993 2.255767 0.000000 9 N 7.602104 10.686517 12.799519 0.000000 10 C 3.187330 2.945738 4.381774 10.297834 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362119 1.549720 13 C 4.629039 3.311610 4.122950 11.725943 1.531752 14 C 3.005535 5.364511 6.864059 10.068903 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146858 4.286407 12.850325 2.570503 17 C 5.439019 3.599684 4.424606 12.080383 2.544383 18 C 1.375573 5.977276 7.784105 6.859462 4.378855 19 C 6.829909 5.038108 4.734635 14.139406 3.860907 20 C 6.781397 4.586029 4.859884 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334727 3.505945 22 C 2.314529 6.419672 7.936225 7.769217 4.751671 23 C 7.359308 5.197677 4.985585 14.379803 4.327128 24 C 2.448262 6.698682 8.664256 5.391958 5.478791 25 C 6.425603 1.323645 1.353426 11.809767 4.038818 26 C 3.733891 7.902021 9.787759 4.832195 6.777293 27 C 2.826343 6.475907 8.609951 4.833400 5.519636 28 C 4.869046 8.759637 10.727540 3.509554 7.870323 29 C 4.210433 7.492844 9.660669 3.510672 6.812406 30 C 5.062384 8.579487 10.672165 2.592225 7.888492 31 C 6.457100 9.711899 11.821870 1.163351 9.204210 32 H 3.327824 4.926441 5.930673 10.929115 2.141651 33 H 2.984713 2.715734 4.210113 9.390216 2.164435 34 H 4.006463 3.298482 3.917984 11.021379 2.202752 35 H 2.762019 5.289914 7.049372 9.265165 2.817258 36 H 4.038941 5.458574 6.746750 11.018835 2.762237 37 H 3.254809 6.374604 7.828941 10.142598 3.496949 38 H 3.747770 1.949216 4.037704 9.598359 1.929525 39 H 5.196230 3.508272 4.763615 11.353377 2.707017 40 H 7.574471 5.860602 5.259334 14.997481 4.724718 41 H 7.517727 5.178752 5.468251 13.819571 4.711136 42 H 6.390448 3.226983 2.153410 12.946236 3.905673 43 H 3.358200 7.254510 8.675266 7.739530 5.764972 44 H 7.139382 2.102542 2.149113 11.998495 4.873257 45 H 4.092927 8.328570 10.065701 5.636322 7.080229 46 H 2.449505 5.703982 7.892034 5.655194 4.724462 47 H 5.836265 9.723337 11.632866 3.489454 8.857165 48 H 4.844462 7.616642 9.834382 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638537 1.395847 3.606755 4.887930 18 C 3.664612 4.391998 5.858031 4.277851 2.217055 19 C 4.446396 4.371228 2.449705 4.860306 5.826877 20 C 4.736302 4.795442 2.440053 4.672053 6.148681 21 C 4.801588 2.524179 3.399569 5.990560 5.395924 22 C 3.912919 4.496539 6.151304 4.781152 2.437350 23 C 5.072635 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511378 6.978105 5.317742 3.577391 25 C 5.569733 3.464775 4.004741 6.468798 6.134983 26 C 6.153053 6.667063 8.284594 6.581816 4.722000 27 C 5.197015 5.739642 6.963626 5.365313 4.113421 28 C 7.342569 7.790691 9.377595 7.654232 5.969711 29 C 6.558455 7.010437 8.228381 6.631780 5.498997 30 C 7.519751 7.943276 9.356033 7.678963 6.297372 31 C 8.893007 9.264982 10.649477 8.982336 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088848 2.863496 4.219226 3.066962 35 H 2.162769 4.182370 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416606 2.705441 3.781911 3.728800 39 H 3.738427 3.884113 2.130352 3.602692 4.903387 40 H 5.164054 5.049726 3.426894 5.648164 6.477663 41 H 5.618507 5.708879 3.426470 5.373874 7.003761 42 H 4.965358 2.862823 3.707332 6.236389 5.560429 43 H 4.949912 5.357367 7.149924 5.830900 3.498429 44 H 6.419687 4.447502 4.797086 7.182646 6.979108 45 H 6.339443 6.858994 8.567869 6.881372 4.849455 46 H 4.541331 5.121009 6.101645 4.615295 3.704764 47 H 8.284757 8.705062 10.370766 8.626206 6.868523 48 H 7.023323 7.435395 8.466954 6.967768 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749814 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429726 4.095829 6.828486 4.139487 4.715404 22 C 6.643320 7.240930 1.373288 8.005497 8.520453 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875241 7.707173 1.467795 9.227315 9.083149 25 C 4.593744 4.088116 7.273510 5.190202 4.735623 26 C 9.101696 9.074449 2.508411 10.468751 10.447214 27 C 8.044983 7.455832 2.477827 9.343362 8.831464 28 C 10.286773 10.054019 3.777594 11.643890 11.437169 29 C 9.360571 8.614043 3.757830 10.638855 9.975592 30 C 10.406323 9.851857 4.267277 11.724805 11.227260 31 C 11.745573 11.060551 5.696125 13.047267 12.423224 32 H 2.754884 3.848760 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599310 5.447253 5.719866 34 H 2.911261 4.165838 4.695159 4.192885 5.161625 35 H 4.560453 3.809864 4.072292 5.582874 4.971207 36 H 3.376472 2.978582 5.339537 4.162209 3.832170 37 H 4.562154 4.610646 4.326325 5.529884 5.567498 38 H 3.982749 2.872303 4.854443 5.031116 4.184330 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335983 4.593897 7.095305 3.970977 5.093091 43 H 7.561440 8.276807 2.219177 8.915177 9.544863 44 H 5.474716 4.613425 7.991501 5.950024 5.147260 45 H 9.242327 9.483054 2.740984 10.614336 10.832010 46 H 7.264329 6.481478 2.664157 8.516894 7.845685 47 H 11.229208 11.091935 4.655977 12.595952 12.474306 48 H 9.686978 8.682656 4.627605 10.907026 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845021 0.000000 23 C 4.711883 8.830620 0.000000 24 C 7.844017 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229350 7.989412 0.000000 26 C 8.942868 3.031957 11.056213 1.403336 9.161433 27 C 7.959592 3.767479 9.665125 1.403399 7.749014 28 C 9.986193 4.413396 12.144653 2.424900 9.992341 29 C 9.112882 4.950853 10.887350 2.425464 8.710074 30 C 10.065837 5.213671 12.071545 2.799734 9.789919 31 C 11.299305 6.618850 13.330884 4.228608 10.873290 32 H 4.795745 4.234698 4.850844 5.688860 5.923267 33 H 3.249443 3.771206 6.102927 4.611373 3.889072 34 H 2.646912 4.481980 5.145512 5.960044 4.132204 35 H 6.301965 4.868511 5.727056 4.860584 6.450386 36 H 5.962359 5.803520 4.328057 6.373980 6.413517 37 H 6.875238 4.699524 5.950568 5.373738 7.496197 38 H 3.673776 5.579374 5.080082 5.528075 3.133726 39 H 4.563265 7.204538 3.375758 7.307360 4.117123 40 H 4.626085 8.524117 2.163803 9.959942 5.920985 41 H 5.528895 9.387545 2.146254 9.745194 5.216009 42 H 1.080780 6.910108 4.801631 8.229445 3.148697 43 H 7.575060 1.081149 9.802908 2.946122 8.440430 44 H 3.133947 8.478229 5.777496 8.570720 1.081153 45 H 9.127109 2.741348 11.320248 2.164144 9.570442 46 H 7.298273 4.026473 8.742694 2.147549 6.978048 47 H 10.871462 5.079608 13.145593 3.409910 10.937027 48 H 9.411622 5.892242 11.021972 3.410703 8.778581 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510303 8.385450 33 H 5.716853 4.881175 6.806506 6.119032 6.982097 34 H 7.005528 6.401299 8.222840 7.712992 8.537692 35 H 6.182638 4.658026 7.120296 5.838361 6.975628 36 H 7.659279 6.337887 8.712958 7.571457 8.677668 37 H 6.512127 5.578441 7.609188 6.822850 7.747773 38 H 6.868406 5.147592 7.712171 6.221546 7.433791 39 H 8.701829 6.876633 9.572255 7.940957 9.237191 40 H 11.144831 10.183109 12.369358 11.506587 12.538438 41 H 11.132188 9.361908 12.046642 10.424369 11.727794 42 H 9.263502 8.506330 10.389201 9.717925 10.598526 43 H 2.930089 4.310249 4.261864 5.311690 5.293935 44 H 9.745320 8.179832 10.467799 9.021981 10.139122 45 H 1.085408 3.406571 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295789 3.306842 0.000000 34 H 9.899871 2.580934 1.778832 0.000000 35 H 8.215283 3.061753 4.278844 4.722919 0.000000 36 H 9.952631 2.503039 4.740266 4.524238 1.775893 37 H 9.054264 2.485512 4.903850 4.855916 1.774415 38 H 8.597642 4.033055 2.560415 3.472969 3.480696 39 H 10.376849 4.299987 4.507260 4.624592 3.483929 40 H 13.887848 4.520674 6.126480 4.665783 6.465092 41 H 12.858142 5.798296 6.571792 6.165773 5.526651 42 H 11.880077 4.722932 3.644496 2.545668 6.708013 43 H 6.628312 5.173742 4.587989 5.247677 5.931137 44 H 11.127812 6.856598 4.778550 5.183768 7.046709 45 H 4.583595 6.844427 5.935896 7.032745 6.641476 46 H 4.599187 5.558215 4.377803 5.886595 3.815844 47 H 2.672599 8.958694 7.704846 9.070986 8.136032 48 H 2.673289 8.038517 6.602129 8.237542 6.064600 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115724 4.659051 2.402308 0.000000 40 H 4.978532 6.192726 6.007485 4.954014 0.000000 41 H 4.495352 6.265494 4.738737 2.502601 4.302423 42 H 6.196410 7.013962 4.498289 5.230509 4.220454 43 H 6.849894 5.676924 6.556540 8.259585 9.368177 44 H 7.089114 8.242353 3.652966 4.475307 6.711762 45 H 7.968176 6.712071 7.407117 9.221826 11.202934 46 H 5.510529 4.979319 4.222160 5.847607 9.407390 47 H 9.698082 8.517417 8.749442 10.635280 13.285136 48 H 7.819004 7.243610 6.302775 7.904249 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430395 7.574249 0.000000 44 H 5.422330 4.165623 9.274277 0.000000 45 H 11.588945 9.326869 2.285493 10.236657 0.000000 46 H 8.331786 7.907999 4.774917 7.380494 4.298010 47 H 13.104221 11.229845 4.720160 11.421559 2.460728 48 H 10.349789 10.106361 6.331259 8.969588 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572503395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029535995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 766. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000001418 -0.000001174 2 9 0.000000536 -0.000000839 0.000000606 3 9 -0.000000747 0.000000891 0.000001900 4 8 -0.000000427 0.000000676 0.000000163 5 7 -0.000000004 -0.000000281 0.000001679 6 7 0.000000132 -0.000000213 -0.000000922 7 7 0.000000125 0.000000126 0.000001903 8 7 0.000000291 -0.000000205 0.000002924 9 7 -0.000000566 0.000000696 -0.000002460 10 6 -0.000000046 -0.000000028 0.000000697 11 6 0.000000144 -0.000000063 -0.000000556 12 6 0.000000526 -0.000000470 0.000000826 13 6 -0.000000155 0.000000346 0.000000681 14 6 -0.000000391 0.000000383 -0.000000969 15 6 0.000000272 -0.000000510 -0.000000849 16 6 0.000000251 -0.000000203 0.000001261 17 6 -0.000000604 0.000001027 0.000001086 18 6 0.000000393 -0.000000565 -0.000001395 19 6 -0.000000120 0.000000035 0.000001233 20 6 -0.000000878 0.000001154 0.000001492 21 6 0.000000798 -0.000000721 0.000002585 22 6 0.000000883 -0.000001336 -0.000001454 23 6 -0.000000008 0.000000778 0.000001649 24 6 0.000000166 -0.000000395 -0.000001693 25 6 -0.000000117 0.000000240 0.000003175 26 6 0.000000397 -0.000000769 -0.000002141 27 6 -0.000000378 0.000000316 -0.000001302 28 6 0.000000157 -0.000000552 -0.000002249 29 6 -0.000000454 0.000000600 -0.000001539 30 6 -0.000000188 0.000000187 -0.000002098 31 6 -0.000000351 0.000000500 -0.000002326 32 1 0.000000325 -0.000000527 -0.000000474 33 1 0.000000412 -0.000000594 0.000000708 34 1 0.000000629 -0.000001083 0.000000795 35 1 -0.000000597 0.000000882 -0.000001044 36 1 -0.000000528 0.000000717 -0.000000762 37 1 -0.000000272 0.000000303 -0.000001682 38 1 -0.000000351 0.000000707 0.000001059 39 1 -0.000000822 0.000001350 0.000001024 40 1 0.000000356 -0.000000362 0.000001478 41 1 -0.000001084 0.000001747 0.000001691 42 1 0.000000720 -0.000001037 0.000002374 43 1 0.000001152 -0.000001753 -0.000001735 44 1 -0.000000288 0.000000634 0.000003283 45 1 0.000000730 -0.000001339 -0.000002288 46 1 -0.000000445 0.000000650 -0.000001054 47 1 0.000000452 -0.000000826 -0.000002653 48 1 -0.000000822 0.000001145 -0.000001452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001114 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 0.000000050 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= 4.55D-13 DEPred=-2.08D-11 R=-2.19D-02 Trust test=-2.19D-02 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00163 0.00269 0.00348 0.00384 0.00591 Eigenvalues --- 0.00734 0.01013 0.01269 0.01459 0.01520 Eigenvalues --- 0.01818 0.01911 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02212 0.02222 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02411 Eigenvalues --- 0.02468 0.02510 0.02597 0.02793 0.04043 Eigenvalues --- 0.04860 0.05102 0.05220 0.05594 0.05648 Eigenvalues --- 0.05690 0.05790 0.06134 0.06642 0.06955 Eigenvalues --- 0.07833 0.08024 0.08450 0.09188 0.12637 Eigenvalues --- 0.14240 0.15140 0.15576 0.15966 0.15998 Eigenvalues --- 0.16000 0.16006 0.16006 0.16013 0.16016 Eigenvalues --- 0.16061 0.16077 0.16254 0.16474 0.17158 Eigenvalues --- 0.17472 0.19905 0.20800 0.21773 0.22095 Eigenvalues --- 0.22616 0.22761 0.23205 0.23865 0.24026 Eigenvalues --- 0.24512 0.24719 0.24940 0.24989 0.25101 Eigenvalues --- 0.25221 0.25645 0.25876 0.26619 0.27418 Eigenvalues --- 0.28512 0.28832 0.29778 0.31565 0.32212 Eigenvalues --- 0.32767 0.33796 0.34224 0.34432 0.34448 Eigenvalues --- 0.34472 0.34597 0.34849 0.35245 0.35338 Eigenvalues --- 0.35362 0.35377 0.35464 0.35521 0.35553 Eigenvalues --- 0.35864 0.35925 0.36063 0.36075 0.36570 Eigenvalues --- 0.37299 0.41281 0.41918 0.42334 0.42813 Eigenvalues --- 0.43681 0.44850 0.44965 0.45438 0.45981 Eigenvalues --- 0.46513 0.46642 0.47057 0.47481 0.47644 Eigenvalues --- 0.49012 0.49478 0.49744 0.50496 0.52605 Eigenvalues --- 0.52934 0.53853 0.55238 0.57372 0.60918 Eigenvalues --- 0.63427 0.67238 1.26739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.89616501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63413159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? 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=-2.090663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645150 2.625604 2 9 0 -3.560379 -0.997010 1.758474 3 9 0 -6.956544 -0.901353 -1.468923 4 8 0 -0.770054 0.266313 -1.211796 5 7 0 -2.127402 1.985372 0.758419 6 7 0 1.553461 -1.072891 0.258506 7 7 0 -1.847141 2.694279 -0.356598 8 7 0 -3.715107 3.485910 0.629562 9 7 0 8.604790 0.948137 -1.738044 10 6 0 -1.495738 -0.219751 -0.106958 11 6 0 -0.874994 -1.587793 0.300832 12 6 0 -1.371141 0.792303 1.060027 13 6 0 -2.971509 -0.418704 -0.465822 14 6 0 -0.802835 -2.540076 -0.894111 15 6 0 0.486433 -1.413605 0.912340 16 6 0 -3.933700 -0.792071 0.472939 17 6 0 -3.419124 -0.218016 -1.772632 18 6 0 2.652039 -0.969283 1.079842 19 6 0 -5.274921 -0.960540 0.168025 20 6 0 -4.754768 -0.376504 -2.130774 21 6 0 -3.248257 2.459387 1.322229 22 6 0 2.407036 -1.242442 2.403200 23 6 0 -5.662754 -0.745292 -1.148026 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827830 3.582709 -0.387852 26 6 0 5.135993 -0.650172 1.222188 27 6 0 3.975488 -0.100802 -0.826425 28 6 0 6.337638 -0.258637 0.653753 29 6 0 5.171995 0.291917 -1.406215 30 6 0 6.360790 0.216255 -0.666388 31 6 0 7.597629 0.619503 -1.257406 32 1 0 -1.535691 -2.012694 1.063694 33 1 0 -0.318973 1.059878 1.182443 34 1 0 -1.749370 0.384437 1.996072 35 1 0 -0.130774 -2.138373 -1.653794 36 1 0 -1.793464 -2.675404 -1.336218 37 1 0 -0.427963 -3.516458 -0.576246 38 1 0 -0.979126 1.217302 -1.286391 39 1 0 -2.687003 0.064182 -2.521126 40 1 0 -5.989051 -1.246836 0.931404 41 1 0 -5.092940 -0.218784 -3.149152 42 1 0 -3.672744 2.036741 2.221821 43 1 0 3.089899 -1.218588 3.241061 44 1 0 -2.894403 4.325743 -1.170386 45 1 0 5.135255 -1.030861 2.238645 46 1 0 3.048557 -0.045040 -1.387198 47 1 0 7.260738 -0.322650 1.220828 48 1 0 5.194259 0.659091 -2.427328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998596 3.456607 6.051020 2.946066 0.000000 6 N 2.562269 5.329823 8.685253 3.058427 4.811615 7 N 5.874090 4.586319 6.346009 2.790430 1.350688 8 N 7.092978 4.625467 5.844538 4.736005 2.188384 9 N 9.346483 12.806270 15.673167 9.414324 11.067435 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594516 2.912426 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125689 6.394057 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249435 9.941111 4.299886 5.628175 19 C 6.549093 2.338913 2.347543 4.868563 4.351303 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881060 3.497772 5.730314 4.168015 1.341226 22 C 1.713114 6.007158 10.138359 5.043653 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856930 24 C 3.976587 7.616398 11.075404 5.078020 6.588527 25 C 7.018643 5.110496 6.190461 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453341 7.740677 27 C 4.966000 8.017117 10.980119 4.775295 6.641470 28 C 6.079131 9.986808 13.477912 7.367165 8.758050 29 C 6.285007 9.377150 12.187259 5.945283 7.799656 30 C 6.760636 10.285016 13.388222 7.151846 8.786880 31 C 8.185518 11.670895 14.634948 8.375257 10.025237 32 H 2.798282 2.369324 6.085629 3.310277 4.053128 33 H 3.249197 3.881921 7.411715 2.562343 2.075271 34 H 3.285827 2.290109 6.385461 3.356103 2.058564 35 H 4.398226 4.970762 6.939419 2.527163 5.177892 36 H 4.823022 3.939050 5.460977 3.117138 5.120727 37 H 3.893252 4.648717 7.089289 3.851013 5.910969 38 H 5.148877 4.564782 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841815 40 H 6.966787 2.577772 2.610933 5.841306 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377902 42 H 5.774135 3.070986 5.747811 4.832158 2.128912 43 H 2.450280 6.817136 11.100253 6.077178 6.606746 44 H 7.961956 6.111746 6.626662 4.581872 3.128245 45 H 4.438191 8.708947 12.648101 6.961385 8.002182 46 H 4.890282 7.381025 10.042012 3.835296 5.959597 47 H 6.784025 10.855431 14.481049 8.411786 9.678737 48 H 7.108605 9.844150 12.288025 6.099575 8.094117 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686452 12.799441 0.000000 10 C 3.187323 2.945738 4.381778 10.297818 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560152 2.418866 3.596525 10.362079 1.549720 13 C 4.629035 3.311615 4.122961 11.725933 1.531752 14 C 3.005543 5.364510 6.864067 10.068925 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498525 4.146866 4.286424 12.850311 2.570504 17 C 5.439020 3.599687 4.424614 12.080381 2.544383 18 C 1.375573 5.977262 7.784089 6.859462 4.378852 19 C 6.829906 5.038115 4.734654 14.139396 3.860908 20 C 6.781398 4.586033 4.859896 13.430811 3.839489 21 C 6.055162 2.199263 1.323437 12.334661 3.505949 22 C 2.314530 6.419679 7.936229 7.769214 4.751677 23 C 7.359307 5.197683 4.985601 14.379799 4.327128 24 C 2.448262 6.698653 8.664223 5.391957 5.478784 25 C 6.425582 1.323645 1.353426 11.809690 4.038821 26 C 3.733887 7.902030 9.787765 4.832195 6.777297 27 C 2.826348 6.475818 8.609858 4.833400 5.519610 28 C 4.869043 8.759631 10.727530 3.509554 7.870322 29 C 4.210438 7.492751 9.660567 3.510672 6.812381 30 C 5.062385 8.579435 10.672105 2.592225 7.888479 31 C 6.457101 9.711840 11.821799 1.163351 9.204195 32 H 3.327824 4.926442 5.930681 10.929117 2.141651 33 H 2.984689 2.715734 4.210111 9.390169 2.164436 34 H 4.006448 3.298482 3.917985 11.021342 2.202750 35 H 2.762027 5.289911 7.049377 9.265188 2.817258 36 H 4.038947 5.458574 6.746761 11.018856 2.762236 37 H 3.254823 6.374603 7.828949 10.142633 3.496949 38 H 3.747758 1.949211 4.037703 9.598327 1.929526 39 H 5.196232 3.508271 4.763618 11.353378 2.707016 40 H 7.574466 5.860610 5.259355 14.997468 4.724718 41 H 7.517731 5.178755 5.468260 13.819578 4.711136 42 H 6.390433 3.226984 2.153410 12.946174 3.905678 43 H 3.358199 7.254519 8.675271 7.739522 5.764978 44 H 7.139361 2.102542 2.149113 11.998412 4.873260 45 H 4.092917 8.328614 10.065748 5.636324 7.080242 46 H 2.449517 5.703847 7.891900 5.655193 4.724422 47 H 5.836260 9.723353 11.632880 3.489454 8.857171 48 H 4.844469 7.616511 9.834241 3.491472 7.135303 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837534 4.485193 17 C 3.556423 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391988 5.858029 4.277854 2.217054 19 C 4.446396 4.371227 2.449705 4.860311 5.826875 20 C 4.736304 4.795440 2.440053 4.672061 6.148683 21 C 4.801593 2.524180 3.399576 5.990566 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511357 6.978100 5.317751 3.577390 25 C 5.569735 3.464775 4.004751 6.468802 6.134981 26 C 6.153048 6.667070 8.284597 6.581803 4.721996 27 C 5.197021 5.739580 6.963610 5.365352 4.113424 28 C 7.342566 7.790687 9.377595 7.654228 5.969709 29 C 6.558460 7.010376 8.228364 6.631819 5.498999 30 C 7.519752 7.943242 9.356025 7.678980 6.297372 31 C 8.893009 9.264944 10.649468 8.982356 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088849 2.863491 4.219225 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903391 40 H 5.164053 5.049725 3.426894 5.648169 6.477659 41 H 5.618509 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707339 6.236398 5.560429 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797096 7.182650 6.979106 45 H 6.339431 6.859028 8.567876 6.881338 4.849446 46 H 4.541342 5.120916 6.101619 4.615361 3.704771 47 H 8.284752 8.705074 10.370771 8.626190 6.868519 48 H 7.023332 7.435313 8.466931 6.967823 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429738 4.095833 6.828471 4.139499 4.715409 22 C 6.643318 7.240936 1.373287 8.005494 8.520457 23 C 2.370515 2.387892 8.611001 1.388789 1.387889 24 C 7.875233 7.707174 1.467794 9.227309 9.083150 25 C 4.593758 4.088124 7.273495 5.190218 4.735634 26 C 9.101695 9.074455 2.508410 10.468750 10.447219 27 C 8.044965 7.455825 2.477827 9.343348 8.831461 28 C 10.286770 10.054024 3.777593 11.643888 11.437174 29 C 9.360552 8.614036 3.757829 10.638841 9.975590 30 C 10.406311 9.851857 4.267277 11.724797 11.227262 31 C 11.745561 11.060549 5.696124 13.047258 12.423225 32 H 2.754880 3.848758 4.315791 3.986364 4.821224 33 H 4.123028 4.469499 3.599296 5.447252 5.719866 34 H 2.911255 4.165832 4.695150 4.192879 5.161618 35 H 4.560458 3.809874 4.072295 5.582882 4.971219 36 H 3.376478 2.978588 5.339540 4.162217 3.832178 37 H 4.562156 4.610651 4.326332 5.529888 5.567504 38 H 3.982754 2.872309 4.854438 5.031120 4.184336 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335995 4.593899 7.095292 3.970987 5.093094 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474731 4.613435 7.991486 5.950042 5.147274 45 H 9.242332 9.483062 2.740981 10.614339 10.832015 46 H 7.264302 6.481464 2.664157 8.516875 7.845678 47 H 11.229209 11.091943 4.655976 12.595953 12.474314 48 H 9.686954 8.682644 4.627605 10.907007 10.007175 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843987 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229364 7.989380 0.000000 26 C 8.942874 3.031960 11.056215 1.403335 9.161440 27 C 7.959508 3.767473 9.665117 1.403399 7.748919 28 C 9.986185 4.413396 12.144655 2.424900 9.992331 29 C 9.112792 4.950848 10.887343 2.425463 8.709970 30 C 10.065784 5.213668 12.071543 2.799733 9.789859 31 C 11.299244 6.618846 13.330881 4.228607 10.873220 32 H 4.795752 4.234697 4.850842 5.688860 5.923272 33 H 3.249441 3.771213 6.102927 4.611346 3.889070 34 H 2.646912 4.481986 5.145504 5.960025 4.132204 35 H 6.301969 4.868508 5.727066 4.860593 6.450388 36 H 5.962369 5.803518 4.328066 6.373988 6.413524 37 H 6.875244 4.699518 5.950574 5.373753 7.496201 38 H 3.673775 5.579382 5.080087 5.528061 3.133725 39 H 4.563266 7.204546 3.375758 7.307363 4.117126 40 H 4.626099 8.524112 2.163803 9.959933 5.921002 41 H 5.528897 9.387552 2.146254 9.745199 5.216019 42 H 1.080780 6.910113 4.801637 8.229418 3.148696 43 H 7.575066 1.081149 9.802909 2.946118 8.440437 44 H 3.133947 8.478234 5.777514 8.570686 1.081153 45 H 9.127153 2.741355 11.320251 2.164143 9.570488 46 H 7.298151 4.026466 8.742682 2.147550 6.977907 47 H 10.871475 5.079610 13.145597 3.409910 10.937042 48 H 9.411499 5.892236 11.021962 3.410703 8.778435 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131963 8.076761 7.510308 8.385452 33 H 5.716861 4.881098 6.806502 6.118958 6.982056 34 H 7.005536 6.401245 8.222837 7.712937 8.537661 35 H 6.182625 4.658070 7.120290 5.838404 6.975646 36 H 7.659267 6.337923 8.712953 7.571493 8.677684 37 H 6.512109 5.578501 7.609182 6.822910 7.747802 38 H 6.868414 5.147540 7.712172 6.221494 7.433765 39 H 8.701837 6.876629 9.572263 7.940954 9.237193 40 H 11.144827 10.183093 12.369353 11.506571 12.538426 41 H 11.132195 9.361910 12.046650 10.424372 11.727800 42 H 9.263509 8.506253 10.389193 9.717842 10.598477 43 H 2.930094 4.310238 4.261863 5.311678 5.293927 44 H 9.745327 8.179732 10.467789 9.021871 10.139058 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295745 3.306842 0.000000 34 H 9.899836 2.580935 1.778833 0.000000 35 H 8.215304 3.061753 4.278840 4.722917 0.000000 36 H 9.952650 2.503040 4.740264 4.524237 1.775893 37 H 9.054297 2.485512 4.903847 4.855916 1.774415 38 H 8.597612 4.033056 2.560415 3.472966 3.480695 39 H 10.376851 4.299985 4.507261 4.624586 3.483938 40 H 13.887836 4.520670 6.126478 4.665776 6.465099 41 H 12.858148 5.798294 6.571792 6.165766 5.526664 42 H 11.880020 4.722942 3.644495 2.545670 6.708019 43 H 6.628304 5.173742 4.587998 5.247686 5.931134 44 H 11.127737 6.856603 4.778548 5.183768 7.046711 45 H 4.583596 6.844416 5.935938 7.032778 6.641440 46 H 4.599187 5.558225 4.377689 5.886515 3.815922 47 H 2.672600 8.958688 7.704860 9.070998 8.136015 48 H 2.673289 8.038526 6.602031 8.237468 6.064663 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115726 4.659056 2.402312 0.000000 40 H 4.978541 6.192729 6.007490 4.954014 0.000000 41 H 4.495360 6.265501 4.738743 2.502602 4.302423 42 H 6.196422 7.013972 4.498289 5.230509 4.220466 43 H 6.849892 5.676918 6.556549 8.259594 9.368172 44 H 7.089121 8.242357 3.652965 4.475312 6.711781 45 H 7.968143 6.712019 7.407143 9.221836 11.202933 46 H 5.510588 4.979415 4.222074 5.847596 9.407369 47 H 9.698067 8.517394 8.749454 10.635291 13.285134 48 H 7.819057 7.243694 6.302700 7.904240 11.831317 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430402 7.574255 0.000000 44 H 5.422344 4.165623 9.274284 0.000000 45 H 11.588952 9.326913 2.285512 10.236704 0.000000 46 H 8.331785 7.907889 4.774903 7.380348 4.298009 47 H 13.104231 11.229859 4.720164 11.421574 2.460730 48 H 10.349790 10.106248 6.331244 8.969431 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574782424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031815401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3332 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1301 817. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000935 -0.000001418 -0.000001085 2 9 0.000000622 -0.000000859 0.000000809 3 9 -0.000000449 0.000000921 0.000001980 4 8 -0.000000342 0.000000584 0.000000520 5 7 0.000000267 -0.000000359 0.000001885 6 7 0.000000046 -0.000000170 -0.000001155 7 7 0.000000008 0.000000282 0.000002053 8 7 0.000000318 -0.000000374 0.000003298 9 7 -0.000000602 0.000000665 -0.000002437 10 6 -0.000000054 0.000000084 0.000000347 11 6 0.000000020 -0.000000141 -0.000000549 12 6 0.000000411 -0.000000594 0.000000948 13 6 -0.000000171 0.000000308 0.000000835 14 6 -0.000000347 0.000000496 -0.000001059 15 6 0.000000325 -0.000000466 -0.000000826 16 6 0.000000093 -0.000000158 0.000000843 17 6 -0.000000578 0.000000977 0.000001130 18 6 0.000000295 -0.000000694 -0.000001429 19 6 0.000000107 0.000000014 0.000001401 20 6 -0.000000696 0.000001226 0.000001464 21 6 0.000000434 -0.000000564 0.000002381 22 6 0.000000772 -0.000001315 -0.000001382 23 6 -0.000000523 0.000000701 0.000001580 24 6 0.000000230 -0.000000358 -0.000001591 25 6 -0.000000034 0.000000248 0.000002760 26 6 0.000000448 -0.000000744 -0.000002047 27 6 -0.000000245 0.000000310 -0.000001499 28 6 0.000000208 -0.000000497 -0.000002277 29 6 -0.000000446 0.000000585 -0.000001645 30 6 -0.000000226 0.000000196 -0.000002082 31 6 -0.000000403 0.000000469 -0.000002284 32 1 0.000000334 -0.000000547 -0.000000482 33 1 0.000000463 -0.000000624 0.000000691 34 1 0.000000720 -0.000000987 0.000000827 35 1 -0.000000624 0.000000836 -0.000001036 36 1 -0.000000497 0.000000729 -0.000000738 37 1 -0.000000272 0.000000298 -0.000001654 38 1 -0.000000443 0.000000700 0.000000966 39 1 -0.000000881 0.000001370 0.000000978 40 1 0.000000288 -0.000000360 0.000001432 41 1 -0.000001085 0.000001751 0.000001654 42 1 0.000000883 -0.000001073 0.000002300 43 1 0.000001078 -0.000001789 -0.000001663 44 1 -0.000000290 0.000000683 0.000003263 45 1 0.000000774 -0.000001265 -0.000002297 46 1 -0.000000480 0.000000625 -0.000001058 47 1 0.000000424 -0.000000812 -0.000002637 48 1 -0.000000817 0.000001111 -0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001110 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 0.000000039 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 DE= 1.73D-11 DEPred=-2.09D-11 R=-8.27D-01 Trust test=-8.27D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00150 0.00249 0.00355 0.00378 0.00593 Eigenvalues --- 0.00733 0.01019 0.01300 0.01465 0.01521 Eigenvalues --- 0.01815 0.01910 0.01922 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02156 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02211 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02415 Eigenvalues --- 0.02478 0.02510 0.02601 0.02796 0.04047 Eigenvalues --- 0.04861 0.05114 0.05224 0.05607 0.05648 Eigenvalues --- 0.05689 0.05798 0.06174 0.06658 0.06943 Eigenvalues --- 0.07863 0.08039 0.08454 0.09191 0.12630 Eigenvalues --- 0.14333 0.15175 0.15548 0.15965 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16014 0.16016 Eigenvalues --- 0.16058 0.16079 0.16260 0.16477 0.17171 Eigenvalues --- 0.17509 0.19947 0.20766 0.21870 0.22099 Eigenvalues --- 0.22634 0.22767 0.23200 0.23872 0.24030 Eigenvalues --- 0.24524 0.24716 0.24942 0.24990 0.25115 Eigenvalues --- 0.25229 0.25647 0.25877 0.26645 0.27424 Eigenvalues --- 0.28521 0.28839 0.29786 0.31593 0.32274 Eigenvalues --- 0.32778 0.33829 0.34229 0.34432 0.34450 Eigenvalues --- 0.34465 0.34600 0.34852 0.35243 0.35340 Eigenvalues --- 0.35359 0.35391 0.35466 0.35523 0.35556 Eigenvalues --- 0.35855 0.35920 0.36062 0.36075 0.36556 Eigenvalues --- 0.37316 0.41321 0.41905 0.42344 0.42816 Eigenvalues --- 0.43708 0.44857 0.45037 0.45437 0.46030 Eigenvalues --- 0.46520 0.46744 0.47116 0.47486 0.47638 Eigenvalues --- 0.49008 0.49489 0.49772 0.50574 0.52569 Eigenvalues --- 0.52961 0.53858 0.55251 0.57370 0.61015 Eigenvalues --- 0.63496 0.67278 1.26812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.69266357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47088 0.52912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A4 1.91233 0.00000 -0.00000 0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 -0.00000 0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 -0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 0.00000 1.85764 A18 1.92553 0.00000 -0.00000 0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 0.00000 -0.00000 1.90704 A27 2.14310 0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 -0.00000 1.89419 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 0.00000 2.15555 A42 2.13205 0.00000 -0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 0.00000 -0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 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2.07301 -0.00000 -0.00000 0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 -0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 -0.00000 0.00000 2.09156 A78 2.08949 -0.00000 -0.00000 0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 -0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 -0.00000 0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 0.00000 2.09484 A84 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 -0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D4 3.12567 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 -0.00001 0.00000 -0.00000 -2.84975 D6 -0.76543 -0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.087590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645141 2.625602 2 9 0 -3.560381 -0.997020 1.758468 3 9 0 -6.956540 -0.901355 -1.468937 4 8 0 -0.770052 0.266328 -1.211788 5 7 0 -2.127413 1.985370 0.758435 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847154 2.694285 -0.356578 8 7 0 -3.715125 3.485901 0.629584 9 7 0 8.604799 0.948106 -1.738055 10 6 0 -1.495739 -0.219745 -0.106955 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371147 0.792303 1.060036 13 6 0 -2.971508 -0.418699 -0.465823 14 6 0 -0.802830 -2.540064 -0.894120 15 6 0 0.486435 -1.413599 0.912338 16 6 0 -3.933701 -0.792075 0.472933 17 6 0 -3.419121 -0.218006 -1.772634 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274920 -0.960546 0.168015 20 6 0 -4.754763 -0.376495 -2.130779 21 6 0 -3.248270 2.459377 1.322246 22 6 0 2.407036 -1.242433 2.403199 23 6 0 -5.662750 -0.745292 -1.148036 24 6 0 3.938455 -0.572861 0.494678 25 6 0 -2.827848 3.582710 -0.387828 26 6 0 5.135990 -0.650133 1.222200 27 6 0 3.975499 -0.100848 -0.826443 28 6 0 6.337637 -0.258606 0.653762 29 6 0 5.172008 0.291863 -1.406236 30 6 0 6.360796 0.216239 -0.666396 31 6 0 7.597637 0.619479 -1.257415 32 1 0 -1.535688 -2.012694 1.063688 33 1 0 -0.318980 1.059881 1.182455 34 1 0 -1.749375 0.384430 1.996079 35 1 0 -0.130770 -2.138355 -1.653801 36 1 0 -1.793458 -2.675392 -1.336227 37 1 0 -0.427955 -3.516446 -0.576260 38 1 0 -0.979131 1.217316 -1.286379 39 1 0 -2.686999 0.064199 -2.521125 40 1 0 -5.989051 -1.246849 0.931390 41 1 0 -5.092933 -0.218770 -3.149158 42 1 0 -3.672756 2.036724 2.221836 43 1 0 3.089897 -1.218581 3.241061 44 1 0 -2.894423 4.325748 -1.170359 45 1 0 5.135248 -1.030783 2.238671 46 1 0 3.048573 -0.045115 -1.387226 47 1 0 7.260731 -0.322588 1.220849 48 1 0 5.194278 0.659002 -2.427362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550900 4.266661 6.300971 0.000000 5 N 4.998588 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811624 7 N 5.874082 4.586316 6.346005 2.790431 1.350688 8 N 7.092969 4.625463 5.844534 4.736006 2.188384 9 N 9.346485 12.806280 15.673168 9.414331 11.067464 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594508 2.912426 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952458 4.125688 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230562 3.618770 3.615596 2.750762 3.595787 18 C 2.537307 6.249440 9.941112 4.299884 5.628182 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563873 21 C 5.881052 3.497768 5.730313 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043647 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616404 11.075405 5.078021 6.588540 25 C 7.018634 5.110491 6.190455 3.988963 2.087109 26 C 4.704941 8.719793 12.390908 6.453335 7.740671 27 C 4.966002 8.017130 10.980122 4.775308 6.641512 28 C 6.079131 9.986811 13.477912 7.367162 8.758050 29 C 6.285009 9.377163 12.187262 5.945296 7.799699 30 C 6.760638 10.285024 13.388223 7.151850 8.786903 31 C 8.185520 11.670904 14.634949 8.375263 10.025264 32 H 2.798283 2.369325 6.085631 3.310276 4.053127 33 H 3.249188 3.881921 7.411715 2.562341 2.075272 34 H 3.285820 2.290110 6.385463 3.356103 2.058563 35 H 4.398229 4.970761 6.939415 2.527164 5.177893 36 H 4.823025 3.939047 5.460974 3.117140 5.120727 37 H 3.893259 4.648716 7.089287 3.851014 5.910969 38 H 5.148871 4.564781 6.344408 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841816 40 H 6.966788 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600402 4.761935 5.377902 42 H 5.774127 3.070983 5.747812 4.832159 2.128911 43 H 2.450279 6.817139 11.100253 6.077173 6.606744 44 H 7.961948 6.111741 6.626654 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961374 8.002157 46 H 4.890284 7.381043 10.042017 3.835320 5.959661 47 H 6.784024 10.855431 14.481047 8.411779 9.678727 48 H 7.108608 9.844167 12.288029 6.099594 8.094177 6 7 8 9 10 6 N 0.000000 7 N 5.112154 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602105 10.686484 12.799478 0.000000 10 C 3.187326 2.945738 4.381778 10.297827 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560160 2.418867 3.596525 10.362099 1.549720 13 C 4.629037 3.311612 4.122959 11.725938 1.531752 14 C 3.005539 5.364510 6.864065 10.068914 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498528 4.146862 4.286419 12.850318 2.570504 17 C 5.439020 3.599684 4.424613 12.080383 2.544383 18 C 1.375573 5.977269 7.784096 6.859462 4.378854 19 C 6.829907 5.038111 4.734649 14.139401 3.860908 20 C 6.781398 4.586030 4.859893 13.430812 3.839489 21 C 6.055171 2.199263 1.323437 12.334692 3.505948 22 C 2.314530 6.419677 7.936228 7.769216 4.751675 23 C 7.359308 5.197679 4.985596 14.379801 4.327128 24 C 2.448262 6.698668 8.664239 5.391958 5.478788 25 C 6.425592 1.323645 1.353426 11.809728 4.038820 26 C 3.733889 7.902024 9.787758 4.832195 6.777294 27 C 2.826345 6.475865 8.609906 4.833400 5.519624 28 C 4.869045 8.759632 10.727531 3.509554 7.870322 29 C 4.210435 7.492799 9.660619 3.510672 6.812394 30 C 5.062384 8.579461 10.672134 2.592225 7.888485 31 C 6.457101 9.711869 11.821833 1.163351 9.204203 32 H 3.327824 4.926441 5.930678 10.929116 2.141651 33 H 2.984700 2.715735 4.210111 9.390193 2.164436 34 H 4.006456 3.298482 3.917984 11.021362 2.202750 35 H 2.762024 5.289912 7.049376 9.265177 2.817257 36 H 4.038945 5.458574 6.746759 11.018846 2.762237 37 H 3.254817 6.374603 7.828947 10.142615 3.496949 38 H 3.747763 1.949213 4.037705 9.598343 1.929525 39 H 5.196232 3.508269 4.763618 11.353378 2.707017 40 H 7.574468 5.860606 5.259349 14.997474 4.724718 41 H 7.517730 5.178752 5.468257 13.819576 4.711136 42 H 6.390440 3.226984 2.153410 12.946203 3.905678 43 H 3.358199 7.254516 8.675269 7.739527 5.764976 44 H 7.139371 2.102542 2.149113 11.998453 4.873259 45 H 4.092922 8.328589 10.065719 5.636323 7.080235 46 H 2.449510 5.703919 7.891971 5.655193 4.724443 47 H 5.836263 9.723342 11.632867 3.489454 8.857167 48 H 4.844465 7.616579 9.834314 3.491473 7.135321 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556422 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391993 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186955 6.519528 24 C 4.923101 5.511368 6.978103 5.317746 3.577390 25 C 5.569735 3.464775 4.004747 6.468801 6.134982 26 C 6.153050 6.667065 8.284595 6.581811 4.721998 27 C 5.197018 5.739612 6.963619 5.365332 4.113423 28 C 7.342568 7.790688 9.377595 7.654231 5.969710 29 C 6.558457 7.010408 8.228373 6.631799 5.498998 30 C 7.519752 7.943259 9.356029 7.678971 6.297372 31 C 8.893008 9.264963 10.649473 8.982346 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066961 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738429 3.884111 2.130352 3.602696 4.903390 40 H 5.164054 5.049725 3.426894 5.648166 6.477660 41 H 5.618509 5.708877 3.426470 5.373880 7.003764 42 H 4.965363 2.862824 3.707339 6.236396 5.560430 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339438 6.859009 8.567872 6.881357 4.849451 46 H 4.541336 5.120966 6.101634 4.615326 3.704767 47 H 8.284755 8.705066 10.370768 8.626199 6.868521 48 H 7.023327 7.435356 8.466944 6.967794 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429735 4.095833 6.828478 4.139497 4.715408 22 C 6.643319 7.240934 1.373287 8.005496 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875237 7.707174 1.467794 9.227312 9.083150 25 C 4.593753 4.088121 7.273502 5.190212 4.735630 26 C 9.101695 9.074452 2.508410 10.468750 10.447217 27 C 8.044974 7.455830 2.477827 9.343355 8.831464 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360562 8.614041 3.757829 10.638848 9.975592 30 C 10.406317 9.851858 4.267277 11.724801 11.227262 31 C 11.745567 11.060551 5.696124 13.047263 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821226 33 H 4.123029 4.469498 3.599303 5.447252 5.719866 34 H 2.911256 4.165834 4.695156 4.192880 5.161620 35 H 4.560455 3.809870 4.072294 5.582878 4.971214 36 H 3.376475 2.978587 5.339539 4.162213 3.832175 37 H 4.562155 4.610650 4.326328 5.529886 5.567503 38 H 3.982752 2.872306 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593900 7.095298 3.970987 5.093095 43 H 7.561440 8.276811 2.219177 8.915176 9.544867 44 H 5.474725 4.613431 7.991493 5.950035 5.147268 45 H 9.242329 9.483058 2.740983 10.614337 10.832013 46 H 7.264316 6.481473 2.664157 8.516885 7.845683 47 H 11.229208 11.091939 4.655976 12.595952 12.474311 48 H 9.686967 8.682652 4.627605 10.907017 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.844001 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229358 7.989395 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161434 27 C 7.959551 3.767476 9.665122 1.403399 7.748968 28 C 9.986186 4.413396 12.144654 2.424900 9.992333 29 C 9.112837 4.950851 10.887348 2.425464 8.710024 30 C 10.065809 5.213670 12.071545 2.799734 9.789888 31 C 11.299273 6.618848 13.330883 4.228608 10.873254 32 H 4.795750 4.234697 4.850843 5.688860 5.923270 33 H 3.249441 3.771211 6.102927 4.611360 3.889071 34 H 2.646911 4.481985 5.145506 5.960035 4.132204 35 H 6.301968 4.868509 5.727061 4.860589 6.450388 36 H 5.962366 5.803519 4.328063 6.373984 6.413523 37 H 6.875243 4.699520 5.950572 5.373745 7.496200 38 H 3.673776 5.579379 5.080085 5.528069 3.133726 39 H 4.563266 7.204543 3.375758 7.307363 4.117125 40 H 4.626096 8.524114 2.163803 9.959937 5.920996 41 H 5.528897 9.387550 2.146254 9.745198 5.216015 42 H 1.080780 6.910111 4.801637 8.229431 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440435 44 H 3.133947 8.478233 5.777506 8.570703 1.081153 45 H 9.127126 2.741351 11.320250 2.164144 9.570460 46 H 7.298216 4.026470 8.742689 2.147550 6.977982 47 H 10.871464 5.079609 13.145595 3.409910 10.937030 48 H 9.411563 5.892239 11.021968 3.410703 8.778511 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131960 8.076763 7.510305 8.385451 33 H 5.716855 4.881139 6.806502 6.118997 6.982077 34 H 7.005531 6.401274 8.222838 7.712967 8.537678 35 H 6.182633 4.658047 7.120294 5.838381 6.975637 36 H 7.659274 6.337904 8.712957 7.571474 8.677677 37 H 6.512120 5.578469 7.609186 6.822878 7.747788 38 H 6.868409 5.147568 7.712171 6.221522 7.433778 39 H 8.701834 6.876632 9.572260 7.940957 9.237193 40 H 11.144828 10.183102 12.369355 11.506579 12.538432 41 H 11.132193 9.361911 12.046647 10.424372 11.727798 42 H 9.263502 8.506293 10.389194 9.717884 10.598500 43 H 2.930091 4.310245 4.261863 5.311685 5.293931 44 H 9.745321 8.179784 10.467791 9.021927 10.139089 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295767 3.306842 0.000000 34 H 9.899854 2.580934 1.778833 0.000000 35 H 8.215293 3.061753 4.278842 4.722918 0.000000 36 H 9.952641 2.503040 4.740265 4.524237 1.775893 37 H 9.054280 2.485512 4.903848 4.855916 1.774415 38 H 8.597627 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624588 3.483935 40 H 13.887842 4.520671 6.126479 4.665778 6.465095 41 H 12.858146 5.798296 6.571792 6.165767 5.526659 42 H 11.880047 4.722939 3.644495 2.545669 6.708018 43 H 6.628309 5.173742 4.587995 5.247684 5.931135 44 H 11.127773 6.856601 4.778549 5.183768 7.046711 45 H 4.583596 6.844422 5.935914 7.032760 6.641461 46 H 4.599187 5.558219 4.377750 5.886559 3.815880 47 H 2.672600 8.958691 7.704851 9.070991 8.136026 48 H 2.673289 8.038521 6.602083 8.237508 6.064630 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659055 2.402309 0.000000 40 H 4.978536 6.192727 6.007488 4.954014 0.000000 41 H 4.495358 6.265500 4.738740 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230511 4.220465 43 H 6.849893 5.676920 6.556546 8.259591 9.368174 44 H 7.089119 8.242356 3.652966 4.475310 6.711774 45 H 7.968162 6.712048 7.407128 9.221832 11.202932 46 H 5.510556 4.979364 4.222120 5.847603 9.407380 47 H 9.698076 8.517408 8.749447 10.635286 13.285134 48 H 7.819029 7.243649 6.302740 7.904246 11.831328 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430400 7.574253 0.000000 44 H 5.422337 4.165623 9.274282 0.000000 45 H 11.588950 9.326886 2.285500 10.236676 0.000000 46 H 8.331788 7.907948 4.774911 7.380426 4.298010 47 H 13.104227 11.229847 4.720161 11.421562 2.460728 48 H 10.349791 10.106307 6.331252 8.969513 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572049035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029082010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1409 440. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000865 -0.000001405 -0.000001109 2 9 0.000000588 -0.000000839 0.000000696 3 9 -0.000000529 0.000000915 0.000001958 4 8 -0.000000408 0.000000648 0.000000402 5 7 0.000000402 -0.000000385 0.000001725 6 7 0.000000114 -0.000000181 -0.000001053 7 7 -0.000000084 0.000000212 0.000002106 8 7 0.000000311 -0.000000171 0.000003035 9 7 -0.000000528 0.000000706 -0.000002474 10 6 -0.000000014 0.000000074 0.000000460 11 6 0.000000093 -0.000000143 -0.000000478 12 6 0.000000380 -0.000000508 0.000000912 13 6 -0.000000149 0.000000295 0.000000838 14 6 -0.000000355 0.000000464 -0.000001020 15 6 0.000000247 -0.000000518 -0.000000872 16 6 0.000000158 -0.000000189 0.000001053 17 6 -0.000000635 0.000000998 0.000001058 18 6 0.000000392 -0.000000637 -0.000001380 19 6 0.000000037 0.000000027 0.000001330 20 6 -0.000000759 0.000001200 0.000001481 21 6 0.000000539 -0.000000653 0.000002451 22 6 0.000000830 -0.000001309 -0.000001502 23 6 -0.000000372 0.000000726 0.000001577 24 6 0.000000125 -0.000000370 -0.000001652 25 6 -0.000000058 0.000000224 0.000002916 26 6 0.000000408 -0.000000774 -0.000002105 27 6 -0.000000274 0.000000321 -0.000001374 28 6 0.000000250 -0.000000502 -0.000002309 29 6 -0.000000478 0.000000600 -0.000001602 30 6 -0.000000195 0.000000186 -0.000002060 31 6 -0.000000477 0.000000440 -0.000002250 32 1 0.000000329 -0.000000531 -0.000000498 33 1 0.000000436 -0.000000627 0.000000686 34 1 0.000000706 -0.000001023 0.000000831 35 1 -0.000000607 0.000000854 -0.000001052 36 1 -0.000000521 0.000000725 -0.000000753 37 1 -0.000000271 0.000000296 -0.000001661 38 1 -0.000000395 0.000000685 0.000000995 39 1 -0.000000847 0.000001364 0.000000987 40 1 0.000000305 -0.000000359 0.000001448 41 1 -0.000001079 0.000001746 0.000001678 42 1 0.000000802 -0.000001102 0.000002397 43 1 0.000001102 -0.000001775 -0.000001683 44 1 -0.000000290 0.000000653 0.000003290 45 1 0.000000762 -0.000001312 -0.000002287 46 1 -0.000000461 0.000000644 -0.000001050 47 1 0.000000419 -0.000000826 -0.000002662 48 1 -0.000000812 0.000001135 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= 3.64D-12 DEPred=-2.09D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00168 0.00271 0.00348 0.00379 0.00596 Eigenvalues --- 0.00737 0.01016 0.01259 0.01455 0.01522 Eigenvalues --- 0.01816 0.01910 0.01919 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02165 0.02171 Eigenvalues --- 0.02180 0.02196 0.02205 0.02212 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02272 0.02412 Eigenvalues --- 0.02460 0.02509 0.02595 0.02802 0.04045 Eigenvalues --- 0.04862 0.05115 0.05225 0.05585 0.05647 Eigenvalues --- 0.05690 0.05793 0.06134 0.06643 0.06959 Eigenvalues --- 0.07822 0.08030 0.08457 0.09193 0.12641 Eigenvalues --- 0.14225 0.15039 0.15628 0.15964 0.15997 Eigenvalues --- 0.16000 0.16006 0.16006 0.16012 0.16016 Eigenvalues --- 0.16061 0.16069 0.16247 0.16472 0.17164 Eigenvalues --- 0.17470 0.19968 0.20798 0.21777 0.22082 Eigenvalues --- 0.22644 0.22755 0.23241 0.23909 0.24004 Eigenvalues --- 0.24540 0.24710 0.24937 0.24990 0.25104 Eigenvalues --- 0.25219 0.25640 0.25883 0.26672 0.27432 Eigenvalues --- 0.28505 0.28791 0.29768 0.31565 0.32252 Eigenvalues --- 0.32781 0.33620 0.34230 0.34440 0.34456 Eigenvalues --- 0.34492 0.34596 0.34849 0.35247 0.35337 Eigenvalues --- 0.35359 0.35373 0.35462 0.35523 0.35552 Eigenvalues --- 0.35865 0.35930 0.36045 0.36081 0.36611 Eigenvalues --- 0.37250 0.41195 0.41903 0.42335 0.42814 Eigenvalues --- 0.43626 0.44900 0.44991 0.45432 0.45939 Eigenvalues --- 0.46494 0.46594 0.47001 0.47482 0.47642 Eigenvalues --- 0.49021 0.49490 0.49743 0.50466 0.52600 Eigenvalues --- 0.52986 0.53876 0.55232 0.57362 0.60846 Eigenvalues --- 0.63352 0.67201 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.14584436D-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= 1.68205549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 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0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 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0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.141754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645148 2.625603 2 9 0 -3.560379 -0.997014 1.758472 3 9 0 -6.956543 -0.901353 -1.468928 4 8 0 -0.770053 0.266318 -1.211793 5 7 0 -2.127406 1.985371 0.758425 6 7 0 1.553462 -1.072890 0.258506 7 7 0 -1.847146 2.694281 -0.356591 8 7 0 -3.715114 3.485906 0.629569 9 7 0 8.604793 0.948126 -1.738048 10 6 0 -1.495738 -0.219749 -0.106957 11 6 0 -0.874993 -1.587791 0.300831 12 6 0 -1.371143 0.792303 1.060030 13 6 0 -2.971509 -0.418702 -0.465822 14 6 0 -0.802833 -2.540071 -0.894115 15 6 0 0.486433 -1.413603 0.912339 16 6 0 -3.933700 -0.792072 0.472937 17 6 0 -3.419123 -0.218012 -1.772633 18 6 0 2.652040 -0.969281 1.079841 19 6 0 -5.274921 -0.960542 0.168022 20 6 0 -4.754766 -0.376500 -2.130775 21 6 0 -3.248262 2.459383 1.322235 22 6 0 2.407036 -1.242439 2.403199 23 6 0 -5.662753 -0.745291 -1.148029 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827837 3.582709 -0.387844 26 6 0 5.135992 -0.650157 1.222192 27 6 0 3.975492 -0.100820 -0.826431 28 6 0 6.337637 -0.258625 0.653757 29 6 0 5.171999 0.291897 -1.406223 30 6 0 6.360792 0.216249 -0.666391 31 6 0 7.597632 0.619495 -1.257409 32 1 0 -1.535690 -2.012694 1.063692 33 1 0 -0.318976 1.059879 1.182448 34 1 0 -1.749372 0.384435 1.996074 35 1 0 -0.130772 -2.138366 -1.653797 36 1 0 -1.793461 -2.675400 -1.336221 37 1 0 -0.427960 -3.516454 -0.576252 38 1 0 -0.979128 1.217307 -1.286386 39 1 0 -2.687002 0.064189 -2.521125 40 1 0 -5.989051 -1.246841 0.931399 41 1 0 -5.092938 -0.218778 -3.149154 42 1 0 -3.672748 2.036735 2.221826 43 1 0 3.089898 -1.218586 3.241061 44 1 0 -2.894410 4.325744 -1.170377 45 1 0 5.135252 -1.030831 2.238655 46 1 0 3.048563 -0.045069 -1.387208 47 1 0 7.260735 -0.322626 1.220836 48 1 0 5.194266 0.659058 -2.427341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550905 4.266662 6.300971 0.000000 5 N 4.998594 3.456606 6.051019 2.946066 0.000000 6 N 2.562269 5.329824 8.685254 3.058427 4.811618 7 N 5.874087 4.586318 6.346008 2.790430 1.350688 8 N 7.092976 4.625466 5.844536 4.736005 2.188384 9 N 9.346484 12.806273 15.673167 9.414326 11.067445 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395155 3.813846 12 C 3.594513 2.912426 6.360879 2.408142 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125688 6.394056 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230564 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249437 9.941112 4.299885 5.628178 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881058 3.497771 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043651 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616400 11.075404 5.078020 6.588532 25 C 7.018640 5.110494 6.190458 3.988961 2.087109 26 C 4.704941 8.719792 12.390909 6.453338 7.740674 27 C 4.966000 8.017122 10.980120 4.775300 6.641485 28 C 6.079131 9.986809 13.477912 7.367164 8.758049 29 C 6.285008 9.377154 12.187260 5.945288 7.799672 30 C 6.760637 10.285018 13.388222 7.151847 8.786888 31 C 8.185519 11.670898 14.634948 8.375259 10.025246 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249194 3.881921 7.411715 2.562342 2.075271 34 H 3.285825 2.290110 6.385461 3.356103 2.058564 35 H 4.398227 4.970761 6.939418 2.527164 5.177893 36 H 4.823023 3.939048 5.460976 3.117138 5.120727 37 H 3.893254 4.648716 7.089289 3.851013 5.910969 38 H 5.148875 4.564782 6.344409 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377901 42 H 5.774133 3.070986 5.747811 4.832158 2.128912 43 H 2.450279 6.817137 11.100253 6.077176 6.606746 44 H 7.961953 6.111745 6.626658 4.581872 3.128245 45 H 4.438191 8.708945 12.648100 6.961381 8.002173 46 H 4.890283 7.381031 10.042014 3.835305 5.959621 47 H 6.784024 10.855431 14.481048 8.411783 9.678733 48 H 7.108606 9.844156 12.288026 6.099582 8.094139 6 7 8 9 10 6 N 0.000000 7 N 5.112147 0.000000 8 N 6.976976 2.255767 0.000000 9 N 7.602105 10.686463 12.799455 0.000000 10 C 3.187324 2.945738 4.381778 10.297821 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560155 2.418867 3.596525 10.362086 1.549720 13 C 4.629036 3.311614 4.122960 11.725934 1.531752 14 C 3.005542 5.364510 6.864066 10.068921 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146864 4.286422 12.850313 2.570504 17 C 5.439020 3.599685 4.424612 12.080382 2.544383 18 C 1.375573 5.977265 7.784092 6.859462 4.378853 19 C 6.829906 5.038114 4.734652 14.139398 3.860908 20 C 6.781398 4.586031 4.859893 13.430811 3.839489 21 C 6.055165 2.199263 1.323437 12.334672 3.505948 22 C 2.314530 6.419678 7.936229 7.769214 4.751676 23 C 7.359308 5.197681 4.985598 14.379800 4.327128 24 C 2.448262 6.698658 8.664229 5.391958 5.478785 25 C 6.425585 1.323645 1.353425 11.809704 4.038820 26 C 3.733888 7.902027 9.787762 4.832195 6.777296 27 C 2.826347 6.475835 8.609875 4.833400 5.519615 28 C 4.869044 8.759630 10.727530 3.509554 7.870322 29 C 4.210437 7.492768 9.660586 3.510672 6.812386 30 C 5.062384 8.579444 10.672115 2.592225 7.888481 31 C 6.457101 9.711850 11.821811 1.163351 9.204197 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984693 2.715734 4.210111 9.390177 2.164436 34 H 4.006451 3.298482 3.917984 11.021350 2.202750 35 H 2.762025 5.289911 7.049376 9.265184 2.817257 36 H 4.038946 5.458574 6.746760 11.018852 2.762237 37 H 3.254821 6.374603 7.828948 10.142626 3.496949 38 H 3.747760 1.949212 4.037703 9.598333 1.929526 39 H 5.196232 3.508269 4.763617 11.353378 2.707017 40 H 7.574467 5.860609 5.259353 14.997470 4.724718 41 H 7.517731 5.178753 5.468257 13.819577 4.711136 42 H 6.390435 3.226984 2.153410 12.946184 3.905678 43 H 3.358199 7.254518 8.675271 7.739524 5.764977 44 H 7.139364 2.102542 2.149113 11.998426 4.873259 45 H 4.092919 8.328604 10.065737 5.636324 7.080239 46 H 2.449514 5.703873 7.891926 5.655193 4.724429 47 H 5.836261 9.723348 11.632874 3.489454 8.857169 48 H 4.844468 7.616536 9.834267 3.491472 7.135309 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556423 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391990 5.858030 4.277854 2.217054 19 C 4.446396 4.371227 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511361 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004749 6.468801 6.134982 26 C 6.153049 6.667068 8.284596 6.581806 4.721997 27 C 5.197020 5.739592 6.963613 5.365344 4.113424 28 C 7.342566 7.790687 9.377595 7.654229 5.969709 29 C 6.558459 7.010387 8.228368 6.631811 5.498999 30 C 7.519752 7.943248 9.356026 7.678977 6.297372 31 C 8.893009 9.264951 10.649469 8.982352 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618509 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707339 6.236398 5.560430 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797094 7.182649 6.979106 45 H 6.339434 6.859020 8.567875 6.881345 4.849448 46 H 4.541340 5.120935 6.101624 4.615347 3.704769 47 H 8.284753 8.705071 10.370770 8.626193 6.868520 48 H 7.023330 7.435329 8.466936 6.967812 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429737 4.095832 6.828474 4.139498 4.715408 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707174 1.467794 9.227310 9.083150 25 C 4.593756 4.088122 7.273497 5.190216 4.735631 26 C 9.101694 9.074454 2.508410 10.468750 10.447219 27 C 8.044968 7.455827 2.477827 9.343350 8.831462 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360556 8.614038 3.757829 10.638844 9.975591 30 C 10.406313 9.851857 4.267277 11.724798 11.227262 31 C 11.745563 11.060549 5.696124 13.047259 12.423225 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469498 3.599299 5.447252 5.719866 34 H 2.911255 4.165833 4.695152 4.192879 5.161618 35 H 4.560457 3.809873 4.072294 5.582881 4.971218 36 H 3.376477 2.978588 5.339539 4.162216 3.832177 37 H 4.562156 4.610651 4.326330 5.529887 5.567504 38 H 3.982753 2.872308 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335994 4.593899 7.095295 3.970987 5.093094 43 H 7.561439 8.276813 2.219176 8.915176 9.544868 44 H 5.474728 4.613432 7.991488 5.950039 5.147270 45 H 9.242330 9.483061 2.740982 10.614338 10.832015 46 H 7.264307 6.481468 2.664157 8.516878 7.845680 47 H 11.229208 11.091941 4.655976 12.595953 12.474313 48 H 9.686958 8.682647 4.627605 10.907011 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843992 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229361 7.989385 0.000000 26 C 8.942872 3.031959 11.056215 1.403336 9.161437 27 C 7.959524 3.767474 9.665119 1.403399 7.748937 28 C 9.986185 4.413396 12.144654 2.424900 9.992331 29 C 9.112808 4.950849 10.887345 2.425463 8.709990 30 C 10.065793 5.213669 12.071543 2.799734 9.789869 31 C 11.299255 6.618847 13.330881 4.228608 10.873232 32 H 4.795751 4.234697 4.850842 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611351 3.889071 34 H 2.646912 4.481986 5.145504 5.960029 4.132204 35 H 6.301968 4.868508 5.727064 4.860591 6.450387 36 H 5.962368 5.803518 4.328065 6.373986 6.413523 37 H 6.875244 4.699519 5.950573 5.373750 7.496200 38 H 3.673775 5.579381 5.080086 5.528064 3.133725 39 H 4.563265 7.204545 3.375758 7.307363 4.117124 40 H 4.626097 8.524112 2.163803 9.959934 5.920999 41 H 5.528896 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910112 4.801636 8.229423 3.148696 43 H 7.575066 1.081149 9.802909 2.946119 8.440437 44 H 3.133947 8.478234 5.777510 8.570692 1.081153 45 H 9.127142 2.741353 11.320251 2.164144 9.570477 46 H 7.298175 4.026468 8.742685 2.147550 6.977935 47 H 10.871470 5.079610 13.145596 3.409910 10.937037 48 H 9.411523 5.892237 11.021964 3.410703 8.778463 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510307 8.385451 33 H 5.716859 4.881114 6.806501 6.118972 6.982064 34 H 7.005534 6.401256 8.222838 7.712948 8.537667 35 H 6.182628 4.658061 7.120292 5.838395 6.975642 36 H 7.659270 6.337915 8.712955 7.571486 8.677681 37 H 6.512113 5.578489 7.609184 6.822898 7.747797 38 H 6.868411 5.147550 7.712171 6.221504 7.433770 39 H 8.701836 6.876630 9.572262 7.940955 9.237193 40 H 11.144827 10.183096 12.369353 11.506574 12.538428 41 H 11.132194 9.361910 12.046649 10.424372 11.727799 42 H 9.263507 8.506268 10.389193 9.717858 10.598485 43 H 2.930093 4.310241 4.261863 5.311681 5.293929 44 H 9.745324 8.179751 10.467789 9.021891 10.139069 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295753 3.306842 0.000000 34 H 9.899843 2.580935 1.778833 0.000000 35 H 8.215300 3.061753 4.278841 4.722917 0.000000 36 H 9.952646 2.503040 4.740264 4.524237 1.775893 37 H 9.054290 2.485512 4.903848 4.855916 1.774415 38 H 8.597617 4.033056 2.560415 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624586 3.483937 40 H 13.887838 4.520670 6.126478 4.665777 6.465097 41 H 12.858147 5.798295 6.571792 6.165766 5.526662 42 H 11.880030 4.722941 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587997 5.247686 5.931134 44 H 11.127749 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844418 5.935928 7.032772 6.641448 46 H 4.599187 5.558222 4.377712 5.886532 3.815906 47 H 2.672600 8.958689 7.704856 9.070996 8.136019 48 H 2.673289 8.038524 6.602050 8.237483 6.064650 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659056 2.402311 0.000000 40 H 4.978539 6.192728 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738742 2.502602 4.302423 42 H 6.196421 7.013971 4.498289 5.230509 4.220466 43 H 6.849892 5.676918 6.556548 8.259593 9.368173 44 H 7.089119 8.242356 3.652964 4.475310 6.711778 45 H 7.968151 6.712031 7.407137 9.221835 11.202933 46 H 5.510576 4.979396 4.222091 5.847599 9.407373 47 H 9.698070 8.517400 8.749451 10.635289 13.285134 48 H 7.819046 7.243677 6.302714 7.904242 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430401 7.574255 0.000000 44 H 5.422339 4.165623 9.274283 0.000000 45 H 11.588951 9.326903 2.285507 10.236693 0.000000 46 H 8.331786 7.907911 4.774906 7.380376 4.298009 47 H 13.104229 11.229854 4.720163 11.421568 2.460729 48 H 10.349791 10.106270 6.331247 8.969461 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574119269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031152220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2611 2173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2266 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000904 -0.000001384 -0.000001082 2 9 0.000000598 -0.000000853 0.000000745 3 9 -0.000000489 0.000000915 0.000001966 4 8 -0.000000385 0.000000605 0.000000487 5 7 0.000000342 -0.000000354 0.000001817 6 7 0.000000040 -0.000000175 -0.000001115 7 7 -0.000000057 0.000000215 0.000002079 8 7 0.000000318 -0.000000299 0.000003158 9 7 -0.000000542 0.000000695 -0.000002467 10 6 -0.000000037 0.000000095 0.000000361 11 6 0.000000067 -0.000000168 -0.000000495 12 6 0.000000392 -0.000000550 0.000000925 13 6 -0.000000176 0.000000294 0.000000849 14 6 -0.000000359 0.000000479 -0.000001031 15 6 0.000000302 -0.000000502 -0.000000877 16 6 0.000000143 -0.000000159 0.000000925 17 6 -0.000000590 0.000000983 0.000001110 18 6 0.000000341 -0.000000654 -0.000001386 19 6 0.000000087 0.000000016 0.000001376 20 6 -0.000000710 0.000001223 0.000001461 21 6 0.000000476 -0.000000600 0.000002410 22 6 0.000000790 -0.000001340 -0.000001438 23 6 -0.000000465 0.000000708 0.000001593 24 6 0.000000167 -0.000000358 -0.000001624 25 6 -0.000000045 0.000000287 0.000002851 26 6 0.000000489 -0.000000755 -0.000002064 27 6 -0.000000229 0.000000338 -0.000001485 28 6 0.000000244 -0.000000450 -0.000002416 29 6 -0.000000360 0.000000584 -0.000001576 30 6 -0.000000153 0.000000203 -0.000002093 31 6 -0.000000625 0.000000392 -0.000002174 32 1 0.000000340 -0.000000533 -0.000000503 33 1 0.000000454 -0.000000624 0.000000691 34 1 0.000000719 -0.000001001 0.000000833 35 1 -0.000000613 0.000000847 -0.000001048 36 1 -0.000000508 0.000000726 -0.000000748 37 1 -0.000000273 0.000000299 -0.000001660 38 1 -0.000000430 0.000000678 0.000000995 39 1 -0.000000872 0.000001369 0.000000980 40 1 0.000000293 -0.000000361 0.000001438 41 1 -0.000001083 0.000001751 0.000001663 42 1 0.000000855 -0.000001088 0.000002334 43 1 0.000001095 -0.000001786 -0.000001662 44 1 -0.000000289 0.000000667 0.000003280 45 1 0.000000757 -0.000001278 -0.000002273 46 1 -0.000000482 0.000000618 -0.000001059 47 1 0.000000389 -0.000000810 -0.000002640 48 1 -0.000000829 0.000001097 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000034 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= 1.82D-11 DEPred=-2.14D-12 R=-8.49D+00 Trust test=-8.49D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00144 0.00257 0.00356 0.00384 0.00599 Eigenvalues --- 0.00733 0.01021 0.01302 0.01463 0.01522 Eigenvalues --- 0.01815 0.01910 0.01923 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02172 Eigenvalues --- 0.02181 0.02196 0.02205 0.02211 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02413 Eigenvalues --- 0.02476 0.02510 0.02603 0.02804 0.04047 Eigenvalues --- 0.04860 0.05112 0.05223 0.05609 0.05647 Eigenvalues --- 0.05689 0.05801 0.06173 0.06655 0.06972 Eigenvalues --- 0.07854 0.08048 0.08453 0.09187 0.12642 Eigenvalues --- 0.14311 0.15154 0.15557 0.15962 0.15997 Eigenvalues --- 0.16000 0.16006 0.16006 0.16014 0.16016 Eigenvalues --- 0.16061 0.16073 0.16258 0.16482 0.17176 Eigenvalues --- 0.17509 0.19985 0.20796 0.21862 0.22099 Eigenvalues --- 0.22632 0.22757 0.23191 0.23863 0.24027 Eigenvalues --- 0.24524 0.24716 0.24941 0.24991 0.25109 Eigenvalues --- 0.25230 0.25664 0.25883 0.26637 0.27425 Eigenvalues --- 0.28508 0.28864 0.29780 0.31560 0.32278 Eigenvalues --- 0.32766 0.33827 0.34227 0.34425 0.34447 Eigenvalues --- 0.34462 0.34599 0.34842 0.35227 0.35340 Eigenvalues --- 0.35361 0.35390 0.35465 0.35525 0.35555 Eigenvalues --- 0.35861 0.35928 0.36055 0.36080 0.36552 Eigenvalues --- 0.37262 0.41168 0.41839 0.42338 0.42812 Eigenvalues --- 0.43808 0.44838 0.45067 0.45437 0.46053 Eigenvalues --- 0.46520 0.46730 0.47095 0.47488 0.47638 Eigenvalues --- 0.49021 0.49482 0.49755 0.50645 0.52592 Eigenvalues --- 0.52918 0.53858 0.55243 0.57355 0.60956 Eigenvalues --- 0.63472 0.67272 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.53782884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44007442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90066 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12567 -0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84976 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76545 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34564 D8 3.00494 0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94246 -0.00000 0.00000 -0.00001 -0.00001 1.94245 D14 -2.26214 0.00000 0.00000 -0.00002 -0.00002 -2.26216 D15 -0.19338 -0.00000 0.00000 -0.00002 -0.00002 -0.19340 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 -0.00000 -0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00001 0.00001 -2.99233 D19 0.15689 -0.00000 0.00000 0.00001 0.00001 0.15690 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 -0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 -0.00000 0.00000 -0.00000 -0.00000 -3.13143 D28 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D30 -0.92907 -0.00000 0.00000 -0.00001 -0.00001 -0.92908 D31 1.22730 0.00000 0.00000 -0.00001 -0.00001 1.22729 D32 -3.00568 -0.00000 0.00000 -0.00001 -0.00001 -3.00568 D33 -2.99935 -0.00000 0.00000 -0.00001 -0.00001 -2.99936 D34 -0.84299 0.00000 0.00000 -0.00001 -0.00001 -0.84299 D35 1.20722 -0.00000 0.00000 -0.00001 -0.00001 1.20722 D36 1.17626 -0.00000 0.00000 -0.00001 -0.00001 1.17625 D37 -2.95056 0.00000 0.00000 -0.00001 -0.00001 -2.95056 D38 -0.90035 -0.00000 0.00000 -0.00001 -0.00001 -0.90035 D39 1.23966 0.00000 0.00000 0.00001 0.00001 1.23967 D40 -0.84124 -0.00000 0.00000 0.00001 0.00001 -0.84124 D41 -2.95101 0.00000 0.00000 0.00001 0.00001 -2.95100 D42 -2.98657 0.00000 0.00000 0.00000 0.00000 -2.98657 D43 1.21571 -0.00000 0.00000 0.00001 0.00001 1.21571 D44 -0.89406 0.00000 0.00000 0.00001 0.00001 -0.89405 D45 -0.88365 0.00000 0.00000 0.00001 0.00001 -0.88364 D46 -2.96455 -0.00000 0.00000 0.00001 0.00001 -2.96454 D47 1.20887 0.00000 0.00000 0.00001 0.00001 1.20887 D48 -3.05210 -0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07975 -0.00000 0.00000 0.00000 0.00000 0.07976 D50 1.16110 -0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 -0.00000 0.00000 0.00001 0.00001 -1.99022 D52 -0.95029 0.00000 0.00000 0.00000 0.00000 -0.95028 D53 2.18157 0.00000 0.00000 0.00000 0.00000 2.18157 D54 1.11608 -0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 0.00000 -0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04022 0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06397 -0.00000 0.00000 -0.00000 -0.00000 1.06396 D62 -1.02922 -0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88208 -0.00000 0.00000 -0.00003 -0.00003 1.88205 D64 -1.24613 -0.00000 0.00000 -0.00003 -0.00003 -1.24615 D65 -2.23630 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0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00001 -0.00001 -3.12578 D87 3.12984 0.00000 0.00000 0.00001 0.00001 3.12985 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96344 -0.00000 0.00000 -0.00008 -0.00008 -2.96352 D90 0.18050 -0.00000 0.00000 -0.00008 -0.00008 0.18042 D91 0.19369 -0.00000 0.00000 -0.00008 -0.00008 0.19361 D92 -2.94556 -0.00000 0.00000 -0.00009 -0.00009 -2.94565 D93 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12004 D105 3.13261 0.00000 0.00000 0.00001 0.00001 3.13262 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00001 0.00001 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.732076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645109 2.625601 2 9 0 -3.560389 -0.997035 1.758456 3 9 0 -6.956526 -0.901362 -1.468970 4 8 0 -0.770049 0.266362 -1.211766 5 7 0 -2.127435 1.985369 0.758471 6 7 0 1.553470 -1.072883 0.258500 7 7 0 -1.847180 2.694301 -0.356531 8 7 0 -3.715173 3.485874 0.629624 9 7 0 8.604820 0.948035 -1.738082 10 6 0 -1.495740 -0.219729 -0.106945 11 6 0 -0.874987 -1.587774 0.300823 12 6 0 -1.371160 0.792304 1.060060 13 6 0 -2.971506 -0.418689 -0.465825 14 6 0 -0.802819 -2.540036 -0.894137 15 6 0 0.486439 -1.413586 0.912334 16 6 0 -3.933702 -0.792080 0.472921 17 6 0 -3.419110 -0.217985 -1.772637 18 6 0 2.652046 -0.969266 1.079838 19 6 0 -5.274918 -0.960558 0.167993 20 6 0 -4.754750 -0.376480 -2.130792 21 6 0 -3.248307 2.459349 1.322277 22 6 0 2.407036 -1.242407 2.403198 23 6 0 -5.662741 -0.745293 -1.148059 24 6 0 3.938463 -0.572862 0.494673 25 6 0 -2.827888 3.582711 -0.387780 26 6 0 5.135988 -0.650063 1.222220 27 6 0 3.975522 -0.100934 -0.826478 28 6 0 6.337637 -0.258553 0.653777 29 6 0 5.172033 0.291758 -1.406277 30 6 0 6.360811 0.216203 -0.666412 31 6 0 7.597655 0.619424 -1.257438 32 1 0 -1.535681 -2.012693 1.063677 33 1 0 -0.318996 1.059890 1.182483 34 1 0 -1.749385 0.384418 1.996098 35 1 0 -0.130761 -2.138315 -1.653814 36 1 0 -1.793447 -2.675364 -1.336246 37 1 0 -0.427940 -3.516420 -0.576288 38 1 0 -0.979139 1.217348 -1.286351 39 1 0 -2.686987 0.064232 -2.521120 40 1 0 -5.989053 -1.246873 0.931359 41 1 0 -5.092914 -0.218747 -3.149172 42 1 0 -3.672792 2.036677 2.221858 43 1 0 3.089894 -1.218553 3.241063 44 1 0 -2.894468 4.325757 -1.170301 45 1 0 5.135235 -1.030640 2.238719 46 1 0 3.048604 -0.045254 -1.387281 47 1 0 7.260723 -0.322480 1.220884 48 1 0 5.194315 0.658829 -2.427427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550881 4.266660 6.300971 0.000000 5 N 4.998563 3.456596 6.051019 2.946068 0.000000 6 N 2.562269 5.329839 8.685253 3.058431 4.811647 7 N 5.874058 4.586308 6.346002 2.790434 1.350688 8 N 7.092946 4.625440 5.844511 4.736003 2.188385 9 N 9.346486 12.806302 15.673168 9.414343 11.067526 10 C 3.817416 2.889066 5.669209 1.408382 2.451620 11 C 2.840909 3.112082 6.370907 2.395153 3.813846 12 C 3.594485 2.912424 6.360882 2.408141 1.444407 13 C 4.996162 2.372487 4.137592 2.423249 2.826809 14 C 3.952469 4.125687 6.394044 2.824505 4.996500 15 C 1.749860 4.155268 7.831393 2.985429 4.290560 16 C 5.230959 1.354242 3.594489 3.737267 3.325411 17 C 6.230554 3.618770 3.615595 2.750763 3.595789 18 C 2.537308 6.249451 9.941112 4.299879 5.628196 19 C 6.549094 2.338913 2.347543 4.868563 4.351298 20 C 7.389885 4.115561 2.358247 4.139528 4.563875 21 C 5.881029 3.497748 5.730299 4.168012 1.341226 22 C 1.713113 6.007167 10.138358 5.043631 5.803886 23 C 7.500753 3.595982 1.342096 4.996593 4.856929 24 C 3.976588 7.616419 11.075405 5.078022 6.588570 25 C 7.018610 5.110475 6.190439 3.988962 2.087109 26 C 4.704941 8.719799 12.390906 6.453324 7.740664 27 C 4.966005 8.017159 10.980126 4.775332 6.641597 28 C 6.079132 9.986820 13.477909 7.367156 8.758059 29 C 6.285012 9.377192 12.187265 5.945319 7.799788 30 C 6.760640 10.285044 13.388223 7.151859 8.786954 31 C 8.185521 11.670925 14.634949 8.375273 10.025322 32 H 2.798287 2.369329 6.085633 3.310276 4.053125 33 H 3.249162 3.881922 7.411716 2.562335 2.075271 34 H 3.285796 2.290114 6.385472 3.356102 2.058564 35 H 4.398237 4.970760 6.939401 2.527166 5.177895 36 H 4.823034 3.939042 5.460961 3.117145 5.120725 37 H 3.893279 4.648717 7.089277 3.851014 5.910969 38 H 5.148852 4.564777 6.344402 0.976553 2.467739 39 H 6.424218 4.494874 4.502040 2.330218 3.841820 40 H 6.966793 2.577774 2.610932 5.841307 5.038786 41 H 8.342794 5.199921 2.600403 4.761936 5.377905 42 H 5.774103 3.070958 5.747799 4.832153 2.128911 43 H 2.450277 6.817145 11.100252 6.077156 6.606732 44 H 7.961924 6.111725 6.626635 4.581873 3.128246 45 H 4.438191 8.708941 12.648098 6.961353 8.002114 46 H 4.890288 7.381080 10.042024 3.835365 5.959788 47 H 6.784024 10.855435 14.481042 8.411766 9.678714 48 H 7.108611 9.844203 12.288034 6.099631 8.094299 6 7 8 9 10 6 N 0.000000 7 N 5.112178 0.000000 8 N 6.977005 2.255767 0.000000 9 N 7.602103 10.686553 12.799565 0.000000 10 C 3.187335 2.945739 4.381771 10.297844 0.000000 11 C 2.482803 4.439982 5.823802 10.022684 1.556649 12 C 3.560181 2.418867 3.596525 10.362144 1.549720 13 C 4.629041 3.311610 4.122943 11.725949 1.531752 14 C 3.005530 5.364512 6.864054 10.068890 2.546298 15 C 1.296971 4.891884 6.460509 8.860590 2.528489 16 C 5.498535 4.146856 4.286398 12.850333 2.570503 17 C 5.439019 3.599685 4.424600 12.080385 2.544383 18 C 1.375573 5.977283 7.784115 6.859462 4.378857 19 C 6.829912 5.038106 4.734625 14.139412 3.860907 20 C 6.781396 4.586029 4.859876 13.430810 3.839489 21 C 6.055193 2.199263 1.323437 12.334767 3.505942 22 C 2.314529 6.419668 7.936224 7.769219 4.751668 23 C 7.359309 5.197676 4.985575 14.379805 4.327128 24 C 2.448262 6.698699 8.664276 5.391958 5.478796 25 C 6.425615 1.323645 1.353426 11.809811 4.038816 26 C 3.733894 7.902016 9.787757 4.832194 6.777291 27 C 2.826340 6.475959 8.610006 4.833400 5.519651 28 C 4.869048 8.759640 10.727548 3.509553 7.870323 29 C 4.210431 7.492899 9.660730 3.510672 6.812421 30 C 5.062383 8.579516 10.672202 2.592225 7.888500 31 C 6.457099 9.711933 11.821912 1.163351 9.204218 32 H 3.327823 4.926441 5.930668 10.929113 2.141651 33 H 2.984727 2.715734 4.210115 9.390244 2.164435 34 H 4.006473 3.298482 3.917984 11.021402 2.202752 35 H 2.762014 5.289916 7.049369 9.265152 2.817258 36 H 4.038937 5.458574 6.746743 11.018822 2.762237 37 H 3.254801 6.374605 7.828937 10.142577 3.496949 38 H 3.747777 1.949218 4.037703 9.598378 1.929525 39 H 5.196229 3.508274 4.763611 11.353376 2.707018 40 H 7.574475 5.860600 5.259323 14.997488 4.724718 41 H 7.517725 5.178753 5.468243 13.819568 4.711136 42 H 6.390459 3.226983 2.153411 12.946275 3.905669 43 H 3.358200 7.254503 8.675263 7.739534 5.764968 44 H 7.139394 2.102542 2.149113 11.998542 4.873255 45 H 4.092932 8.328543 10.065675 5.636321 7.080222 46 H 2.449498 5.704061 7.892113 5.655193 4.724486 47 H 5.836267 9.723327 11.632860 3.489453 8.857162 48 H 4.844458 7.616719 9.834465 3.491473 7.135358 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904662 3.063783 0.000000 15 C 1.502587 2.887637 3.853118 2.488858 0.000000 16 C 3.165199 3.069467 1.395165 3.837528 4.485197 17 C 3.556420 3.638537 1.395847 3.606752 4.887928 18 C 3.664612 4.392005 5.858033 4.277849 2.217055 19 C 4.446396 4.371228 2.449705 4.860302 5.826878 20 C 4.736301 4.795443 2.440053 4.672049 6.148680 21 C 4.801586 2.524179 3.399563 5.990555 5.395925 22 C 3.912919 4.496536 6.151302 4.781154 2.437350 23 C 5.072635 5.065339 2.795507 5.186947 6.519528 24 C 4.923101 5.511391 6.978108 5.317736 3.577391 25 C 5.569732 3.464775 4.004736 6.468796 6.134984 26 C 6.153055 6.667060 8.284593 6.581823 4.722002 27 C 5.197012 5.739679 6.963636 5.365290 4.113420 28 C 7.342570 7.790694 9.377595 7.654235 5.969712 29 C 6.558452 7.010474 8.228391 6.631758 5.498996 30 C 7.519750 7.943297 9.356038 7.678952 6.297372 31 C 8.893006 9.265005 10.649483 8.982324 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845449 1.092538 3.455275 4.184006 2.615299 34 H 2.743733 1.088848 2.863499 4.219227 3.066964 35 H 2.162769 4.182371 3.526792 1.090940 2.737020 36 H 2.169427 4.236193 2.690361 1.093214 3.441812 37 H 2.165375 4.704509 4.009722 1.093110 2.733861 38 H 3.224698 2.416606 2.705439 3.781911 3.728799 39 H 3.738427 3.884114 2.130353 3.602689 4.903385 40 H 5.164054 5.049727 3.426894 5.648161 6.477665 41 H 5.618506 5.708880 3.426470 5.373869 7.003759 42 H 4.965354 2.862822 3.707326 6.236383 5.560429 43 H 4.949911 5.357362 7.149921 5.830902 3.498428 44 H 6.419686 4.447501 4.797081 7.182644 6.979109 45 H 6.339449 6.858975 8.567864 6.881392 4.849459 46 H 4.541325 5.121064 6.101660 4.615256 3.704761 47 H 8.284760 8.705056 10.370764 8.626214 6.868525 48 H 7.023318 7.435445 8.466968 6.967735 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616027 6.749813 0.000000 19 C 1.385722 2.785943 7.979242 0.000000 20 C 2.761551 1.391879 8.094453 2.428196 0.000000 21 C 3.429718 4.095825 6.828496 4.139479 4.715398 22 C 6.643322 7.240927 1.373288 8.005498 8.520450 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875246 7.707173 1.467795 9.227319 9.083148 25 C 4.593737 4.088112 7.273518 5.190196 4.735618 26 C 9.101697 9.074445 2.508411 10.468751 10.447211 27 C 8.044995 7.455837 2.477827 9.343370 8.831467 28 C 10.286775 10.054016 3.777594 11.643892 11.437166 29 C 9.360582 8.614047 3.757830 10.638863 9.975594 30 C 10.406330 9.851858 4.267278 11.724810 11.227260 31 C 11.745581 11.060552 5.696125 13.047272 12.423223 32 H 2.754885 3.848761 4.315792 3.986368 4.821227 33 H 4.123030 4.469498 3.599319 5.447253 5.719866 34 H 2.911264 4.165841 4.695166 4.192889 5.161628 35 H 4.560450 3.809859 4.072290 5.582870 4.971201 36 H 3.376468 2.978579 5.339536 4.162203 3.832165 37 H 4.562152 4.610643 4.326322 5.529881 5.567494 38 H 3.982747 2.872301 4.854445 5.031113 4.184328 39 H 3.354378 1.084380 6.522292 3.870260 2.149936 40 H 2.154407 3.869730 8.646832 1.083833 3.414361 41 H 3.846042 2.167133 8.856196 3.403967 1.084588 42 H 3.335974 4.593892 7.095315 3.970968 5.093086 43 H 7.561441 8.276803 2.219178 8.915179 9.544860 44 H 5.474709 4.613421 7.991509 5.950017 5.147254 45 H 9.242325 9.483049 2.740985 10.614335 10.832006 46 H 7.264344 6.481487 2.664157 8.516905 7.845690 47 H 11.229208 11.091930 4.655977 12.595952 12.474302 48 H 9.686993 8.682663 4.627605 10.907037 10.007184 21 22 23 24 25 21 C 0.000000 22 C 6.845020 0.000000 23 C 4.711877 8.830620 0.000000 24 C 7.844036 2.536933 9.742249 0.000000 25 C 2.088776 7.646944 5.229343 7.989431 0.000000 26 C 8.942866 3.031956 11.056212 1.403336 9.161429 27 C 7.959643 3.767482 9.665129 1.403399 7.749070 28 C 9.986201 4.413396 12.144653 2.424900 9.992346 29 C 9.112936 4.950856 10.887355 2.425464 8.710135 30 C 10.065870 5.213673 12.071547 2.799734 9.789953 31 C 11.299343 6.618851 13.330886 4.228608 10.873330 32 H 4.795740 4.234699 4.850846 5.688860 5.923265 33 H 3.249445 3.771202 6.102928 4.611389 3.889073 34 H 2.646912 4.481978 5.145515 5.960056 4.132204 35 H 6.301962 4.868512 5.727050 4.860578 6.450385 36 H 5.962352 5.803522 4.328051 6.373976 6.413514 37 H 6.875234 4.699528 5.950564 5.373729 7.496195 38 H 3.673776 5.579368 5.080080 5.528083 3.133726 39 H 4.563263 7.204532 3.375758 7.307358 4.117121 40 H 4.626077 8.524121 2.163803 9.959947 5.920977 41 H 5.528890 9.387542 2.146254 9.745192 5.216005 42 H 1.080780 6.910108 4.801624 8.229463 3.148697 43 H 7.575058 1.081149 9.802908 2.946124 8.440426 44 H 3.133947 8.478225 5.777489 8.570738 1.081153 45 H 9.127085 2.741344 11.320246 2.164145 9.570414 46 H 7.298345 4.026477 8.742701 2.147549 6.978129 47 H 10.871456 5.079607 13.145591 3.409910 10.937018 48 H 9.411696 5.892246 11.021978 3.410703 8.778666 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451781 2.452174 1.428874 32 H 6.811245 6.131954 8.076766 7.510300 8.385449 33 H 5.716849 4.881221 6.806510 6.119077 6.982122 34 H 7.005525 6.401332 8.222843 7.713026 8.537712 35 H 6.182646 4.658000 7.120299 5.838336 6.975616 36 H 7.659285 6.337866 8.712961 7.571435 8.677658 37 H 6.512136 5.578406 7.609190 6.822815 7.747756 38 H 6.868401 5.147623 7.712171 6.221577 7.433806 39 H 8.701824 6.876635 9.572251 7.940960 9.237190 40 H 11.144833 10.183119 12.369361 11.506597 12.538444 41 H 11.132184 9.361907 12.046638 10.424367 11.727791 42 H 9.263501 8.506377 10.389208 9.717976 10.598557 43 H 2.930086 4.310256 4.261863 5.311696 5.293938 44 H 9.745315 8.179889 10.467804 9.022044 10.139158 45 H 1.085407 3.406571 2.133993 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784346 0.000000 33 H 8.295817 3.306842 0.000000 34 H 9.899892 2.580934 1.778832 0.000000 35 H 8.215270 3.061754 4.278847 4.722921 0.000000 36 H 9.952619 2.503039 4.740267 4.524237 1.775893 37 H 9.054244 2.485512 4.903852 4.855917 1.774415 38 H 8.597659 4.033055 2.560414 3.472969 3.480697 39 H 10.376848 4.299988 4.507260 4.624595 3.483924 40 H 13.887855 4.520676 6.126481 4.665787 6.465088 41 H 12.858138 5.798297 6.571791 6.165776 5.526644 42 H 11.880113 4.722926 3.644498 2.545668 6.708008 43 H 6.628316 5.173743 4.587983 5.247674 5.931139 44 H 11.127855 6.856596 4.778550 5.183768 7.046708 45 H 4.583594 6.844434 5.935873 7.032727 6.641496 46 H 4.599186 5.558208 4.377871 5.886643 3.815798 47 H 2.672599 8.958697 7.704839 9.070981 8.136042 48 H 2.673289 8.038512 6.602188 8.237587 6.064563 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115723 4.659049 2.402306 0.000000 40 H 4.978527 6.192723 6.007483 4.954014 0.000000 41 H 4.495348 6.265489 4.738735 2.502601 4.302423 42 H 6.196400 7.013956 4.498288 5.230506 4.220445 43 H 6.849896 5.676929 6.556533 8.259580 9.368181 44 H 7.089111 8.242351 3.652966 4.475305 6.711754 45 H 7.968195 6.712100 7.407101 9.221820 11.202934 46 H 5.510494 4.979263 4.222211 5.847614 9.407403 47 H 9.698090 8.517430 8.749435 10.635274 13.285137 48 H 7.818973 7.243560 6.302819 7.904254 11.831350 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430391 7.574248 0.000000 44 H 5.422325 4.165623 9.274272 0.000000 45 H 11.588942 9.326847 2.285481 10.236628 0.000000 46 H 8.331787 7.908065 4.774925 7.380578 4.298010 47 H 13.104216 11.229841 4.720157 11.421549 2.460727 48 H 10.349788 10.106429 6.331266 8.969679 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865571 0.0629281 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571027089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028059474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3400 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1631 978. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 0.000000826 -0.000001474 -0.000001184 2 9 0.000000519 -0.000000836 0.000000625 3 9 -0.000000929 0.000000874 0.000001849 4 8 -0.000000447 0.000000686 0.000000019 5 7 -0.000000520 -0.000000166 0.000001802 6 7 0.000000023 -0.000000273 -0.000000914 7 7 0.000000392 0.000000091 0.000001728 8 7 0.000000309 -0.000000308 0.000003049 9 7 -0.000000712 0.000000635 -0.000002390 10 6 -0.000000149 -0.000000135 0.000000888 11 6 0.000000142 0.000000019 -0.000000644 12 6 0.000000657 -0.000000508 0.000000760 13 6 -0.000000199 0.000000389 0.000000540 14 6 -0.000000397 0.000000361 -0.000000949 15 6 0.000000410 -0.000000417 -0.000000884 16 6 0.000000376 -0.000000195 0.000001236 17 6 -0.000000534 0.000001046 0.000001204 18 6 0.000000278 -0.000000572 -0.000001431 19 6 -0.000000287 0.000000037 0.000001145 20 6 -0.000000925 0.000001127 0.000001490 21 6 0.000001016 -0.000000774 0.000002617 22 6 0.000000842 -0.000001348 -0.000001274 23 6 0.000000250 0.000000802 0.000001755 24 6 0.000000244 -0.000000418 -0.000001706 25 6 -0.000000162 0.000000202 0.000003218 26 6 0.000000473 -0.000000753 -0.000002124 27 6 -0.000000466 0.000000329 -0.000001322 28 6 0.000000067 -0.000000554 -0.000002256 29 6 -0.000000347 0.000000595 -0.000001508 30 6 -0.000000210 0.000000177 -0.000002093 31 6 -0.000000122 0.000000598 -0.000002459 32 1 0.000000323 -0.000000543 -0.000000424 33 1 0.000000404 -0.000000551 0.000000726 34 1 0.000000581 -0.000001101 0.000000746 35 1 -0.000000609 0.000000879 -0.000001016 36 1 -0.000000516 0.000000708 -0.000000759 37 1 -0.000000265 0.000000293 -0.000001702 38 1 -0.000000284 0.000000776 0.000001048 39 1 -0.000000823 0.000001339 0.000001057 40 1 0.000000393 -0.000000366 0.000001505 41 1 -0.000001092 0.000001748 0.000001689 42 1 0.000000698 -0.000000970 0.000002289 43 1 0.000001189 -0.000001724 -0.000001748 44 1 -0.000000293 0.000000651 0.000003252 45 1 0.000000711 -0.000001356 -0.000002276 46 1 -0.000000464 0.000000654 -0.000001070 47 1 0.000000466 -0.000000830 -0.000002643 48 1 -0.000000841 0.000001152 -0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001122 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 0.000000079 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 DE= -1.19D-10 DEPred=-2.73D-11 R= 4.36D+00 Trust test= 4.36D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00283 0.00356 0.00381 0.00592 Eigenvalues --- 0.00734 0.01017 0.01288 0.01454 0.01520 Eigenvalues --- 0.01818 0.01910 0.01929 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02165 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02212 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02413 Eigenvalues --- 0.02468 0.02510 0.02601 0.02796 0.04046 Eigenvalues --- 0.04859 0.05132 0.05236 0.05601 0.05647 Eigenvalues --- 0.05690 0.05795 0.06147 0.06646 0.06946 Eigenvalues --- 0.07836 0.08057 0.08452 0.09190 0.12662 Eigenvalues --- 0.14259 0.15119 0.15654 0.15966 0.15998 Eigenvalues --- 0.16000 0.16006 0.16006 0.16013 0.16016 Eigenvalues --- 0.16071 0.16075 0.16265 0.16482 0.17139 Eigenvalues --- 0.17509 0.19976 0.20824 0.21826 0.22085 Eigenvalues --- 0.22640 0.22753 0.23228 0.23908 0.24032 Eigenvalues --- 0.24542 0.24709 0.24932 0.24989 0.25107 Eigenvalues --- 0.25239 0.25671 0.25876 0.26672 0.27429 Eigenvalues --- 0.28523 0.28869 0.29775 0.31571 0.32306 Eigenvalues --- 0.32777 0.33798 0.34233 0.34425 0.34451 Eigenvalues --- 0.34475 0.34599 0.34846 0.35274 0.35338 Eigenvalues --- 0.35366 0.35382 0.35464 0.35527 0.35554 Eigenvalues --- 0.35865 0.35929 0.36053 0.36075 0.36592 Eigenvalues --- 0.37299 0.41232 0.41885 0.42345 0.42810 Eigenvalues --- 0.43827 0.44833 0.45042 0.45431 0.46015 Eigenvalues --- 0.46522 0.46704 0.47084 0.47489 0.47631 Eigenvalues --- 0.49024 0.49473 0.49752 0.50688 0.52578 Eigenvalues --- 0.53041 0.53840 0.55254 0.57373 0.60977 Eigenvalues --- 0.63466 0.67333 1.26695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.48025322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46050 0.53950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 -0.00000 0.00000 -0.00000 2.59514 R33 2.77373 0.00000 -0.00000 0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 -0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90066 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 -0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 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3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.057351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645136 2.625601 2 9 0 -3.560383 -0.997027 1.758464 3 9 0 -6.956537 -0.901355 -1.468945 4 8 0 -0.770052 0.266335 -1.211783 5 7 0 -2.127418 1.985369 0.758443 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847159 2.694288 -0.356567 8 7 0 -3.715131 3.485899 0.629596 9 7 0 8.604803 0.948091 -1.738062 10 6 0 -1.495739 -0.219742 -0.106953 11 6 0 -0.874991 -1.587786 0.300827 12 6 0 -1.371151 0.792301 1.060042 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802828 -2.540058 -0.894125 15 6 0 0.486435 -1.413597 0.912336 16 6 0 -3.933701 -0.792078 0.472930 17 6 0 -3.419119 -0.218000 -1.772634 18 6 0 2.652042 -0.969276 1.079840 19 6 0 -5.274920 -0.960550 0.168009 20 6 0 -4.754761 -0.376490 -2.130782 21 6 0 -3.248276 2.459373 1.322255 22 6 0 2.407036 -1.242429 2.403198 23 6 0 -5.662749 -0.745291 -1.148041 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827853 3.582712 -0.387815 26 6 0 5.135989 -0.650111 1.222206 27 6 0 3.975505 -0.100873 -0.826453 28 6 0 6.337635 -0.258587 0.653768 29 6 0 5.172014 0.291834 -1.406247 30 6 0 6.360799 0.216232 -0.666399 31 6 0 7.597640 0.619468 -1.257421 32 1 0 -1.535686 -2.012695 1.063685 33 1 0 -0.318985 1.059881 1.182463 34 1 0 -1.749380 0.384426 1.996082 35 1 0 -0.130768 -2.138346 -1.653805 36 1 0 -1.793456 -2.675387 -1.336232 37 1 0 -0.427952 -3.516441 -0.576268 38 1 0 -0.979132 1.217323 -1.286372 39 1 0 -2.686997 0.064209 -2.521123 40 1 0 -5.989052 -1.246857 0.931382 41 1 0 -5.092930 -0.218761 -3.149161 42 1 0 -3.672762 2.036716 2.221843 43 1 0 3.089897 -1.218577 3.241061 44 1 0 -2.894429 4.325753 -1.170343 45 1 0 5.135243 -1.030739 2.238686 46 1 0 3.048581 -0.045156 -1.387242 47 1 0 7.260727 -0.322552 1.220860 48 1 0 5.194287 0.658953 -2.427380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550897 4.266661 6.300971 0.000000 5 N 4.998583 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058429 4.811629 7 N 5.874077 4.586317 6.346005 2.790431 1.350688 8 N 7.092965 4.625464 5.844534 4.736007 2.188384 9 N 9.346485 12.806285 15.673167 9.414333 11.067477 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594503 2.912426 6.360879 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826810 14 C 3.952460 4.125686 6.394053 2.824504 4.996500 15 C 1.749860 4.155262 7.831394 2.985434 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249442 9.941112 4.299883 5.628184 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881047 3.497769 5.730313 4.168016 1.341226 22 C 1.713114 6.007162 10.138359 5.043644 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616407 11.075405 5.078022 6.588546 25 C 7.018629 5.110492 6.190455 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453332 7.740665 27 C 4.966003 8.017137 10.980123 4.775315 6.641533 28 C 6.079132 9.986812 13.477911 7.367160 8.758049 29 C 6.285010 9.377170 12.187263 5.945302 7.799721 30 C 6.760638 10.285028 13.388223 7.151852 8.786913 31 C 8.185520 11.670908 14.634949 8.375265 10.025275 32 H 2.798284 2.369324 6.085632 3.310276 4.053127 33 H 3.249181 3.881921 7.411715 2.562341 2.075271 34 H 3.285816 2.290111 6.385463 3.356103 2.058563 35 H 4.398231 4.970759 6.939412 2.527164 5.177893 36 H 4.823026 3.939044 5.460972 3.117141 5.120727 37 H 3.893263 4.648714 7.089286 3.851014 5.910969 38 H 5.148867 4.564782 6.344407 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330216 3.841815 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761935 5.377901 42 H 5.774123 3.070985 5.747813 4.832159 2.128911 43 H 2.450278 6.817140 11.100253 6.077170 6.606742 44 H 7.961942 6.111742 6.626654 4.581874 3.128245 45 H 4.438191 8.708942 12.648100 6.961368 8.002142 46 H 4.890286 7.381053 10.042019 3.835332 5.959695 47 H 6.784024 10.855430 14.481045 8.411775 9.678719 48 H 7.108609 9.844176 12.288030 6.099604 8.094208 6 7 8 9 10 6 N 0.000000 7 N 5.112158 0.000000 8 N 6.976987 2.255767 0.000000 9 N 7.602104 10.686498 12.799494 0.000000 10 C 3.187328 2.945738 4.381778 10.297830 0.000000 11 C 2.482803 4.439981 5.823810 10.022686 1.556649 12 C 3.560164 2.418867 3.596525 10.362109 1.549720 13 C 4.629038 3.311612 4.122959 11.725940 1.531752 14 C 3.005538 5.364510 6.864065 10.068909 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498529 4.146862 4.286420 12.850321 2.570504 17 C 5.439020 3.599683 4.424613 12.080383 2.544383 18 C 1.375573 5.977271 7.784099 6.859462 4.378855 19 C 6.829908 5.038111 4.734650 14.139403 3.860907 20 C 6.781398 4.586029 4.859893 13.430811 3.839489 21 C 6.055175 2.199263 1.323437 12.334707 3.505949 22 C 2.314529 6.419674 7.936226 7.769217 4.751674 23 C 7.359309 5.197678 4.985597 14.379802 4.327128 24 C 2.448262 6.698673 8.664245 5.391958 5.478789 25 C 6.425596 1.323645 1.353426 11.809743 4.038821 26 C 3.733891 7.902017 9.787752 4.832195 6.777293 27 C 2.826343 6.475888 8.609930 4.833400 5.519631 28 C 4.869046 8.759629 10.727529 3.509554 7.870322 29 C 4.210434 7.492823 9.660645 3.510671 6.812401 30 C 5.062384 8.579471 10.672146 2.592225 7.888488 31 C 6.457100 9.711882 11.821847 1.163351 9.204206 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984706 2.715735 4.210111 9.390205 2.164436 34 H 4.006460 3.298482 3.917984 11.021372 2.202750 35 H 2.762022 5.289912 7.049376 9.265171 2.817257 36 H 4.038943 5.458574 6.746759 11.018840 2.762237 37 H 3.254813 6.374603 7.828948 10.142606 3.496949 38 H 3.747766 1.949213 4.037705 9.598350 1.929525 39 H 5.196232 3.508268 4.763618 11.353377 2.707017 40 H 7.574469 5.860607 5.259350 14.997477 4.724718 41 H 7.517730 5.178751 5.468257 13.819574 4.711136 42 H 6.390445 3.226984 2.153410 12.946217 3.905678 43 H 3.358199 7.254513 8.675267 7.739529 5.764974 44 H 7.139375 2.102542 2.149113 11.998468 4.873259 45 H 4.092925 8.328572 10.065700 5.636323 7.080231 46 H 2.449506 5.703956 7.892008 5.655193 4.724455 47 H 5.836264 9.723332 11.632857 3.489454 8.857165 48 H 4.844463 7.616614 9.834351 3.491473 7.135330 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556423 3.638535 1.395847 3.606759 4.887932 18 C 3.664612 4.391996 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826877 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072636 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511373 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004747 6.468802 6.134983 26 C 6.153052 6.667062 8.284594 6.581816 4.721999 27 C 5.197016 5.739630 6.963623 5.365320 4.113422 28 C 7.342568 7.790687 9.377594 7.654234 5.969711 29 C 6.558455 7.010425 8.228378 6.631788 5.498997 30 C 7.519751 7.943268 9.356031 7.678967 6.297372 31 C 8.893008 9.264973 10.649475 8.982341 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648165 6.477661 41 H 5.618509 5.708876 3.426470 5.373879 7.003763 42 H 4.965364 2.862824 3.707339 6.236396 5.560431 43 H 4.949912 5.357371 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339441 6.858997 8.567869 6.881369 4.849453 46 H 4.541333 5.120993 6.101641 4.615306 3.704765 47 H 8.284756 8.705061 10.370766 8.626205 6.868522 48 H 7.023324 7.435379 8.466950 6.967778 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095833 6.828481 4.139498 4.715408 22 C 6.643320 7.240933 1.373288 8.005496 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707174 1.467795 9.227313 9.083150 25 C 4.593753 4.088120 7.273504 5.190213 4.735629 26 C 9.101694 9.074451 2.508411 10.468750 10.447216 27 C 8.044979 7.455832 2.477827 9.343359 8.831465 28 C 10.286771 10.054020 3.777593 11.643889 11.437170 29 C 9.360567 8.614043 3.757830 10.638852 9.975593 30 C 10.406320 9.851858 4.267277 11.724803 11.227262 31 C 11.745570 11.060551 5.696124 13.047265 12.423224 32 H 2.754882 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599307 5.447252 5.719866 34 H 2.911257 4.165834 4.695159 4.192880 5.161620 35 H 4.560453 3.809869 4.072293 5.582876 4.971212 36 H 3.376473 2.978587 5.339538 4.162211 3.832175 37 H 4.562154 4.610650 4.326327 5.529885 5.567503 38 H 3.982752 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335995 4.593901 7.095301 3.970988 5.093096 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474726 4.613430 7.991495 5.950035 5.147267 45 H 9.242327 9.483056 2.740983 10.614336 10.832011 46 H 7.264324 6.481477 2.664157 8.516891 7.845686 47 H 11.229207 11.091936 4.655977 12.595951 12.474308 48 H 9.686973 8.682655 4.627605 10.907022 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.844007 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229358 7.989401 0.000000 26 C 8.942863 3.031957 11.056214 1.403336 9.161427 27 C 7.959574 3.767478 9.665124 1.403399 7.748992 28 C 9.986184 4.413396 12.144654 2.424900 9.992330 29 C 9.112861 4.950853 10.887349 2.425464 8.710049 30 C 10.065821 5.213671 12.071545 2.799734 9.789899 31 C 11.299287 6.618849 13.330883 4.228608 10.873268 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771209 6.102927 4.611366 3.889071 34 H 2.646911 4.481985 5.145506 5.960041 4.132204 35 H 6.301968 4.868510 5.727059 4.860587 6.450388 36 H 5.962366 5.803519 4.328061 6.373983 6.413523 37 H 6.875243 4.699522 5.950571 5.373742 7.496200 38 H 3.673777 5.579376 5.080084 5.528071 3.133727 39 H 4.563266 7.204541 3.375758 7.307362 4.117124 40 H 4.626097 8.524116 2.163803 9.959939 5.920996 41 H 5.528897 9.387549 2.146254 9.745197 5.216014 42 H 1.080780 6.910110 4.801638 8.229437 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440432 44 H 3.133947 8.478230 5.777506 8.570708 1.081153 45 H 9.127109 2.741349 11.320249 2.164144 9.570442 46 H 7.298250 4.026473 8.742693 2.147550 6.978021 47 H 10.871455 5.079608 13.145594 3.409910 10.937019 48 H 9.411596 5.892242 11.021970 3.410703 8.778549 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385451 33 H 5.716851 4.881161 6.806502 6.119018 6.982087 34 H 7.005529 6.401290 8.222839 7.712983 8.537687 35 H 6.182638 4.658035 7.120297 5.838370 6.975633 36 H 7.659279 6.337894 8.712959 7.571464 8.677673 37 H 6.512126 5.578452 7.609190 6.822861 7.747781 38 H 6.868404 5.147581 7.712168 6.221535 7.433783 39 H 8.701831 6.876633 9.572257 7.940958 9.237192 40 H 11.144828 10.183106 12.369355 11.506583 12.538434 41 H 11.132191 9.361910 12.046645 10.424371 11.727797 42 H 9.263498 8.506314 10.389193 9.717907 10.598512 43 H 2.930089 4.310248 4.261863 5.311688 5.293933 44 H 9.745313 8.179808 10.467787 9.021954 10.139101 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295779 3.306841 0.000000 34 H 9.899864 2.580934 1.778833 0.000000 35 H 8.215288 3.061753 4.278843 4.722918 0.000000 36 H 9.952636 2.503039 4.740266 4.524236 1.775893 37 H 9.054272 2.485512 4.903849 4.855916 1.774415 38 H 8.597633 4.033055 2.560416 3.472968 3.480696 39 H 10.376850 4.299988 4.507261 4.624587 3.483934 40 H 13.887844 4.520672 6.126479 4.665778 6.465093 41 H 12.858144 5.798297 6.571791 6.165767 5.526657 42 H 11.880060 4.722939 3.644494 2.545669 6.708018 43 H 6.628311 5.173742 4.587992 5.247684 5.931136 44 H 11.127787 6.856602 4.778549 5.183767 7.046711 45 H 4.583595 6.844426 5.935899 7.032750 6.641473 46 H 4.599186 5.558216 4.377784 5.886583 3.815857 47 H 2.672600 8.958693 7.704844 9.070987 8.136032 48 H 2.673289 8.038518 6.602111 8.237529 6.064612 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659056 2.402308 0.000000 40 H 4.978533 6.192726 6.007488 4.954014 0.000000 41 H 4.495358 6.265500 4.738739 2.502602 4.302423 42 H 6.196418 7.013970 4.498291 5.230511 4.220466 43 H 6.849893 5.676922 6.556543 8.259589 9.368176 44 H 7.089120 8.242356 3.652966 4.475309 6.711774 45 H 7.968173 6.712065 7.407118 9.221829 11.202932 46 H 5.510539 4.979335 4.222144 5.847607 9.407386 47 H 9.698082 8.517416 8.749440 10.635283 13.285134 48 H 7.819014 7.243625 6.302759 7.904248 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430399 7.574252 0.000000 44 H 5.422336 4.165623 9.274278 0.000000 45 H 11.588948 9.326871 2.285494 10.236656 0.000000 46 H 8.331788 7.907980 4.774916 7.380465 4.298010 47 H 13.104224 11.229840 4.720159 11.421549 2.460728 48 H 10.349791 10.106338 6.331256 8.969553 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570404829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027437890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000882 -0.000001393 -0.000001126 2 9 0.000000602 -0.000000854 0.000000776 3 9 -0.000000521 0.000000915 0.000001961 4 8 -0.000000421 0.000000664 0.000000391 5 7 0.000000216 -0.000000267 0.000001751 6 7 0.000000067 -0.000000198 -0.000001115 7 7 -0.000000007 0.000000234 0.000002068 8 7 0.000000176 -0.000000272 0.000003224 9 7 -0.000000501 0.000000699 -0.000002491 10 6 -0.000000013 0.000000070 0.000000461 11 6 0.000000069 -0.000000143 -0.000000529 12 6 0.000000411 -0.000000523 0.000000925 13 6 -0.000000158 0.000000302 0.000000798 14 6 -0.000000352 0.000000467 -0.000001036 15 6 0.000000271 -0.000000510 -0.000000832 16 6 0.000000134 -0.000000164 0.000000925 17 6 -0.000000614 0.000001000 0.000001102 18 6 0.000000374 -0.000000634 -0.000001397 19 6 0.000000033 0.000000019 0.000001355 20 6 -0.000000722 0.000001204 0.000001486 21 6 0.000000588 -0.000000715 0.000002492 22 6 0.000000794 -0.000001327 -0.000001385 23 6 -0.000000401 0.000000716 0.000001583 24 6 0.000000227 -0.000000354 -0.000001639 25 6 0.000000118 0.000000180 0.000002791 26 6 0.000000425 -0.000000766 -0.000002069 27 6 -0.000000287 0.000000325 -0.000001430 28 6 0.000000225 -0.000000455 -0.000002386 29 6 -0.000000333 0.000000581 -0.000001550 30 6 -0.000000102 0.000000231 -0.000002157 31 6 -0.000000689 0.000000380 -0.000002144 32 1 0.000000330 -0.000000536 -0.000000487 33 1 0.000000426 -0.000000626 0.000000686 34 1 0.000000711 -0.000001023 0.000000820 35 1 -0.000000619 0.000000847 -0.000001033 36 1 -0.000000506 0.000000727 -0.000000742 37 1 -0.000000272 0.000000300 -0.000001658 38 1 -0.000000378 0.000000668 0.000001007 39 1 -0.000000861 0.000001358 0.000001005 40 1 0.000000311 -0.000000362 0.000001445 41 1 -0.000001090 0.000001747 0.000001673 42 1 0.000000812 -0.000001061 0.000002334 43 1 0.000001111 -0.000001768 -0.000001699 44 1 -0.000000307 0.000000693 0.000003256 45 1 0.000000746 -0.000001292 -0.000002298 46 1 -0.000000479 0.000000624 -0.000001052 47 1 0.000000410 -0.000000814 -0.000002647 48 1 -0.000000832 0.000001104 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000030 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= 5.64D-11 DEPred=-3.06D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00262 0.00361 0.00404 0.00592 Eigenvalues --- 0.00734 0.01020 0.01304 0.01463 0.01521 Eigenvalues --- 0.01815 0.01910 0.01925 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02172 Eigenvalues --- 0.02181 0.02196 0.02205 0.02211 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02415 Eigenvalues --- 0.02477 0.02511 0.02596 0.02797 0.04051 Eigenvalues --- 0.04861 0.05145 0.05239 0.05607 0.05646 Eigenvalues --- 0.05690 0.05804 0.06186 0.06659 0.06917 Eigenvalues --- 0.07856 0.08059 0.08437 0.09188 0.12686 Eigenvalues --- 0.14368 0.15169 0.15640 0.15968 0.15997 Eigenvalues --- 0.16000 0.16006 0.16006 0.16013 0.16016 Eigenvalues --- 0.16067 0.16077 0.16263 0.16479 0.17179 Eigenvalues --- 0.17523 0.20022 0.20768 0.21895 0.22095 Eigenvalues --- 0.22655 0.22758 0.23247 0.23881 0.24030 Eigenvalues --- 0.24549 0.24711 0.24934 0.24991 0.25112 Eigenvalues --- 0.25236 0.25658 0.25882 0.26717 0.27447 Eigenvalues --- 0.28529 0.28865 0.29786 0.31585 0.32308 Eigenvalues --- 0.32773 0.33841 0.34227 0.34438 0.34452 Eigenvalues --- 0.34479 0.34602 0.34848 0.35262 0.35340 Eigenvalues --- 0.35363 0.35395 0.35466 0.35523 0.35556 Eigenvalues --- 0.35866 0.35924 0.36061 0.36087 0.36605 Eigenvalues --- 0.37344 0.41147 0.41839 0.42344 0.42819 Eigenvalues --- 0.43983 0.44874 0.45077 0.45436 0.46080 Eigenvalues --- 0.46521 0.46756 0.47150 0.47504 0.47636 Eigenvalues --- 0.49050 0.49485 0.49787 0.50818 0.52579 Eigenvalues --- 0.52985 0.53872 0.55261 0.57383 0.61041 Eigenvalues --- 0.63526 0.67461 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.32792676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68892 0.31108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.508631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645126 2.625602 2 9 0 -3.560386 -0.997034 1.758460 3 9 0 -6.956533 -0.901359 -1.468956 4 8 0 -0.770051 0.266345 -1.211776 5 7 0 -2.127426 1.985369 0.758453 6 7 0 1.553467 -1.072885 0.258502 7 7 0 -1.847167 2.694292 -0.356555 8 7 0 -3.715146 3.485892 0.629606 9 7 0 8.604809 0.948069 -1.738071 10 6 0 -1.495740 -0.219738 -0.106950 11 6 0 -0.874989 -1.587781 0.300826 12 6 0 -1.371156 0.792302 1.060049 13 6 0 -2.971507 -0.418695 -0.465825 14 6 0 -0.802824 -2.540050 -0.894128 15 6 0 0.486437 -1.413592 0.912336 16 6 0 -3.933701 -0.792081 0.472926 17 6 0 -3.419116 -0.217994 -1.772635 18 6 0 2.652044 -0.969271 1.079840 19 6 0 -5.274919 -0.960555 0.168002 20 6 0 -4.754757 -0.376485 -2.130786 21 6 0 -3.248288 2.459366 1.322262 22 6 0 2.407037 -1.242420 2.403199 23 6 0 -5.662746 -0.745293 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827865 3.582713 -0.387803 26 6 0 5.135989 -0.650094 1.222211 27 6 0 3.975511 -0.100894 -0.826462 28 6 0 6.337636 -0.258576 0.653770 29 6 0 5.172021 0.291808 -1.406258 30 6 0 6.360803 0.216221 -0.666405 31 6 0 7.597646 0.619451 -1.257428 32 1 0 -1.535684 -2.012694 1.063684 33 1 0 -0.318991 1.059885 1.182472 34 1 0 -1.749385 0.384423 1.996087 35 1 0 -0.130766 -2.138335 -1.653807 36 1 0 -1.793452 -2.675380 -1.336235 37 1 0 -0.427946 -3.516433 -0.576273 38 1 0 -0.979134 1.217332 -1.286363 39 1 0 -2.686993 0.064219 -2.521122 40 1 0 -5.989052 -1.246867 0.931372 41 1 0 -5.092924 -0.218755 -3.149165 42 1 0 -3.672775 2.036704 2.221847 43 1 0 3.089897 -1.218568 3.241062 44 1 0 -2.894442 4.325756 -1.170328 45 1 0 5.135241 -1.030706 2.238697 46 1 0 3.048589 -0.045189 -1.387255 47 1 0 7.260726 -0.322529 1.220867 48 1 0 5.194296 0.658910 -2.427397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550891 4.266661 6.300971 0.000000 5 N 4.998577 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329833 8.685254 3.058430 4.811636 7 N 5.874070 4.586316 6.346004 2.790432 1.350688 8 N 7.092959 4.625461 5.844529 4.736006 2.188384 9 N 9.346486 12.806292 15.673168 9.414337 11.067497 10 C 3.817423 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594498 2.912427 6.360879 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423249 2.826810 14 C 3.952463 4.125684 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831394 2.985432 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615596 2.750762 3.595786 18 C 2.537308 6.249446 9.941113 4.299882 5.628190 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139528 4.563872 21 C 5.881042 3.497767 5.730309 4.168015 1.341226 22 C 1.713114 6.007165 10.138360 5.043640 5.803892 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616413 11.075406 5.078022 6.588557 25 C 7.018623 5.110490 6.190451 3.988963 2.087109 26 C 4.704941 8.719797 12.390908 6.453330 7.740668 27 C 4.966003 8.017146 10.980124 4.775321 6.641557 28 C 6.079132 9.986816 13.477911 7.367159 8.758055 29 C 6.285011 9.377179 12.187264 5.945308 7.799747 30 C 6.760639 10.285035 13.388223 7.151855 8.786930 31 C 8.185521 11.670916 14.634949 8.375268 10.025294 32 H 2.798284 2.369325 6.085634 3.310276 4.053126 33 H 3.249174 3.881922 7.411715 2.562340 2.075271 34 H 3.285812 2.290112 6.385464 3.356103 2.058563 35 H 4.398233 4.970757 6.939408 2.527165 5.177893 36 H 4.823029 3.939040 5.460968 3.117144 5.120726 37 H 3.893268 4.648713 7.089284 3.851014 5.910969 38 H 5.148861 4.564781 6.344407 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330216 3.841815 40 H 6.966792 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600403 4.761935 5.377900 42 H 5.774118 3.070981 5.747809 4.832158 2.128911 43 H 2.450278 6.817143 11.100255 6.077165 6.606741 44 H 7.961936 6.111740 6.626650 4.581874 3.128245 45 H 4.438191 8.708943 12.648100 6.961364 8.002135 46 H 4.890287 7.381063 10.042021 3.835344 5.959728 47 H 6.784024 10.855433 14.481045 8.411772 9.678720 48 H 7.108609 9.844186 12.288031 6.099613 8.094242 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976994 2.255768 0.000000 9 N 7.602104 10.686519 12.799521 0.000000 10 C 3.187331 2.945738 4.381777 10.297836 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560171 2.418867 3.596525 10.362124 1.549720 13 C 4.629040 3.311612 4.122956 11.725944 1.531752 14 C 3.005535 5.364511 6.864063 10.068902 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498531 4.146862 4.286417 12.850326 2.570504 17 C 5.439020 3.599683 4.424609 12.080384 2.544383 18 C 1.375573 5.977276 7.784105 6.859462 4.378856 19 C 6.829910 5.038111 4.734645 14.139407 3.860907 20 C 6.781398 4.586028 4.859888 13.430810 3.839489 21 C 6.055182 2.199263 1.323437 12.334730 3.505947 22 C 2.314529 6.419672 7.936226 7.769217 4.751672 23 C 7.359309 5.197677 4.985592 14.379803 4.327128 24 C 2.448262 6.698682 8.664257 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809768 4.038820 26 C 3.733892 7.902018 9.787755 4.832195 6.777293 27 C 2.826342 6.475913 8.609957 4.833400 5.519638 28 C 4.869046 8.759634 10.727537 3.509554 7.870323 29 C 4.210433 7.492850 9.660675 3.510671 6.812409 30 C 5.062384 8.579488 10.672167 2.592225 7.888493 31 C 6.457100 9.711901 11.821871 1.163351 9.204211 32 H 3.327824 4.926441 5.930677 10.929114 2.141651 33 H 2.984715 2.715735 4.210112 9.390223 2.164436 34 H 4.006467 3.298482 3.917984 11.021387 2.202750 35 H 2.762020 5.289913 7.049374 9.265164 2.817257 36 H 4.038941 5.458575 6.746755 11.018833 2.762237 37 H 3.254808 6.374604 7.828945 10.142594 3.496949 38 H 3.747769 1.949214 4.037705 9.598359 1.929525 39 H 5.196231 3.508268 4.763615 11.353377 2.707017 40 H 7.574471 5.860606 5.259346 14.997481 4.724718 41 H 7.517729 5.178750 5.468253 13.819571 4.711136 42 H 6.390451 3.226984 2.153410 12.946241 3.905676 43 H 3.358200 7.254510 8.675267 7.739531 5.764973 44 H 7.139381 2.102542 2.149113 11.998495 4.873259 45 H 4.092927 8.328563 10.065693 5.636322 7.080229 46 H 2.449504 5.703992 7.892045 5.655193 4.724466 47 H 5.836265 9.723332 11.632860 3.489454 8.857165 48 H 4.844461 7.616651 9.834391 3.491473 7.135340 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556423 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.392001 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736304 4.795440 2.440053 4.672056 6.148682 21 C 4.801591 2.524179 3.399573 5.990562 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511382 6.978106 5.317741 3.577391 25 C 5.569734 3.464775 4.004745 6.468801 6.134983 26 C 6.153053 6.667064 8.284594 6.581817 4.722000 27 C 5.197015 5.739649 6.963628 5.365310 4.113421 28 C 7.342569 7.790693 9.377595 7.654233 5.969711 29 C 6.558454 7.010444 8.228383 6.631777 5.498997 30 C 7.519751 7.943281 9.356034 7.678961 6.297372 31 C 8.893007 9.264987 10.649478 8.982334 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615296 34 H 2.743732 1.088849 2.863493 4.219225 3.066965 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728799 39 H 3.738429 3.884110 2.130352 3.602696 4.903388 40 H 5.164053 5.049725 3.426894 5.648162 6.477663 41 H 5.618509 5.708876 3.426470 5.373878 7.003763 42 H 4.965362 2.862824 3.707336 6.236393 5.560432 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419689 4.447502 4.797091 7.182649 6.979107 45 H 6.339443 6.858993 8.567868 6.881376 4.849455 46 H 4.541330 5.121019 6.101648 4.615289 3.704764 47 H 8.284757 8.705062 10.370766 8.626207 6.868523 48 H 7.023322 7.435404 8.466956 6.967763 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429733 4.095830 6.828487 4.139494 4.715405 22 C 6.643321 7.240932 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227316 9.083150 25 C 4.593751 4.088118 7.273509 5.190210 4.735626 26 C 9.101696 9.074449 2.508411 10.468751 10.447215 27 C 8.044985 7.455834 2.477827 9.343363 8.831466 28 C 10.286774 10.054019 3.777594 11.643891 11.437169 29 C 9.360573 8.614044 3.757830 10.638856 9.975594 30 C 10.406324 9.851858 4.267278 11.724806 11.227261 31 C 11.745574 11.060551 5.696125 13.047268 12.423224 32 H 2.754883 3.848762 4.315791 3.986367 4.821229 33 H 4.123029 4.469498 3.599313 5.447252 5.719866 34 H 2.911257 4.165834 4.695165 4.192881 5.161620 35 H 4.560451 3.809865 4.072292 5.582872 4.971208 36 H 3.376469 2.978586 5.339537 4.162207 3.832173 37 H 4.562153 4.610649 4.326324 5.529883 5.567502 38 H 3.982751 2.872305 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335991 4.593898 7.095308 3.970984 5.093092 43 H 7.561442 8.276808 2.219177 8.915179 9.544865 44 H 5.474723 4.613428 7.991500 5.950032 5.147264 45 H 9.242327 9.483054 2.740984 10.614337 10.832010 46 H 7.264331 6.481481 2.664157 8.516896 7.845687 47 H 11.229208 11.091935 4.655977 12.595952 12.474307 48 H 9.686980 8.682658 4.627605 10.907027 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711887 8.830622 0.000000 24 C 7.844019 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229355 7.989412 0.000000 26 C 8.942866 3.031957 11.056214 1.403336 9.161428 27 C 7.959599 3.767479 9.665126 1.403399 7.749019 28 C 9.986193 4.413396 12.144654 2.424900 9.992337 29 C 9.112888 4.950854 10.887351 2.425464 8.710079 30 C 10.065840 5.213672 12.071546 2.799734 9.789919 31 C 11.299309 6.618850 13.330884 4.228608 10.873290 32 H 4.795748 4.234698 4.850846 5.688859 5.923269 33 H 3.249442 3.771208 6.102927 4.611377 3.889071 34 H 2.646911 4.481986 5.145507 5.960050 4.132204 35 H 6.301967 4.868511 5.727055 4.860584 6.450387 36 H 5.962363 5.803520 4.328058 6.373980 6.413522 37 H 6.875241 4.699523 5.950570 5.373736 7.496200 38 H 3.673777 5.579373 5.080084 5.528074 3.133727 39 H 4.563264 7.204539 3.375758 7.307360 4.117122 40 H 4.626093 8.524118 2.163803 9.959942 5.920993 41 H 5.528894 9.387547 2.146254 9.745195 5.216011 42 H 1.080780 6.910112 4.801634 8.229449 3.148697 43 H 7.575063 1.081149 9.802910 2.946122 8.440430 44 H 3.133947 8.478228 5.777503 8.570718 1.081153 45 H 9.127103 2.741347 11.320249 2.164144 9.570433 46 H 7.298284 4.026474 8.742696 2.147549 6.978058 47 H 10.871458 5.079608 13.145593 3.409910 10.937020 48 H 9.411632 5.892243 11.021973 3.410703 8.778590 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716853 4.881185 6.806508 6.119042 6.982103 34 H 7.005533 6.401308 8.222845 7.713001 8.537700 35 H 6.182641 4.658023 7.120297 5.838358 6.975627 36 H 7.659280 6.337885 8.712959 7.571454 8.677667 37 H 6.512128 5.578435 7.609188 6.822844 7.747770 38 H 6.868402 5.147595 7.712169 6.221549 7.433791 39 H 8.701829 6.876634 9.572255 7.940958 9.237191 40 H 11.144831 10.183111 12.369358 11.506588 12.538439 41 H 11.132189 9.361909 12.046643 10.424370 11.727795 42 H 9.263503 8.506338 10.389202 9.717933 10.598531 43 H 2.930088 4.310250 4.261863 5.311691 5.293935 44 H 9.745314 8.179836 10.467793 9.021985 10.139121 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295796 3.306840 0.000000 34 H 9.899878 2.580933 1.778833 0.000000 35 H 8.215281 3.061753 4.278846 4.722919 0.000000 36 H 9.952630 2.503039 4.740267 4.524235 1.775893 37 H 9.054260 2.485513 4.903850 4.855916 1.774415 38 H 8.597642 4.033055 2.560416 3.472968 3.480696 39 H 10.376849 4.299989 4.507260 4.624588 3.483931 40 H 13.887849 4.520673 6.126479 4.665779 6.465089 41 H 12.858142 5.798299 6.571791 6.165768 5.526653 42 H 11.880082 4.722936 3.644495 2.545669 6.708016 43 H 6.628313 5.173742 4.587990 5.247684 5.931137 44 H 11.127811 6.856601 4.778549 5.183768 7.046710 45 H 4.583595 6.844428 5.935893 7.032747 6.641480 46 H 4.599186 5.558213 4.377817 5.886606 3.815837 47 H 2.672599 8.958694 7.704846 9.070990 8.136035 48 H 2.673289 8.038516 6.602142 8.237552 6.064595 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115730 4.659056 2.402308 0.000000 40 H 4.978529 6.192724 6.007487 4.954014 0.000000 41 H 4.495357 6.265499 4.738739 2.502601 4.302423 42 H 6.196414 7.013967 4.498290 5.230509 4.220462 43 H 6.849894 5.676923 6.556539 8.259586 9.368179 44 H 7.089119 8.242356 3.652967 4.475307 6.711771 45 H 7.968179 6.712075 7.407112 9.221826 11.202933 46 H 5.510524 4.979310 4.222167 5.847609 9.407392 47 H 9.698084 8.517418 8.749438 10.635280 13.285136 48 H 7.819000 7.243601 6.302780 7.904250 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422333 4.165623 9.274276 0.000000 45 H 11.588946 9.326866 2.285490 10.236647 0.000000 46 H 8.331788 7.908011 4.774919 7.380503 4.298010 47 H 13.104221 11.229844 4.720158 11.421550 2.460727 48 H 10.349789 10.106371 6.331260 8.969597 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568747943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025780920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3377. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2621 2160. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000842 -0.000001409 -0.000001109 2 9 0.000000578 -0.000000833 0.000000677 3 9 -0.000000579 0.000000912 0.000001949 4 8 -0.000000428 0.000000650 0.000000343 5 7 0.000000301 -0.000000411 0.000001816 6 7 0.000000111 -0.000000190 -0.000001025 7 7 0.000000011 0.000000193 0.000002001 8 7 0.000000376 -0.000000222 0.000003012 9 7 -0.000000565 0.000000699 -0.000002458 10 6 -0.000000019 0.000000026 0.000000519 11 6 0.000000077 -0.000000101 -0.000000475 12 6 0.000000391 -0.000000497 0.000000872 13 6 -0.000000155 0.000000307 0.000000808 14 6 -0.000000352 0.000000440 -0.000001027 15 6 0.000000309 -0.000000523 -0.000000896 16 6 0.000000186 -0.000000191 0.000001082 17 6 -0.000000644 0.000001005 0.000001079 18 6 0.000000313 -0.000000634 -0.000001415 19 6 0.000000021 0.000000031 0.000001332 20 6 -0.000000775 0.000001188 0.000001494 21 6 0.000000559 -0.000000613 0.000002432 22 6 0.000000858 -0.000001314 -0.000001461 23 6 -0.000000303 0.000000738 0.000001559 24 6 0.000000138 -0.000000377 -0.000001642 25 6 -0.000000176 0.000000276 0.000003001 26 6 0.000000438 -0.000000788 -0.000002086 27 6 -0.000000340 0.000000335 -0.000001394 28 6 0.000000239 -0.000000530 -0.000002234 29 6 -0.000000511 0.000000604 -0.000001615 30 6 -0.000000231 0.000000171 -0.000002036 31 6 -0.000000310 0.000000492 -0.000002334 32 1 0.000000330 -0.000000529 -0.000000504 33 1 0.000000442 -0.000000617 0.000000690 34 1 0.000000695 -0.000001040 0.000000821 35 1 -0.000000605 0.000000856 -0.000001047 36 1 -0.000000522 0.000000725 -0.000000748 37 1 -0.000000271 0.000000300 -0.000001657 38 1 -0.000000374 0.000000697 0.000001012 39 1 -0.000000834 0.000001357 0.000000997 40 1 0.000000310 -0.000000361 0.000001455 41 1 -0.000001086 0.000001743 0.000001681 42 1 0.000000799 -0.000001081 0.000002381 43 1 0.000001120 -0.000001762 -0.000001692 44 1 -0.000000271 0.000000630 0.000003290 45 1 0.000000745 -0.000001319 -0.000002297 46 1 -0.000000460 0.000000642 -0.000001038 47 1 0.000000431 -0.000000822 -0.000002673 48 1 -0.000000810 0.000001146 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001111 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 0.000000025 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= 1.50D-11 DEPred=-5.51D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00291 0.00355 0.00377 0.00592 Eigenvalues --- 0.00736 0.01019 0.01231 0.01455 0.01521 Eigenvalues --- 0.01819 0.01910 0.01925 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02212 0.02221 Eigenvalues --- 0.02237 0.02244 0.02258 0.02274 0.02414 Eigenvalues --- 0.02463 0.02510 0.02593 0.02800 0.04050 Eigenvalues --- 0.04860 0.05135 0.05204 0.05579 0.05648 Eigenvalues --- 0.05689 0.05798 0.06153 0.06657 0.06941 Eigenvalues --- 0.07836 0.08028 0.08432 0.09185 0.12667 Eigenvalues --- 0.14181 0.15135 0.15613 0.15966 0.15998 Eigenvalues --- 0.16000 0.16006 0.16006 0.16013 0.16017 Eigenvalues --- 0.16070 0.16082 0.16262 0.16475 0.17165 Eigenvalues --- 0.17502 0.20009 0.20777 0.21785 0.22094 Eigenvalues --- 0.22618 0.22761 0.23231 0.23863 0.24042 Eigenvalues --- 0.24536 0.24725 0.24943 0.24989 0.25113 Eigenvalues --- 0.25244 0.25658 0.25878 0.26679 0.27448 Eigenvalues --- 0.28543 0.28835 0.29768 0.31604 0.32245 Eigenvalues --- 0.32758 0.33826 0.34220 0.34442 0.34451 Eigenvalues --- 0.34472 0.34598 0.34848 0.35263 0.35339 Eigenvalues --- 0.35364 0.35384 0.35466 0.35521 0.35555 Eigenvalues --- 0.35869 0.35931 0.36059 0.36079 0.36625 Eigenvalues --- 0.37357 0.41252 0.41906 0.42341 0.42800 Eigenvalues --- 0.43907 0.44847 0.44991 0.45448 0.46018 Eigenvalues --- 0.46521 0.46643 0.47085 0.47492 0.47637 Eigenvalues --- 0.49041 0.49495 0.49779 0.50622 0.52616 Eigenvalues --- 0.52987 0.53837 0.55238 0.57375 0.61035 Eigenvalues --- 0.63447 0.67526 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.20380972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60032327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 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2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 0.00000 0.00000 1.06478 D12 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D13 1.94246 0.00000 0.00000 0.00001 0.00001 1.94247 D14 -2.26214 0.00000 0.00000 0.00001 0.00001 -2.26214 D15 -0.19339 0.00000 0.00000 0.00001 0.00001 -0.19338 D16 -0.02124 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 0.00000 0.00000 -0.00000 -0.00000 -2.99234 D19 0.15689 0.00000 0.00000 -0.00001 -0.00001 0.15688 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D22 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D23 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D25 3.13185 0.00000 0.00000 0.00000 0.00000 3.13185 D26 0.01820 -0.00000 0.00000 -0.00000 -0.00000 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D30 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0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07975 0.00000 0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 0.00000 0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95029 -0.00000 0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04022 -0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88206 0.00000 0.00000 0.00001 0.00001 1.88207 D64 -1.24614 0.00000 0.00000 0.00001 0.00001 -1.24613 D65 -2.23632 0.00000 0.00000 0.00001 0.00001 -2.23631 D66 0.91866 0.00000 0.00000 0.00001 0.00001 0.91867 D67 -0.15212 0.00000 0.00000 0.00001 0.00001 -0.15211 D68 3.00286 0.00000 0.00000 0.00001 0.00001 3.00287 D69 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D70 3.12762 -0.00000 0.00000 -0.00000 -0.00000 3.12762 D71 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D74 0.01843 0.00000 0.00000 0.00000 0.00000 0.01843 D75 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D76 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D77 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D78 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D83 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00001 0.00001 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96349 0.00000 0.00000 0.00004 0.00004 -2.96345 D90 0.18044 0.00000 0.00000 0.00004 0.00004 0.18048 D91 0.19363 0.00000 0.00000 0.00005 0.00005 0.19368 D92 -2.94562 0.00000 0.00000 0.00005 0.00005 -2.94557 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00001 0.00001 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.122162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645139 2.625604 2 9 0 -3.560381 -0.997023 1.758468 3 9 0 -6.956541 -0.901354 -1.468936 4 8 0 -0.770053 0.266324 -1.211789 5 7 0 -2.127412 1.985370 0.758431 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847152 2.694282 -0.356583 8 7 0 -3.715119 3.485906 0.629580 9 7 0 8.604797 0.948111 -1.738054 10 6 0 -1.495739 -0.219747 -0.106955 11 6 0 -0.874992 -1.587789 0.300830 12 6 0 -1.371148 0.792302 1.060035 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802830 -2.540067 -0.894117 15 6 0 0.486434 -1.413600 0.912339 16 6 0 -3.933701 -0.792077 0.472933 17 6 0 -3.419121 -0.218007 -1.772633 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274921 -0.960548 0.168016 20 6 0 -4.754764 -0.376495 -2.130778 21 6 0 -3.248267 2.459381 1.322243 22 6 0 2.407036 -1.242431 2.403200 23 6 0 -5.662751 -0.745292 -1.148035 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827842 3.582711 -0.387833 26 6 0 5.135991 -0.650142 1.222196 27 6 0 3.975497 -0.100837 -0.826439 28 6 0 6.337637 -0.258613 0.653759 29 6 0 5.172005 0.291875 -1.406231 30 6 0 6.360795 0.216242 -0.666395 31 6 0 7.597635 0.619483 -1.257414 32 1 0 -1.535688 -2.012695 1.063690 33 1 0 -0.318981 1.059879 1.182456 34 1 0 -1.749379 0.384430 1.996077 35 1 0 -0.130771 -2.138359 -1.653799 36 1 0 -1.793459 -2.675396 -1.336224 37 1 0 -0.427956 -3.516449 -0.576256 38 1 0 -0.979129 1.217313 -1.286380 39 1 0 -2.687000 0.064198 -2.521124 40 1 0 -5.989051 -1.246851 0.931391 41 1 0 -5.092934 -0.218770 -3.149157 42 1 0 -3.672754 2.036731 2.221833 43 1 0 3.089898 -1.218576 3.241062 44 1 0 -2.894416 4.325748 -1.170364 45 1 0 5.135250 -1.030801 2.238665 46 1 0 3.048570 -0.045097 -1.387220 47 1 0 7.260733 -0.322603 1.220843 48 1 0 5.194273 0.659022 -2.427355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550900 4.266662 6.300971 0.000000 5 N 4.998588 3.456608 6.051018 2.946066 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811624 7 N 5.874081 4.586320 6.346005 2.790430 1.350688 8 N 7.092970 4.625472 5.844539 4.736007 2.188384 9 N 9.346484 12.806279 15.673167 9.414329 11.067459 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395155 3.813846 12 C 3.594508 2.912427 6.360878 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125685 6.394055 2.824504 4.996500 15 C 1.749860 4.155260 7.831395 2.985435 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249439 9.941112 4.299884 5.628181 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563871 21 C 5.881053 3.497776 5.730315 4.168016 1.341226 22 C 1.713114 6.007160 10.138360 5.043647 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616404 11.075405 5.078021 6.588539 25 C 7.018634 5.110498 6.190458 3.988963 2.087109 26 C 4.704941 8.719794 12.390909 6.453336 7.740674 27 C 4.966001 8.017128 10.980121 4.775305 6.641503 28 C 6.079131 9.986811 13.477912 7.367163 8.758052 29 C 6.285008 9.377161 12.187262 5.945293 7.799691 30 C 6.760637 10.285023 13.388223 7.151849 8.786900 31 C 8.185519 11.670903 14.634949 8.375262 10.025260 32 H 2.798283 2.369322 6.085632 3.310276 4.053128 33 H 3.249186 3.881921 7.411714 2.562343 2.075271 34 H 3.285822 2.290110 6.385459 3.356103 2.058563 35 H 4.398229 4.970758 6.939416 2.527164 5.177893 36 H 4.823025 3.939044 5.460975 3.117140 5.120727 37 H 3.893259 4.648713 7.089289 3.851014 5.910969 38 H 5.148870 4.564783 6.344409 0.976553 2.467735 39 H 6.424229 4.494874 4.502041 2.330215 3.841812 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377899 42 H 5.774129 3.070993 5.747815 4.832160 2.128912 43 H 2.450279 6.817139 11.100254 6.077172 6.606743 44 H 7.961946 6.111748 6.626658 4.581873 3.128245 45 H 4.438191 8.708945 12.648101 6.961376 8.002165 46 H 4.890284 7.381040 10.042016 3.835314 5.959648 47 H 6.784024 10.855432 14.481048 8.411781 9.678731 48 H 7.108607 9.844164 12.288028 6.099590 8.094165 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602105 10.686478 12.799469 0.000000 10 C 3.187326 2.945738 4.381780 10.297825 0.000000 11 C 2.482803 4.439980 5.823812 10.022686 1.556649 12 C 3.560160 2.418867 3.596525 10.362097 1.549720 13 C 4.629037 3.311613 4.122963 11.725937 1.531752 14 C 3.005540 5.364509 6.864068 10.068916 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498528 4.146864 4.286427 12.850317 2.570504 17 C 5.439021 3.599682 4.424615 12.080382 2.544383 18 C 1.375573 5.977267 7.784094 6.859462 4.378854 19 C 6.829908 5.038113 4.734657 14.139400 3.860908 20 C 6.781399 4.586028 4.859896 13.430811 3.839489 21 C 6.055170 2.199263 1.323437 12.334686 3.505950 22 C 2.314530 6.419675 7.936226 7.769215 4.751675 23 C 7.359309 5.197679 4.985602 14.379800 4.327128 24 C 2.448262 6.698664 8.664235 5.391957 5.478787 25 C 6.425590 1.323645 1.353425 11.809718 4.038821 26 C 3.733889 7.902025 9.787760 4.832195 6.777295 27 C 2.826346 6.475854 8.609895 4.833400 5.519621 28 C 4.869044 8.759632 10.727531 3.509554 7.870323 29 C 4.210436 7.492789 9.660607 3.510671 6.812392 30 C 5.062384 8.579455 10.672127 2.592225 7.888484 31 C 6.457101 9.711863 11.821825 1.163351 9.204201 32 H 3.327824 4.926441 5.930682 10.929116 2.141651 33 H 2.984701 2.715735 4.210110 9.390191 2.164436 34 H 4.006458 3.298482 3.917984 11.021362 2.202750 35 H 2.762024 5.289911 7.049378 9.265179 2.817257 36 H 4.038945 5.458574 6.746763 11.018847 2.762237 37 H 3.254817 6.374602 7.828950 10.142618 3.496949 38 H 3.747762 1.949211 4.037705 9.598339 1.929526 39 H 5.196232 3.508265 4.763617 11.353377 2.707017 40 H 7.574468 5.860609 5.259358 14.997473 4.724718 41 H 7.517731 5.178749 5.468259 13.819575 4.711136 42 H 6.390442 3.226984 2.153410 12.946198 3.905680 43 H 3.358199 7.254514 8.675266 7.739525 5.764976 44 H 7.139369 2.102542 2.149113 11.998442 4.873260 45 H 4.092920 8.328595 10.065725 5.636324 7.080237 46 H 2.449512 5.703902 7.891955 5.655193 4.724439 47 H 5.836262 9.723345 11.632870 3.489455 8.857169 48 H 4.844466 7.616564 9.834297 3.491472 7.135318 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837531 4.485194 17 C 3.556424 3.638533 1.395847 3.606762 4.887933 18 C 3.664611 4.391993 5.858031 4.277853 2.217055 19 C 4.446396 4.371226 2.449705 4.860308 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801594 2.524180 3.399579 5.990567 5.395925 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511368 6.978102 5.317747 3.577390 25 C 5.569736 3.464775 4.004750 6.468803 6.134982 26 C 6.153050 6.667069 8.284596 6.581809 4.721997 27 C 5.197019 5.739607 6.963617 5.365336 4.113423 28 C 7.342567 7.790690 9.377595 7.654230 5.969710 29 C 6.558458 7.010403 8.228372 6.631803 5.498999 30 C 7.519752 7.943258 9.356029 7.678973 6.297372 31 C 8.893008 9.264962 10.649472 8.982348 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863490 4.219225 3.066963 35 H 2.162769 4.182368 3.526798 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728799 39 H 3.738430 3.884109 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003765 42 H 4.965367 2.862825 3.707343 6.236400 5.560432 43 H 4.949912 5.357373 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797095 7.182650 6.979106 45 H 6.339436 6.859015 8.567873 6.881352 4.849449 46 H 4.541338 5.120957 6.101631 4.615334 3.704768 47 H 8.284754 8.705070 10.370769 8.626196 6.868521 48 H 7.023328 7.435349 8.466941 6.967800 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429741 4.095834 6.828477 4.139502 4.715409 22 C 6.643319 7.240935 1.373287 8.005496 8.520457 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875237 7.707174 1.467794 9.227312 9.083151 25 C 4.593758 4.088122 7.273499 5.190218 4.735631 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044973 7.455829 2.477827 9.343354 8.831463 28 C 10.286771 10.054022 3.777593 11.643889 11.437173 29 C 9.360560 8.614040 3.757829 10.638847 9.975592 30 C 10.406316 9.851858 4.267277 11.724801 11.227262 31 C 11.745566 11.060550 5.696124 13.047262 12.423225 32 H 2.754881 3.848761 4.315791 3.986366 4.821227 33 H 4.123028 4.469498 3.599303 5.447251 5.719866 34 H 2.911254 4.165831 4.695158 4.192877 5.161616 35 H 4.560454 3.809872 4.072294 5.582878 4.971216 36 H 3.376474 2.978590 5.339539 4.162213 3.832179 37 H 4.562154 4.610652 4.326329 5.529886 5.567506 38 H 3.982753 2.872307 4.854439 5.031120 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.336000 4.593902 7.095299 3.970993 5.093097 43 H 7.561440 8.276812 2.219176 8.915177 9.544867 44 H 5.474730 4.613432 7.991490 5.950041 5.147269 45 H 9.242330 9.483059 2.740982 10.614338 10.832014 46 H 7.264313 6.481471 2.664157 8.516883 7.845682 47 H 11.229209 11.091940 4.655976 12.595953 12.474312 48 H 9.686964 8.682650 4.627605 10.907015 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711893 8.830622 0.000000 24 C 7.843999 2.536931 9.742247 0.000000 25 C 2.088776 7.646948 5.229362 7.989391 0.000000 26 C 8.942870 3.031959 11.056215 1.403336 9.161435 27 C 7.959542 3.767476 9.665121 1.403399 7.748956 28 C 9.986187 4.413396 12.144655 2.424900 9.992332 29 C 9.112828 4.950850 10.887347 2.425464 8.710011 30 C 10.065805 5.213669 12.071544 2.799734 9.789881 31 C 11.299268 6.618848 13.330882 4.228608 10.873246 32 H 4.795753 4.234697 4.850844 5.688860 5.923272 33 H 3.249440 3.771210 6.102926 4.611359 3.889071 34 H 2.646911 4.481988 5.145502 5.960037 4.132204 35 H 6.301970 4.868510 5.727062 4.860589 6.450388 36 H 5.962370 5.803519 4.328064 6.373985 6.413525 37 H 6.875246 4.699521 5.950574 5.373746 7.496201 38 H 3.673777 5.579377 5.080086 5.528066 3.133726 39 H 4.563265 7.204543 3.375758 7.307362 4.117123 40 H 4.626102 8.524114 2.163803 9.959937 5.921002 41 H 5.528897 9.387550 2.146254 9.745198 5.216014 42 H 1.080780 6.910112 4.801640 8.229430 3.148696 43 H 7.575063 1.081149 9.802909 2.946119 8.440432 44 H 3.133947 8.478230 5.777510 8.570697 1.081153 45 H 9.127133 2.741352 11.320250 2.164144 9.570466 46 H 7.298202 4.026469 8.742688 2.147550 6.977964 47 H 10.871467 5.079609 13.145596 3.409910 10.937032 48 H 9.411550 5.892238 11.021966 3.410703 8.778494 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716859 4.881133 6.806505 6.118992 6.982076 34 H 7.005537 6.401271 8.222843 7.712964 8.537679 35 H 6.182631 4.658052 7.120293 5.838387 6.975639 36 H 7.659272 6.337908 8.712956 7.571478 8.677678 37 H 6.512116 5.578475 7.609184 6.822884 7.747789 38 H 6.868409 5.147560 7.712170 6.221515 7.433775 39 H 8.701834 6.876631 9.572260 7.940956 9.237193 40 H 11.144828 10.183100 12.369355 11.506578 12.538431 41 H 11.132194 9.361910 12.046648 10.424372 11.727799 42 H 9.263506 8.506285 10.389196 9.717877 10.598497 43 H 2.930091 4.310242 4.261863 5.311682 5.293929 44 H 9.745320 8.179770 10.467789 9.021913 10.139081 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295766 3.306840 0.000000 34 H 9.899855 2.580934 1.778833 0.000000 35 H 8.215295 3.061753 4.278843 4.722918 0.000000 36 H 9.952643 2.503040 4.740265 4.524236 1.775893 37 H 9.054282 2.485512 4.903848 4.855916 1.774415 38 H 8.597623 4.033056 2.560416 3.472967 3.480696 39 H 10.376850 4.299988 4.507261 4.624585 3.483937 40 H 13.887841 4.520671 6.126478 4.665775 6.465094 41 H 12.858146 5.798298 6.571791 6.165764 5.526662 42 H 11.880043 4.722944 3.644493 2.545670 6.708021 43 H 6.628307 5.173742 4.587993 5.247687 5.931136 44 H 11.127763 6.856603 4.778548 5.183767 7.046710 45 H 4.583596 6.844420 5.935921 7.032769 6.641455 46 H 4.599186 5.558221 4.377740 5.886552 3.815890 47 H 2.672600 8.958690 7.704856 9.070998 8.136023 48 H 2.673289 8.038522 6.602075 8.237503 6.064637 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115731 4.659058 2.402309 0.000000 40 H 4.978535 6.192726 6.007489 4.954014 0.000000 41 H 4.495362 6.265504 4.738741 2.502602 4.302423 42 H 6.196423 7.013974 4.498291 5.230511 4.220472 43 H 6.849893 5.676921 6.556544 8.259591 9.368175 44 H 7.089121 8.242357 3.652965 4.475308 6.711781 45 H 7.968157 6.712040 7.407130 9.221833 11.202933 46 H 5.510564 4.979375 4.222109 5.847601 9.407378 47 H 9.698073 8.517403 8.749448 10.635287 13.285135 48 H 7.819035 7.243658 6.302730 7.904244 11.831326 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430400 7.574253 0.000000 44 H 5.422337 4.165623 9.274278 0.000000 45 H 11.588950 9.326895 2.285503 10.236681 0.000000 46 H 8.331787 7.907937 4.774909 7.380406 4.298010 47 H 13.104228 11.229852 4.720161 11.421563 2.460729 48 H 10.349790 10.106295 6.331249 8.969493 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571463339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028496460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2711 1953. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000951 -0.000001380 -0.000001039 2 9 0.000000611 -0.000000859 0.000000811 3 9 -0.000000452 0.000000919 0.000001973 4 8 -0.000000396 0.000000627 0.000000538 5 7 0.000000256 -0.000000264 0.000001917 6 7 0.000000069 -0.000000139 -0.000001190 7 7 -0.000000074 0.000000246 0.000002132 8 7 0.000000213 -0.000000378 0.000003378 9 7 -0.000000587 0.000000665 -0.000002437 10 6 -0.000000049 0.000000132 0.000000252 11 6 0.000000005 -0.000000219 -0.000000501 12 6 0.000000344 -0.000000557 0.000000960 13 6 -0.000000241 0.000000248 0.000000892 14 6 -0.000000355 0.000000508 -0.000001044 15 6 0.000000294 -0.000000501 -0.000000868 16 6 0.000000120 -0.000000118 0.000000699 17 6 -0.000000525 0.000000968 0.000001196 18 6 0.000000358 -0.000000664 -0.000001384 19 6 0.000000176 0.000000009 0.000001458 20 6 -0.000000625 0.000001252 0.000001425 21 6 0.000000497 -0.000000688 0.000002397 22 6 0.000000747 -0.000001345 -0.000001416 23 6 -0.000000604 0.000000672 0.000001628 24 6 0.000000249 -0.000000338 -0.000001598 25 6 0.000000133 0.000000287 0.000002603 26 6 0.000000353 -0.000000771 -0.000002056 27 6 -0.000000251 0.000000292 -0.000001423 28 6 0.000000220 -0.000000528 -0.000002209 29 6 -0.000000538 0.000000599 -0.000001695 30 6 -0.000000269 0.000000169 -0.000002058 31 6 -0.000000300 0.000000518 -0.000002343 32 1 0.000000351 -0.000000530 -0.000000506 33 1 0.000000462 -0.000000637 0.000000681 34 1 0.000000761 -0.000000979 0.000000840 35 1 -0.000000617 0.000000840 -0.000001045 36 1 -0.000000491 0.000000732 -0.000000736 37 1 -0.000000272 0.000000297 -0.000001649 38 1 -0.000000418 0.000000631 0.000000987 39 1 -0.000000899 0.000001363 0.000000978 40 1 0.000000277 -0.000000359 0.000001420 41 1 -0.000001099 0.000001750 0.000001642 42 1 0.000000900 -0.000001059 0.000002271 43 1 0.000001066 -0.000001796 -0.000001679 44 1 -0.000000307 0.000000714 0.000003251 45 1 0.000000781 -0.000001256 -0.000002318 46 1 -0.000000476 0.000000622 -0.000001057 47 1 0.000000452 -0.000000804 -0.000002641 48 1 -0.000000797 0.000001112 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000045 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= -2.96D-11 DEPred=-9.12D-12 R= 3.24D+00 Trust test= 3.24D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00264 0.00363 0.00421 0.00590 Eigenvalues --- 0.00734 0.01021 0.01298 0.01462 0.01521 Eigenvalues --- 0.01816 0.01910 0.01924 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02172 Eigenvalues --- 0.02182 0.02196 0.02206 0.02212 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02417 Eigenvalues --- 0.02476 0.02511 0.02592 0.02800 0.04051 Eigenvalues --- 0.04860 0.05138 0.05219 0.05595 0.05649 Eigenvalues --- 0.05689 0.05806 0.06189 0.06665 0.06951 Eigenvalues --- 0.07863 0.08046 0.08429 0.09189 0.12668 Eigenvalues --- 0.14335 0.15178 0.15587 0.15968 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16013 0.16016 Eigenvalues --- 0.16062 0.16085 0.16268 0.16479 0.17187 Eigenvalues --- 0.17526 0.20035 0.20754 0.21890 0.22097 Eigenvalues --- 0.22637 0.22767 0.23215 0.23847 0.24033 Eigenvalues --- 0.24538 0.24722 0.24941 0.24991 0.25124 Eigenvalues --- 0.25244 0.25647 0.25881 0.26736 0.27450 Eigenvalues --- 0.28554 0.28841 0.29781 0.31602 0.32295 Eigenvalues --- 0.32783 0.33876 0.34214 0.34422 0.34446 Eigenvalues --- 0.34454 0.34603 0.34849 0.35241 0.35340 Eigenvalues --- 0.35357 0.35390 0.35466 0.35521 0.35556 Eigenvalues --- 0.35857 0.35917 0.36062 0.36080 0.36579 Eigenvalues --- 0.37386 0.41324 0.41973 0.42342 0.42814 Eigenvalues --- 0.43933 0.44876 0.45038 0.45446 0.46032 Eigenvalues --- 0.46520 0.46765 0.47175 0.47490 0.47637 Eigenvalues --- 0.49037 0.49482 0.49799 0.50845 0.52588 Eigenvalues --- 0.53026 0.53866 0.55270 0.57385 0.61116 Eigenvalues --- 0.63515 0.67582 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.47526676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37506 0.62494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 -0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 0.00000 -0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A4 1.91233 0.00000 -0.00000 0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 -0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 -0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 0.00000 -0.00000 1.89885 A34 1.89666 0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 0.00000 -0.00000 0.00000 -0.00000 1.89419 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 -0.00000 0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 0.00000 -0.00000 0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 0.00000 2.20714 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 0.00000 -0.00000 0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A55 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 -0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 0.00000 2.12234 A68 2.15662 0.00000 -0.00000 0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 0.00000 2.10801 A73 2.07301 -0.00000 -0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 0.00000 2.08962 A76 2.10199 0.00000 -0.00000 0.00000 -0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 0.00000 2.09156 A78 2.08949 -0.00000 -0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 -0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 -0.00000 0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 -0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D4 3.12568 0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 -0.00000 0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.618627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645133 2.625602 2 9 0 -3.560383 -0.997029 1.758464 3 9 0 -6.956537 -0.901355 -1.468945 4 8 0 -0.770052 0.266336 -1.211783 5 7 0 -2.127419 1.985369 0.758443 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847160 2.694288 -0.356567 8 7 0 -3.715133 3.485898 0.629595 9 7 0 8.604804 0.948088 -1.738063 10 6 0 -1.495740 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300827 12 6 0 -1.371152 0.792302 1.060042 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802827 -2.540058 -0.894125 15 6 0 0.486436 -1.413596 0.912336 16 6 0 -3.933701 -0.792079 0.472929 17 6 0 -3.419119 -0.217999 -1.772634 18 6 0 2.652042 -0.969274 1.079840 19 6 0 -5.274920 -0.960551 0.168009 20 6 0 -4.754761 -0.376489 -2.130782 21 6 0 -3.248278 2.459372 1.322254 22 6 0 2.407036 -1.242426 2.403199 23 6 0 -5.662749 -0.745292 -1.148041 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827855 3.582712 -0.387815 26 6 0 5.135989 -0.650112 1.222206 27 6 0 3.975505 -0.100872 -0.826453 28 6 0 6.337636 -0.258589 0.653767 29 6 0 5.172014 0.291834 -1.406247 30 6 0 6.360800 0.216231 -0.666400 31 6 0 7.597641 0.619466 -1.257421 32 1 0 -1.535686 -2.012695 1.063685 33 1 0 -0.318986 1.059882 1.182464 34 1 0 -1.749381 0.384426 1.996082 35 1 0 -0.130768 -2.138346 -1.653805 36 1 0 -1.793455 -2.675387 -1.336232 37 1 0 -0.427951 -3.516440 -0.576267 38 1 0 -0.979131 1.217324 -1.286371 39 1 0 -2.686997 0.064210 -2.521123 40 1 0 -5.989051 -1.246859 0.931382 41 1 0 -5.092930 -0.218760 -3.149161 42 1 0 -3.672765 2.036715 2.221842 43 1 0 3.089897 -1.218573 3.241062 44 1 0 -2.894430 4.325753 -1.170343 45 1 0 5.135244 -1.030742 2.238685 46 1 0 3.048582 -0.045154 -1.387242 47 1 0 7.260728 -0.322555 1.220859 48 1 0 5.194287 0.658954 -2.427380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998582 3.456606 6.051018 2.946067 0.000000 6 N 2.562269 5.329830 8.685254 3.058429 4.811630 7 N 5.874075 4.586317 6.346005 2.790431 1.350688 8 N 7.092963 4.625464 5.844532 4.736006 2.188384 9 N 9.346485 12.806286 15.673168 9.414334 11.067480 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370910 2.395154 3.813846 12 C 3.594502 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826810 14 C 3.952461 4.125685 6.394053 2.824504 4.996500 15 C 1.749860 4.155262 7.831394 2.985434 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249442 9.941113 4.299883 5.628185 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563871 21 C 5.881046 3.497770 5.730311 4.168016 1.341226 22 C 1.713114 6.007162 10.138359 5.043644 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616408 11.075406 5.078022 6.588548 25 C 7.018628 5.110493 6.190454 3.988963 2.087109 26 C 4.704941 8.719794 12.390908 6.453332 7.740668 27 C 4.966002 8.017138 10.980124 4.775315 6.641534 28 C 6.079131 9.986813 13.477911 7.367160 8.758051 29 C 6.285010 9.377171 12.187264 5.945302 7.799723 30 C 6.760638 10.285029 13.388224 7.151853 8.786916 31 C 8.185520 11.670909 14.634950 8.375266 10.025278 32 H 2.798284 2.369324 6.085633 3.310276 4.053127 33 H 3.249180 3.881921 7.411715 2.562341 2.075271 34 H 3.285815 2.290111 6.385462 3.356103 2.058563 35 H 4.398231 4.970758 6.939412 2.527164 5.177893 36 H 4.823027 3.939043 5.460972 3.117142 5.120727 37 H 3.893264 4.648714 7.089287 3.851014 5.910969 38 H 5.148865 4.564782 6.344408 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330215 3.841814 40 H 6.966789 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761935 5.377900 42 H 5.774122 3.070985 5.747811 4.832159 2.128911 43 H 2.450278 6.817140 11.100254 6.077169 6.606741 44 H 7.961941 6.111743 6.626653 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961369 8.002144 46 H 4.890285 7.381053 10.042020 3.835333 5.959696 47 H 6.784024 10.855431 14.481046 8.411776 9.678722 48 H 7.108609 9.844177 12.288031 6.099604 8.094210 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976988 2.255768 0.000000 9 N 7.602104 10.686500 12.799497 0.000000 10 C 3.187329 2.945738 4.381778 10.297831 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560166 2.418867 3.596525 10.362111 1.549720 13 C 4.629039 3.311612 4.122958 11.725941 1.531752 14 C 3.005537 5.364510 6.864065 10.068908 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146863 4.286420 12.850322 2.570504 17 C 5.439021 3.599683 4.424611 12.080384 2.544383 18 C 1.375573 5.977271 7.784100 6.859462 4.378855 19 C 6.829909 5.038112 4.734649 14.139404 3.860907 20 C 6.781399 4.586029 4.859891 13.430812 3.839489 21 C 6.055176 2.199263 1.323437 12.334710 3.505948 22 C 2.314529 6.419673 7.936225 7.769217 4.751673 23 C 7.359309 5.197678 4.985595 14.379802 4.327128 24 C 2.448262 6.698674 8.664246 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809746 4.038820 26 C 3.733891 7.902019 9.787754 4.832195 6.777293 27 C 2.826344 6.475889 8.609931 4.833400 5.519631 28 C 4.869045 8.759631 10.727532 3.509554 7.870322 29 C 4.210434 7.492824 9.660646 3.510672 6.812402 30 C 5.062384 8.579473 10.672148 2.592225 7.888489 31 C 6.457101 9.711884 11.821850 1.163351 9.204207 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984708 2.715735 4.210111 9.390207 2.164436 34 H 4.006462 3.298482 3.917984 11.021374 2.202750 35 H 2.762022 5.289912 7.049376 9.265171 2.817257 36 H 4.038943 5.458574 6.746758 11.018840 2.762237 37 H 3.254812 6.374603 7.828947 10.142605 3.496949 38 H 3.747765 1.949213 4.037705 9.598350 1.929526 39 H 5.196232 3.508268 4.763616 11.353378 2.707017 40 H 7.574470 5.860607 5.259350 14.997478 4.724718 41 H 7.517730 5.178750 5.468255 13.819574 4.711136 42 H 6.390446 3.226984 2.153410 12.946221 3.905678 43 H 3.358199 7.254512 8.675266 7.739529 5.764974 44 H 7.139375 2.102542 2.149113 11.998471 4.873259 45 H 4.092925 8.328573 10.065703 5.636323 7.080231 46 H 2.449507 5.703956 7.892008 5.655193 4.724455 47 H 5.836264 9.723335 11.632860 3.489454 8.857166 48 H 4.844463 7.616615 9.834352 3.491473 7.135331 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826877 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395925 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511374 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004747 6.468801 6.134983 26 C 6.153052 6.667064 8.284595 6.581815 4.721999 27 C 5.197016 5.739631 6.963624 5.365320 4.113422 28 C 7.342568 7.790689 9.377595 7.654233 5.969711 29 C 6.558456 7.010426 8.228378 6.631788 5.498997 30 C 7.519751 7.943270 9.356032 7.678967 6.297372 31 C 8.893008 9.264975 10.649476 8.982341 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648164 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560431 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339441 6.858999 8.567870 6.881367 4.849453 46 H 4.541333 5.120994 6.101641 4.615307 3.704765 47 H 8.284756 8.705063 10.370767 8.626204 6.868522 48 H 7.023324 7.435381 8.466951 6.967778 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095831 6.828482 4.139497 4.715406 22 C 6.643320 7.240933 1.373288 8.005496 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707175 1.467795 9.227314 9.083150 25 C 4.593754 4.088120 7.273504 5.190213 4.735628 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044980 7.455833 2.477827 9.343359 8.831465 28 C 10.286772 10.054021 3.777593 11.643890 11.437171 29 C 9.360568 8.614043 3.757830 10.638853 9.975594 30 C 10.406320 9.851858 4.267277 11.724804 11.227262 31 C 11.745571 11.060551 5.696125 13.047266 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821228 33 H 4.123029 4.469498 3.599308 5.447252 5.719866 34 H 2.911256 4.165833 4.695160 4.192880 5.161619 35 H 4.560453 3.809869 4.072293 5.582876 4.971213 36 H 3.376472 2.978588 5.339538 4.162211 3.832176 37 H 4.562154 4.610650 4.326327 5.529885 5.567504 38 H 3.982752 2.872306 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593899 7.095303 3.970987 5.093094 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474726 4.613429 7.991495 5.950036 5.147266 45 H 9.242327 9.483056 2.740983 10.614336 10.832012 46 H 7.264324 6.481478 2.664157 8.516891 7.845686 47 H 11.229207 11.091937 4.655977 12.595952 12.474309 48 H 9.686974 8.682655 4.627605 10.907023 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844009 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229358 7.989402 0.000000 26 C 8.942865 3.031957 11.056214 1.403336 9.161428 27 C 7.959575 3.767478 9.665124 1.403399 7.748993 28 C 9.986187 4.413396 12.144654 2.424900 9.992332 29 C 9.112863 4.950852 10.887350 2.425464 8.710051 30 C 10.065824 5.213671 12.071546 2.799734 9.789902 31 C 11.299290 6.618849 13.330884 4.228608 10.873270 32 H 4.795749 4.234698 4.850845 5.688860 5.923270 33 H 3.249441 3.771208 6.102926 4.611368 3.889071 34 H 2.646911 4.481985 5.145505 5.960043 4.132204 35 H 6.301968 4.868511 5.727059 4.860587 6.450388 36 H 5.962366 5.803520 4.328061 6.373982 6.413523 37 H 6.875243 4.699522 5.950572 5.373741 7.496200 38 H 3.673777 5.579375 5.080085 5.528070 3.133726 39 H 4.563265 7.204541 3.375758 7.307362 4.117123 40 H 4.626096 8.524116 2.163803 9.959940 5.920996 41 H 5.528895 9.387549 2.146254 9.745197 5.216012 42 H 1.080780 6.910111 4.801636 8.229439 3.148696 43 H 7.575062 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478228 5.777506 8.570708 1.081153 45 H 9.127112 2.741349 11.320249 2.164144 9.570444 46 H 7.298251 4.026473 8.742693 2.147550 6.978020 47 H 10.871459 5.079608 13.145594 3.409910 10.937022 48 H 9.411598 5.892241 11.021971 3.410703 8.778550 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131958 8.076764 7.510304 8.385451 33 H 5.716853 4.881162 6.806504 6.119020 6.982090 34 H 7.005531 6.401292 8.222841 7.712985 8.537689 35 H 6.182637 4.658035 7.120296 5.838370 6.975632 36 H 7.659278 6.337894 8.712959 7.571464 8.677672 37 H 6.512125 5.578451 7.609188 6.822861 7.747779 38 H 6.868404 5.147581 7.712168 6.221535 7.433784 39 H 8.701832 6.876634 9.572258 7.940958 9.237193 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132191 9.361911 12.046646 10.424372 11.727797 42 H 9.263501 8.506315 10.389196 9.717909 10.598515 43 H 2.930089 4.310247 4.261863 5.311688 5.293933 44 H 9.745314 8.179809 10.467789 9.021955 10.139103 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295781 3.306841 0.000000 34 H 9.899866 2.580933 1.778833 0.000000 35 H 8.215288 3.061753 4.278844 4.722918 0.000000 36 H 9.952636 2.503039 4.740266 4.524236 1.775893 37 H 9.054271 2.485512 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624587 3.483934 40 H 13.887845 4.520672 6.126479 4.665778 6.465093 41 H 12.858145 5.798298 6.571791 6.165767 5.526658 42 H 11.880064 4.722939 3.644495 2.545669 6.708018 43 H 6.628311 5.173742 4.587991 5.247684 5.931136 44 H 11.127790 6.856602 4.778549 5.183767 7.046710 45 H 4.583595 6.844425 5.935902 7.032752 6.641471 46 H 4.599187 5.558216 4.377785 5.886583 3.815858 47 H 2.672600 8.958693 7.704847 9.070990 8.136031 48 H 2.673289 8.038518 6.602113 8.237531 6.064612 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115730 4.659057 2.402309 0.000000 40 H 4.978533 6.192726 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738740 2.502602 4.302423 42 H 6.196418 7.013969 4.498290 5.230509 4.220465 43 H 6.849894 5.676922 6.556541 8.259589 9.368176 44 H 7.089120 8.242356 3.652966 4.475308 6.711775 45 H 7.968171 6.712063 7.407118 9.221829 11.202932 46 H 5.510539 4.979336 4.222144 5.847607 9.407386 47 H 9.698081 8.517414 8.749441 10.635283 13.285134 48 H 7.819014 7.243624 6.302760 7.904249 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430399 7.574252 0.000000 44 H 5.422335 4.165623 9.274277 0.000000 45 H 11.588948 9.326874 2.285494 10.236658 0.000000 46 H 8.331789 7.907980 4.774915 7.380465 4.298010 47 H 13.104225 11.229844 4.720159 11.421552 2.460728 48 H 10.349791 10.106339 6.331256 8.969554 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570237455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027270480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3022 2447. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3130 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000855 -0.000001405 -0.000001105 2 9 0.000000593 -0.000000846 0.000000717 3 9 -0.000000507 0.000000916 0.000001966 4 8 -0.000000406 0.000000631 0.000000419 5 7 0.000000438 -0.000000402 0.000001720 6 7 0.000000103 -0.000000187 -0.000001030 7 7 -0.000000102 0.000000214 0.000002111 8 7 0.000000316 -0.000000163 0.000003031 9 7 -0.000000563 0.000000695 -0.000002458 10 6 -0.000000009 0.000000082 0.000000458 11 6 0.000000103 -0.000000145 -0.000000479 12 6 0.000000379 -0.000000511 0.000000905 13 6 -0.000000120 0.000000302 0.000000828 14 6 -0.000000356 0.000000467 -0.000001020 15 6 0.000000263 -0.000000503 -0.000000888 16 6 0.000000151 -0.000000184 0.000001060 17 6 -0.000000646 0.000000994 0.000001039 18 6 0.000000390 -0.000000631 -0.000001405 19 6 0.000000018 0.000000023 0.000001325 20 6 -0.000000759 0.000001201 0.000001487 21 6 0.000000519 -0.000000632 0.000002431 22 6 0.000000835 -0.000001308 -0.000001508 23 6 -0.000000384 0.000000726 0.000001563 24 6 0.000000125 -0.000000370 -0.000001643 25 6 -0.000000061 0.000000224 0.000002918 26 6 0.000000391 -0.000000774 -0.000002116 27 6 -0.000000277 0.000000313 -0.000001357 28 6 0.000000245 -0.000000525 -0.000002261 29 6 -0.000000532 0.000000606 -0.000001630 30 6 -0.000000247 0.000000170 -0.000002031 31 6 -0.000000347 0.000000482 -0.000002311 32 1 0.000000327 -0.000000533 -0.000000497 33 1 0.000000435 -0.000000629 0.000000686 34 1 0.000000707 -0.000001020 0.000000834 35 1 -0.000000608 0.000000852 -0.000001050 36 1 -0.000000523 0.000000724 -0.000000754 37 1 -0.000000272 0.000000296 -0.000001660 38 1 -0.000000406 0.000000686 0.000001000 39 1 -0.000000851 0.000001363 0.000000985 40 1 0.000000303 -0.000000359 0.000001450 41 1 -0.000001076 0.000001744 0.000001683 42 1 0.000000802 -0.000001108 0.000002410 43 1 0.000001103 -0.000001777 -0.000001675 44 1 -0.000000292 0.000000653 0.000003290 45 1 0.000000768 -0.000001316 -0.000002288 46 1 -0.000000459 0.000000650 -0.000001050 47 1 0.000000433 -0.000000829 -0.000002666 48 1 -0.000000803 0.000001146 -0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= 3.14D-11 DEPred=-1.62D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00300 0.00355 0.00386 0.00593 Eigenvalues --- 0.00735 0.01003 0.01189 0.01452 0.01520 Eigenvalues --- 0.01819 0.01910 0.01919 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02171 Eigenvalues --- 0.02181 0.02196 0.02205 0.02212 0.02222 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02415 Eigenvalues --- 0.02456 0.02510 0.02591 0.02800 0.04045 Eigenvalues --- 0.04857 0.05126 0.05217 0.05586 0.05648 Eigenvalues --- 0.05690 0.05809 0.06146 0.06649 0.06975 Eigenvalues --- 0.07831 0.08013 0.08429 0.09186 0.12658 Eigenvalues --- 0.14157 0.15089 0.15557 0.15968 0.15998 Eigenvalues --- 0.16000 0.16006 0.16006 0.16013 0.16017 Eigenvalues --- 0.16066 0.16080 0.16252 0.16475 0.17159 Eigenvalues --- 0.17484 0.20025 0.20761 0.21587 0.22085 Eigenvalues --- 0.22571 0.22758 0.23209 0.23836 0.24031 Eigenvalues --- 0.24530 0.24725 0.24939 0.24990 0.25111 Eigenvalues --- 0.25246 0.25644 0.25878 0.26692 0.27462 Eigenvalues --- 0.28549 0.28792 0.29776 0.31610 0.32269 Eigenvalues --- 0.32760 0.33828 0.34237 0.34434 0.34452 Eigenvalues --- 0.34481 0.34600 0.34850 0.35270 0.35338 Eigenvalues --- 0.35363 0.35381 0.35465 0.35528 0.35554 Eigenvalues --- 0.35871 0.35933 0.36057 0.36081 0.36651 Eigenvalues --- 0.37406 0.41269 0.41946 0.42338 0.42803 Eigenvalues --- 0.43824 0.44762 0.44936 0.45449 0.46025 Eigenvalues --- 0.46519 0.46629 0.47067 0.47490 0.47647 Eigenvalues --- 0.49048 0.49490 0.49782 0.50685 0.52618 Eigenvalues --- 0.52964 0.53857 0.55230 0.57369 0.60998 Eigenvalues --- 0.63408 0.67580 1.26689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.86218322D-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= 1.82913842D-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 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 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2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 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1.20887 D48 -3.05210 0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07975 0.00000 0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 0.00000 0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95029 -0.00000 0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04022 -0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88207 0.00000 0.00000 0.00001 0.00001 1.88207 D64 -1.24614 0.00000 0.00000 0.00001 0.00001 -1.24613 D65 -2.23631 0.00000 0.00000 0.00001 0.00001 -2.23631 D66 0.91867 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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 0.000021 0.000004 NO Predicted change in Energy=-4.894415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645138 2.625604 2 9 0 -3.560381 -0.997022 1.758468 3 9 0 -6.956541 -0.901355 -1.468935 4 8 0 -0.770053 0.266324 -1.211789 5 7 0 -2.127412 1.985370 0.758430 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847152 2.694283 -0.356584 8 7 0 -3.715121 3.485905 0.629578 9 7 0 8.604798 0.948110 -1.738054 10 6 0 -1.495739 -0.219746 -0.106955 11 6 0 -0.874992 -1.587789 0.300830 12 6 0 -1.371148 0.792303 1.060034 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802830 -2.540067 -0.894117 15 6 0 0.486434 -1.413599 0.912339 16 6 0 -3.933701 -0.792077 0.472934 17 6 0 -3.419122 -0.218007 -1.772633 18 6 0 2.652041 -0.969277 1.079841 19 6 0 -5.274921 -0.960548 0.168017 20 6 0 -4.754765 -0.376496 -2.130778 21 6 0 -3.248268 2.459381 1.322241 22 6 0 2.407036 -1.242431 2.403200 23 6 0 -5.662751 -0.745293 -1.148034 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827844 3.582711 -0.387835 26 6 0 5.135992 -0.650146 1.222195 27 6 0 3.975496 -0.100834 -0.826438 28 6 0 6.337638 -0.258617 0.653759 29 6 0 5.172005 0.291878 -1.406230 30 6 0 6.360795 0.216241 -0.666394 31 6 0 7.597636 0.619483 -1.257414 32 1 0 -1.535687 -2.012694 1.063690 33 1 0 -0.318981 1.059881 1.182455 34 1 0 -1.749378 0.384432 1.996076 35 1 0 -0.130770 -2.138359 -1.653799 36 1 0 -1.793458 -2.675396 -1.336224 37 1 0 -0.427955 -3.516449 -0.576256 38 1 0 -0.979129 1.217313 -1.286381 39 1 0 -2.687001 0.064197 -2.521124 40 1 0 -5.989051 -1.246851 0.931392 41 1 0 -5.092935 -0.218771 -3.149156 42 1 0 -3.672754 2.036730 2.221832 43 1 0 3.089898 -1.218576 3.241062 44 1 0 -2.894418 4.325747 -1.170366 45 1 0 5.135251 -1.030808 2.238663 46 1 0 3.048569 -0.045091 -1.387218 47 1 0 7.260735 -0.322610 1.220841 48 1 0 5.194273 0.659028 -2.427352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998589 3.456608 6.051018 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811624 7 N 5.874081 4.586320 6.346006 2.790430 1.350688 8 N 7.092970 4.625470 5.844537 4.736006 2.188384 9 N 9.346484 12.806279 15.673168 9.414330 11.067460 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594508 2.912427 6.360878 2.408143 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125686 6.394056 2.824504 4.996500 15 C 1.749860 4.155260 7.831394 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249439 9.941112 4.299885 5.628181 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563871 21 C 5.881053 3.497775 5.730314 4.168016 1.341226 22 C 1.713114 6.007160 10.138359 5.043648 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616404 11.075405 5.078022 6.588539 25 C 7.018634 5.110497 6.190458 3.988962 2.087109 26 C 4.704941 8.719794 12.390910 6.453338 7.740676 27 C 4.966001 8.017128 10.980122 4.775305 6.641502 28 C 6.079131 9.986811 13.477913 7.367164 8.758054 29 C 6.285008 9.377161 12.187262 5.945293 7.799690 30 C 6.760637 10.285023 13.388224 7.151850 8.786900 31 C 8.185519 11.670903 14.634950 8.375263 10.025260 32 H 2.798283 2.369323 6.085632 3.310276 4.053128 33 H 3.249187 3.881921 7.411714 2.562343 2.075271 34 H 3.285822 2.290110 6.385460 3.356103 2.058563 35 H 4.398229 4.970759 6.939416 2.527164 5.177893 36 H 4.823025 3.939045 5.460976 3.117140 5.120727 37 H 3.893259 4.648713 7.089289 3.851014 5.910969 38 H 5.148870 4.564783 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502041 2.330215 3.841813 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342801 5.199921 2.600402 4.761934 5.377899 42 H 5.774129 3.070991 5.747814 4.832160 2.128912 43 H 2.450279 6.817138 11.100254 6.077173 6.606744 44 H 7.961947 6.111747 6.626657 4.581872 3.128245 45 H 4.438191 8.708946 12.648101 6.961378 8.002168 46 H 4.890284 7.381039 10.042016 3.835314 5.959645 47 H 6.784024 10.855432 14.481048 8.411782 9.678735 48 H 7.108607 9.844164 12.288029 6.099590 8.094163 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602105 10.686479 12.799472 0.000000 10 C 3.187326 2.945738 4.381779 10.297826 0.000000 11 C 2.482803 4.439980 5.823811 10.022687 1.556649 12 C 3.560160 2.418867 3.596525 10.362098 1.549720 13 C 4.629037 3.311613 4.122962 11.725938 1.531752 14 C 3.005539 5.364510 6.864067 10.068916 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498528 4.146864 4.286425 12.850318 2.570504 17 C 5.439021 3.599683 4.424613 12.080384 2.544383 18 C 1.375573 5.977268 7.784095 6.859462 4.378854 19 C 6.829907 5.038113 4.734655 14.139401 3.860908 20 C 6.781399 4.586029 4.859894 13.430813 3.839489 21 C 6.055170 2.199263 1.323437 12.334687 3.505950 22 C 2.314530 6.419676 7.936227 7.769215 4.751675 23 C 7.359309 5.197679 4.985600 14.379802 4.327128 24 C 2.448262 6.698665 8.664236 5.391958 5.478787 25 C 6.425590 1.323645 1.353426 11.809721 4.038821 26 C 3.733888 7.902028 9.787763 4.832195 6.777296 27 C 2.826347 6.475853 8.609894 4.833400 5.519621 28 C 4.869044 8.759635 10.727534 3.509554 7.870324 29 C 4.210436 7.492788 9.660607 3.510671 6.812392 30 C 5.062384 8.579457 10.672129 2.592225 7.888485 31 C 6.457101 9.711865 11.821826 1.163351 9.204202 32 H 3.327824 4.926441 5.930681 10.929116 2.141651 33 H 2.984700 2.715735 4.210110 9.390191 2.164436 34 H 4.006457 3.298482 3.917984 11.021362 2.202750 35 H 2.762024 5.289911 7.049378 9.265179 2.817257 36 H 4.038945 5.458574 6.746762 11.018847 2.762237 37 H 3.254817 6.374603 7.828949 10.142618 3.496949 38 H 3.747762 1.949212 4.037704 9.598341 1.929526 39 H 5.196233 3.508266 4.763617 11.353379 2.707017 40 H 7.574468 5.860609 5.259356 14.997474 4.724718 41 H 7.517731 5.178750 5.468257 13.819577 4.711137 42 H 6.390441 3.226984 2.153410 12.946199 3.905680 43 H 3.358199 7.254515 8.675268 7.739525 5.764976 44 H 7.139369 2.102542 2.149113 11.998444 4.873259 45 H 4.092920 8.328598 10.065730 5.636324 7.080238 46 H 2.449513 5.703899 7.891951 5.655193 4.724438 47 H 5.836262 9.723349 11.632875 3.489455 8.857170 48 H 4.844467 7.616562 9.834295 3.491472 7.135317 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391994 5.858031 4.277853 2.217055 19 C 4.446396 4.371226 2.449705 4.860309 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801594 2.524179 3.399578 5.990567 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511368 6.978103 5.317747 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134982 26 C 6.153049 6.667070 8.284597 6.581807 4.721997 27 C 5.197019 5.739606 6.963617 5.365337 4.113423 28 C 7.342567 7.790692 9.377596 7.654229 5.969709 29 C 6.558458 7.010402 8.228372 6.631804 5.498999 30 C 7.519752 7.943258 9.356029 7.678973 6.297372 31 C 8.893009 9.264962 10.649473 8.982348 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863490 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728799 39 H 3.738430 3.884109 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003765 42 H 4.965366 2.862825 3.707341 6.236399 5.560432 43 H 4.949912 5.357373 7.149927 5.830898 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979106 45 H 6.339435 6.859017 8.567874 6.881350 4.849449 46 H 4.541339 5.120954 6.101630 4.615336 3.704769 47 H 8.284754 8.705072 10.370770 8.626195 6.868520 48 H 7.023329 7.435347 8.466941 6.967802 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429740 4.095833 6.828477 4.139501 4.715408 22 C 6.643319 7.240935 1.373287 8.005496 8.520457 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875237 7.707175 1.467794 9.227312 9.083151 25 C 4.593757 4.088121 7.273500 5.190217 4.735630 26 C 9.101696 9.074454 2.508410 10.468751 10.447219 27 C 8.044973 7.455830 2.477827 9.343354 8.831464 28 C 10.286772 10.054023 3.777593 11.643890 11.437173 29 C 9.360560 8.614040 3.757829 10.638847 9.975593 30 C 10.406317 9.851859 4.267277 11.724801 11.227263 31 C 11.745567 11.060551 5.696124 13.047263 12.423226 32 H 2.754881 3.848761 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599303 5.447252 5.719866 34 H 2.911254 4.165831 4.695157 4.192878 5.161617 35 H 4.560455 3.809873 4.072294 5.582879 4.971217 36 H 3.376475 2.978589 5.339539 4.162214 3.832178 37 H 4.562154 4.610652 4.326328 5.529886 5.567506 38 H 3.982753 2.872307 4.854439 5.031120 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335999 4.593901 7.095299 3.970991 5.093096 43 H 7.561440 8.276812 2.219176 8.915177 9.544867 44 H 5.474730 4.613431 7.991491 5.950040 5.147269 45 H 9.242330 9.483060 2.740982 10.614338 10.832014 46 H 7.264313 6.481471 2.664157 8.516883 7.845682 47 H 11.229209 11.091941 4.655976 12.595954 12.474313 48 H 9.686964 8.682651 4.627605 10.907015 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711892 8.830622 0.000000 24 C 7.843999 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229361 7.989392 0.000000 26 C 8.942873 3.031959 11.056215 1.403336 9.161438 27 C 7.959541 3.767475 9.665121 1.403399 7.748955 28 C 9.986189 4.413396 12.144655 2.424900 9.992336 29 C 9.112827 4.950850 10.887347 2.425464 8.710011 30 C 10.065806 5.213669 12.071545 2.799734 9.789882 31 C 11.299269 6.618848 13.330883 4.228608 10.873248 32 H 4.795752 4.234697 4.850844 5.688860 5.923272 33 H 3.249440 3.771210 6.102926 4.611360 3.889071 34 H 2.646911 4.481987 5.145503 5.960037 4.132204 35 H 6.301970 4.868509 5.727063 4.860589 6.450388 36 H 5.962369 5.803519 4.328064 6.373984 6.413524 37 H 6.875245 4.699520 5.950573 5.373746 7.496201 38 H 3.673776 5.579378 5.080086 5.528067 3.133726 39 H 4.563265 7.204544 3.375758 7.307363 4.117123 40 H 4.626101 8.524114 2.163803 9.959937 5.921001 41 H 5.528897 9.387551 2.146254 9.745199 5.216014 42 H 1.080780 6.910112 4.801639 8.229430 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440433 44 H 3.133947 8.478231 5.777510 8.570699 1.081153 45 H 9.127137 2.741352 11.320251 2.164144 9.570471 46 H 7.298199 4.026469 8.742688 2.147550 6.977961 47 H 10.871471 5.079609 13.145597 3.409910 10.937037 48 H 9.411548 5.892238 11.021967 3.410703 8.778492 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510306 8.385451 33 H 5.716861 4.881131 6.806507 6.118991 6.982076 34 H 7.005538 6.401270 8.222843 7.712963 8.537678 35 H 6.182629 4.658053 7.120292 5.838387 6.975639 36 H 7.659271 6.337909 8.712954 7.571479 8.677678 37 H 6.512114 5.578477 7.609182 6.822886 7.747789 38 H 6.868411 5.147560 7.712172 6.221515 7.433776 39 H 8.701835 6.876632 9.572262 7.940957 9.237194 40 H 11.144829 10.183100 12.369355 11.506578 12.538432 41 H 11.132194 9.361911 12.046649 10.424373 11.727800 42 H 9.263508 8.506284 10.389198 9.717876 10.598498 43 H 2.930091 4.310242 4.261863 5.311682 5.293929 44 H 9.745324 8.179769 10.467793 9.021913 10.139083 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295766 3.306841 0.000000 34 H 9.899854 2.580934 1.778833 0.000000 35 H 8.215295 3.061753 4.278843 4.722918 0.000000 36 H 9.952642 2.503040 4.740265 4.524236 1.775893 37 H 9.054282 2.485512 4.903848 4.855916 1.774415 38 H 8.597625 4.033056 2.560416 3.472967 3.480696 39 H 10.376852 4.299988 4.507261 4.624585 3.483938 40 H 13.887841 4.520671 6.126478 4.665776 6.465095 41 H 12.858148 5.798297 6.571791 6.165764 5.526662 42 H 11.880044 4.722943 3.644494 2.545670 6.708020 43 H 6.628307 5.173742 4.587994 5.247686 5.931135 44 H 11.127766 6.856603 4.778548 5.183767 7.046710 45 H 4.583596 6.844419 5.935924 7.032770 6.641453 46 H 4.599187 5.558221 4.377736 5.886549 3.815892 47 H 2.672600 8.958690 7.704859 9.070999 8.136021 48 H 2.673289 8.038523 6.602073 8.237501 6.064639 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115730 4.659058 2.402309 0.000000 40 H 4.978536 6.192726 6.007490 4.954014 0.000000 41 H 4.495362 6.265503 4.738741 2.502602 4.302423 42 H 6.196422 7.013973 4.498291 5.230510 4.220470 43 H 6.849893 5.676920 6.556545 8.259592 9.368174 44 H 7.089120 8.242357 3.652965 4.475308 6.711780 45 H 7.968155 6.712037 7.407133 9.221834 11.202933 46 H 5.510566 4.979378 4.222107 5.847602 9.407378 47 H 9.698071 8.517401 8.749450 10.635288 13.285135 48 H 7.819037 7.243660 6.302730 7.904245 11.831326 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422337 4.165623 9.274279 0.000000 45 H 11.588951 9.326898 2.285504 10.236686 0.000000 46 H 8.331788 7.907933 4.774908 7.380403 4.298010 47 H 13.104229 11.229855 4.720162 11.421568 2.460729 48 H 10.349792 10.106293 6.331249 8.969491 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571337912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028370990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2815 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000913 -0.000001382 -0.000001056 2 9 0.000000618 -0.000000853 0.000000792 3 9 -0.000000450 0.000000921 0.000001974 4 8 -0.000000394 0.000000609 0.000000514 5 7 0.000000367 -0.000000353 0.000001932 6 7 0.000000033 -0.000000159 -0.000001115 7 7 -0.000000089 0.000000256 0.000002057 8 7 0.000000352 -0.000000343 0.000003241 9 7 -0.000000589 0.000000670 -0.000002443 10 6 -0.000000035 0.000000103 0.000000304 11 6 0.000000060 -0.000000181 -0.000000500 12 6 0.000000370 -0.000000595 0.000000936 13 6 -0.000000173 0.000000282 0.000000893 14 6 -0.000000355 0.000000509 -0.000001024 15 6 0.000000331 -0.000000511 -0.000000907 16 6 0.000000113 -0.000000147 0.000000839 17 6 -0.000000584 0.000000974 0.000001108 18 6 0.000000361 -0.000000649 -0.000001403 19 6 0.000000098 0.000000018 0.000001370 20 6 -0.000000691 0.000001229 0.000001456 21 6 0.000000398 -0.000000588 0.000002357 22 6 0.000000774 -0.000001351 -0.000001441 23 6 -0.000000523 0.000000691 0.000001623 24 6 0.000000195 -0.000000349 -0.000001620 25 6 -0.000000016 0.000000302 0.000002749 26 6 0.000000405 -0.000000763 -0.000002083 27 6 -0.000000239 0.000000309 -0.000001418 28 6 0.000000227 -0.000000493 -0.000002320 29 6 -0.000000464 0.000000593 -0.000001636 30 6 -0.000000231 0.000000175 -0.000002053 31 6 -0.000000399 0.000000483 -0.000002282 32 1 0.000000330 -0.000000532 -0.000000492 33 1 0.000000469 -0.000000627 0.000000679 34 1 0.000000732 -0.000000993 0.000000850 35 1 -0.000000617 0.000000845 -0.000001042 36 1 -0.000000513 0.000000726 -0.000000749 37 1 -0.000000270 0.000000293 -0.000001657 38 1 -0.000000427 0.000000664 0.000000991 39 1 -0.000000873 0.000001368 0.000000972 40 1 0.000000294 -0.000000356 0.000001430 41 1 -0.000001083 0.000001749 0.000001660 42 1 0.000000882 -0.000001090 0.000002317 43 1 0.000001081 -0.000001788 -0.000001663 44 1 -0.000000296 0.000000679 0.000003278 45 1 0.000000774 -0.000001280 -0.000002289 46 1 -0.000000483 0.000000631 -0.000001059 47 1 0.000000425 -0.000000816 -0.000002646 48 1 -0.000000808 0.000001119 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000024 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= 2.68D-11 DEPred=-4.89D-12 R=-5.48D+00 Trust test=-5.48D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00148 0.00275 0.00366 0.00419 0.00593 Eigenvalues --- 0.00734 0.01018 0.01313 0.01463 0.01520 Eigenvalues --- 0.01817 0.01910 0.01921 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02159 0.02166 0.02172 Eigenvalues --- 0.02182 0.02196 0.02205 0.02212 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02417 Eigenvalues --- 0.02477 0.02511 0.02595 0.02799 0.04048 Eigenvalues --- 0.04860 0.05128 0.05223 0.05605 0.05648 Eigenvalues --- 0.05690 0.05811 0.06166 0.06633 0.06981 Eigenvalues --- 0.07859 0.08036 0.08431 0.09193 0.12655 Eigenvalues --- 0.14296 0.15171 0.15610 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16007 0.16014 0.16017 Eigenvalues --- 0.16063 0.16082 0.16268 0.16480 0.17183 Eigenvalues --- 0.17513 0.20028 0.20797 0.21886 0.22094 Eigenvalues --- 0.22638 0.22764 0.23214 0.23876 0.24037 Eigenvalues --- 0.24532 0.24724 0.24940 0.24990 0.25119 Eigenvalues --- 0.25245 0.25647 0.25878 0.26700 0.27485 Eigenvalues --- 0.28553 0.28843 0.29780 0.31610 0.32301 Eigenvalues --- 0.32789 0.33868 0.34239 0.34438 0.34452 Eigenvalues --- 0.34474 0.34603 0.34853 0.35261 0.35340 Eigenvalues --- 0.35360 0.35393 0.35466 0.35527 0.35556 Eigenvalues --- 0.35864 0.35926 0.36059 0.36080 0.36641 Eigenvalues --- 0.37409 0.41283 0.41930 0.42342 0.42816 Eigenvalues --- 0.43884 0.44868 0.45099 0.45467 0.46051 Eigenvalues --- 0.46523 0.46756 0.47130 0.47489 0.47639 Eigenvalues --- 0.49041 0.49489 0.49794 0.50806 0.52594 Eigenvalues --- 0.52995 0.53870 0.55244 0.57368 0.61060 Eigenvalues --- 0.63500 0.67580 1.26741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.52586869D-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= 1.47740969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 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2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 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0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.901533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645128 2.625601 2 9 0 -3.560385 -0.997029 1.758462 3 9 0 -6.956534 -0.901356 -1.468953 4 8 0 -0.770051 0.266344 -1.211777 5 7 0 -2.127423 1.985369 0.758453 6 7 0 1.553467 -1.072886 0.258502 7 7 0 -1.847164 2.694293 -0.356554 8 7 0 -3.715147 3.485887 0.629602 9 7 0 8.604809 0.948072 -1.738069 10 6 0 -1.495739 -0.219738 -0.106950 11 6 0 -0.874990 -1.587782 0.300826 12 6 0 -1.371153 0.792302 1.060048 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802825 -2.540050 -0.894129 15 6 0 0.486437 -1.413594 0.912335 16 6 0 -3.933701 -0.792078 0.472927 17 6 0 -3.419116 -0.217994 -1.772635 18 6 0 2.652043 -0.969272 1.079839 19 6 0 -5.274919 -0.960552 0.168004 20 6 0 -4.754757 -0.376485 -2.130785 21 6 0 -3.248289 2.459362 1.322260 22 6 0 2.407036 -1.242422 2.403198 23 6 0 -5.662746 -0.745291 -1.148046 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827865 3.582711 -0.387804 26 6 0 5.135988 -0.650094 1.222211 27 6 0 3.975510 -0.100894 -0.826462 28 6 0 6.337636 -0.258575 0.653771 29 6 0 5.172020 0.291808 -1.406258 30 6 0 6.360803 0.216222 -0.666404 31 6 0 7.597645 0.619453 -1.257427 32 1 0 -1.535684 -2.012694 1.063682 33 1 0 -0.318988 1.059884 1.182469 34 1 0 -1.749380 0.384423 1.996088 35 1 0 -0.130766 -2.138336 -1.653808 36 1 0 -1.793453 -2.675379 -1.336237 37 1 0 -0.427948 -3.516434 -0.576275 38 1 0 -0.979133 1.217332 -1.286364 39 1 0 -2.686993 0.064217 -2.521122 40 1 0 -5.989052 -1.246861 0.931375 41 1 0 -5.092924 -0.218756 -3.149164 42 1 0 -3.672776 2.036699 2.221844 43 1 0 3.089896 -1.218570 3.241062 44 1 0 -2.894442 4.325754 -1.170329 45 1 0 5.135240 -1.030705 2.238698 46 1 0 3.048589 -0.045190 -1.387255 47 1 0 7.260726 -0.322526 1.220868 48 1 0 5.194296 0.658910 -2.427397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550892 4.266661 6.300971 0.000000 5 N 4.998576 3.456602 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811634 7 N 5.874070 4.586314 6.346005 2.790433 1.350688 8 N 7.092959 4.625452 5.844520 4.736003 2.188384 9 N 9.346486 12.806291 15.673168 9.414336 11.067493 10 C 3.817423 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370909 2.395154 3.813846 12 C 3.594497 2.912425 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423248 2.826810 14 C 3.952463 4.125687 6.394050 2.824504 4.996500 15 C 1.749860 4.155264 7.831394 2.985432 4.290558 16 C 5.230960 1.354241 3.594490 3.737267 3.325414 17 C 6.230558 3.618770 3.615595 2.750762 3.595787 18 C 2.537308 6.249445 9.941112 4.299882 5.628188 19 C 6.549094 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563873 21 C 5.881042 3.497758 5.730303 4.168013 1.341226 22 C 1.713114 6.007164 10.138359 5.043640 5.803890 23 C 7.500753 3.595982 1.342097 4.996592 4.856928 24 C 3.976588 7.616411 11.075405 5.078022 6.588553 25 C 7.018623 5.110485 6.190448 3.988962 2.087109 26 C 4.704941 8.719795 12.390907 6.453329 7.740664 27 C 4.966003 8.017144 10.980124 4.775320 6.641554 28 C 6.079132 9.986815 13.477910 7.367158 8.758051 29 C 6.285011 9.377177 12.187263 5.945308 7.799743 30 C 6.760639 10.285034 13.388223 7.151854 8.786926 31 C 8.185521 11.670914 14.634949 8.375268 10.025291 32 H 2.798285 2.369327 6.085632 3.310276 4.053126 33 H 3.249175 3.881922 7.411715 2.562339 2.075271 34 H 3.285809 2.290112 6.385467 3.356103 2.058564 35 H 4.398233 4.970760 6.939409 2.527165 5.177894 36 H 4.823029 3.939044 5.460968 3.117142 5.120726 37 H 3.893268 4.648716 7.089284 3.851014 5.910969 38 H 5.148861 4.564780 6.344407 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330216 3.841817 40 H 6.966791 2.577773 2.610933 5.841307 5.038789 41 H 8.342798 5.199921 2.600403 4.761935 5.377902 42 H 5.774117 3.070970 5.747801 4.832155 2.128911 43 H 2.450278 6.817142 11.100253 6.077165 6.606738 44 H 7.961936 6.111736 6.626646 4.581873 3.128245 45 H 4.438191 8.708942 12.648099 6.961363 8.002131 46 H 4.890286 7.381062 10.042020 3.835343 5.959726 47 H 6.784024 10.855432 14.481044 8.411772 9.678716 48 H 7.108610 9.844185 12.288031 6.099613 8.094239 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976992 2.255767 0.000000 9 N 7.602104 10.686515 12.799519 0.000000 10 C 3.187330 2.945739 4.381773 10.297835 0.000000 11 C 2.482803 4.439982 5.823805 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362120 1.549720 13 C 4.629039 3.311613 4.122950 11.725943 1.531752 14 C 3.005535 5.364511 6.864059 10.068903 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146861 4.286408 12.850325 2.570504 17 C 5.439019 3.599686 4.424603 12.080383 2.544383 18 C 1.375573 5.977274 7.784104 6.859463 4.378855 19 C 6.829910 5.038111 4.734636 14.139406 3.860907 20 C 6.781397 4.586030 4.859881 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334728 3.505944 22 C 2.314529 6.419671 7.936226 7.769218 4.751672 23 C 7.359309 5.197679 4.985583 14.379803 4.327128 24 C 2.448262 6.698680 8.664255 5.391958 5.478791 25 C 6.425601 1.323645 1.353426 11.809765 4.038818 26 C 3.733892 7.902015 9.787754 4.832195 6.777292 27 C 2.826342 6.475911 8.609956 4.833400 5.519637 28 C 4.869046 8.759631 10.727536 3.509554 7.870322 29 C 4.210433 7.492847 9.660674 3.510672 6.812408 30 C 5.062384 8.579485 10.672165 2.592225 7.888492 31 C 6.457100 9.711897 11.821870 1.163351 9.204210 32 H 3.327824 4.926441 5.930673 10.929114 2.141651 33 H 2.984712 2.715733 4.210113 9.390217 2.164435 34 H 4.006464 3.298482 3.917985 11.021381 2.202751 35 H 2.762020 5.289914 7.049371 9.265165 2.817257 36 H 4.038941 5.458575 6.746750 11.018834 2.762237 37 H 3.254809 6.374604 7.828941 10.142597 3.496949 38 H 3.747768 1.949215 4.037703 9.598358 1.929525 39 H 5.196230 3.508272 4.763611 11.353377 2.707017 40 H 7.574471 5.860605 5.259336 14.997481 4.724718 41 H 7.517728 5.178753 5.468247 13.819572 4.711136 42 H 6.390449 3.226984 2.153410 12.946239 3.905672 43 H 3.358200 7.254509 8.675267 7.739531 5.764972 44 H 7.139380 2.102542 2.149113 11.998492 4.873257 45 H 4.092928 8.328560 10.065692 5.636322 7.080228 46 H 2.449503 5.703991 7.892044 5.655194 4.724465 47 H 5.836265 9.723328 11.632859 3.489454 8.857164 48 H 4.844461 7.616648 9.834390 3.491473 7.135339 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485196 17 C 3.556422 3.638536 1.395847 3.606757 4.887930 18 C 3.664612 4.391998 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736303 4.795441 2.440053 4.672055 6.148682 21 C 4.801588 2.524179 3.399568 5.990559 5.395924 22 C 3.912919 4.496540 6.151304 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519528 24 C 4.923101 5.511379 6.978105 5.317742 3.577391 25 C 5.569733 3.464775 4.004742 6.468798 6.134983 26 C 6.153053 6.667060 8.284593 6.581819 4.722000 27 C 5.197015 5.739646 6.963628 5.365310 4.113421 28 C 7.342569 7.790689 9.377594 7.654234 5.969711 29 C 6.558454 7.010441 8.228382 6.631777 5.498996 30 C 7.519751 7.943277 9.356033 7.678962 6.297372 31 C 8.893007 9.264983 10.649477 8.982335 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863495 4.219226 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884111 2.130352 3.602694 4.903388 40 H 5.164054 5.049726 3.426894 5.648164 6.477663 41 H 5.618508 5.708878 3.426470 5.373876 7.003762 42 H 4.965358 2.862823 3.707330 6.236388 5.560430 43 H 4.949912 5.357368 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797088 7.182646 6.979107 45 H 6.339444 6.858989 8.567867 6.881377 4.849455 46 H 4.541330 5.121017 6.101647 4.615289 3.704763 47 H 8.284758 8.705058 10.370765 8.626209 6.868523 48 H 7.023322 7.435401 8.466956 6.967763 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429726 4.095826 6.828486 4.139486 4.715400 22 C 6.643320 7.240931 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707173 1.467795 9.227315 9.083149 25 C 4.593746 4.088116 7.273508 5.190205 4.735624 26 C 9.101695 9.074449 2.508411 10.468750 10.447214 27 C 8.044984 7.455833 2.477827 9.343362 8.831465 28 C 10.286773 10.054019 3.777594 11.643890 11.437169 29 C 9.360572 8.614044 3.757830 10.638856 9.975593 30 C 10.406323 9.851858 4.267278 11.724805 11.227261 31 C 11.745573 11.060551 5.696125 13.047267 12.423224 32 H 2.754883 3.848760 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599310 5.447253 5.719866 34 H 2.911260 4.165837 4.695160 4.192884 5.161623 35 H 4.560453 3.809866 4.072292 5.582874 4.971209 36 H 3.376471 2.978584 5.339537 4.162209 3.832172 37 H 4.562154 4.610647 4.326326 5.529884 5.567500 38 H 3.982751 2.872305 4.854441 5.031117 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335981 4.593892 7.095307 3.970974 5.093086 43 H 7.561441 8.276808 2.219177 8.915178 9.544864 44 H 5.474719 4.613426 7.991499 5.950028 5.147261 45 H 9.242326 9.483053 2.740984 10.614336 10.832010 46 H 7.264330 6.481480 2.664157 8.516895 7.845687 47 H 11.229207 11.091934 4.655977 12.595951 12.474306 48 H 9.686980 8.682657 4.627605 10.907027 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844017 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229352 7.989410 0.000000 26 C 8.942864 3.031957 11.056213 1.403336 9.161426 27 C 7.959597 3.767479 9.665126 1.403399 7.749018 28 C 9.986190 4.413396 12.144653 2.424900 9.992334 29 C 9.112886 4.950854 10.887351 2.425464 8.710077 30 C 10.065838 5.213672 12.071546 2.799734 9.789917 31 C 11.299307 6.618850 13.330884 4.228608 10.873288 32 H 4.795745 4.234698 4.850845 5.688860 5.923268 33 H 3.249444 3.771207 6.102927 4.611373 3.889071 34 H 2.646912 4.481982 5.145510 5.960045 4.132204 35 H 6.301964 4.868511 5.727056 4.860584 6.450386 36 H 5.962358 5.803520 4.328058 6.373980 6.413518 37 H 6.875238 4.699524 5.950569 5.373738 7.496197 38 H 3.673775 5.579372 5.080084 5.528073 3.133726 39 H 4.563262 7.204538 3.375758 7.307360 4.117122 40 H 4.626085 8.524117 2.163803 9.959942 5.920988 41 H 5.528890 9.387546 2.146254 9.745195 5.216009 42 H 1.080780 6.910111 4.801626 8.229447 3.148697 43 H 7.575063 1.081149 9.802908 2.946122 8.440430 44 H 3.133947 8.478228 5.777499 8.570717 1.081153 45 H 9.127102 2.741347 11.320248 2.164144 9.570431 46 H 7.298282 4.026474 8.742695 2.147549 6.978057 47 H 10.871456 5.079608 13.145593 3.409910 10.937018 48 H 9.411630 5.892243 11.021973 3.410703 8.778588 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811243 6.131957 8.076765 7.510302 8.385450 33 H 5.716849 4.881180 6.806503 6.119037 6.982098 34 H 7.005527 6.401304 8.222839 7.712996 8.537694 35 H 6.182641 4.658023 7.120298 5.838358 6.975627 36 H 7.659281 6.337884 8.712960 7.571454 8.677668 37 H 6.512130 5.578436 7.609190 6.822845 7.747773 38 H 6.868401 5.147593 7.712167 6.221547 7.433789 39 H 8.701829 6.876634 9.572255 7.940958 9.237191 40 H 11.144830 10.183110 12.369357 11.506588 12.538438 41 H 11.132189 9.361909 12.046643 10.424370 11.727794 42 H 9.263500 8.506336 10.389200 9.717931 10.598529 43 H 2.930088 4.310251 4.261863 5.311691 5.293935 44 H 9.745312 8.179835 10.467791 9.021983 10.139119 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295791 3.306842 0.000000 34 H 9.899873 2.580934 1.778833 0.000000 35 H 8.215282 3.061753 4.278844 4.722919 0.000000 36 H 9.952630 2.503039 4.740266 4.524237 1.775893 37 H 9.054263 2.485512 4.903850 4.855916 1.774415 38 H 8.597640 4.033055 2.560414 3.472968 3.480696 39 H 10.376849 4.299988 4.507260 4.624590 3.483930 40 H 13.887848 4.520673 6.126480 4.665782 6.465092 41 H 12.858142 5.798297 6.571791 6.165771 5.526653 42 H 11.880080 4.722932 3.644497 2.545669 6.708012 43 H 6.628313 5.173742 4.587989 5.247680 5.931137 44 H 11.127809 6.856599 4.778549 5.183768 7.046709 45 H 4.583595 6.844429 5.935889 7.032741 6.641481 46 H 4.599187 5.558213 4.377813 5.886602 3.815836 47 H 2.672599 8.958694 7.704842 9.070984 8.136036 48 H 2.673289 8.038516 6.602137 8.237548 6.064595 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115726 4.659053 2.402309 0.000000 40 H 4.978532 6.192725 6.007487 4.954014 0.000000 41 H 4.495355 6.265496 4.738739 2.502601 4.302423 42 H 6.196408 7.013962 4.498288 5.230505 4.220452 43 H 6.849894 5.676924 6.556539 8.259586 9.368177 44 H 7.089115 8.242354 3.652966 4.475307 6.711766 45 H 7.968180 6.712078 7.407110 9.221826 11.202933 46 H 5.510523 4.979310 4.222166 5.847609 9.407391 47 H 9.698085 8.517422 8.749437 10.635280 13.285135 48 H 7.818999 7.243602 6.302778 7.904250 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430396 7.574253 0.000000 44 H 5.422331 4.165623 9.274276 0.000000 45 H 11.588946 9.326864 2.285489 10.236645 0.000000 46 H 8.331788 7.908009 4.774919 7.380503 4.298010 47 H 13.104221 11.229842 4.720159 11.421548 2.460727 48 H 10.349790 10.106369 6.331260 8.969595 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571911949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028944620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2283 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3130 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000835 -0.000001443 -0.000001198 2 9 0.000000576 -0.000000843 0.000000680 3 9 -0.000000627 0.000000905 0.000001937 4 8 -0.000000416 0.000000669 0.000000280 5 7 0.000000226 -0.000000284 0.000001431 6 7 0.000000080 -0.000000239 -0.000000968 7 7 -0.000000072 0.000000137 0.000002116 8 7 0.000000166 -0.000000017 0.000002947 9 7 -0.000000503 0.000000710 -0.000002497 10 6 -0.000000013 0.000000036 0.000000667 11 6 0.000000167 -0.000000075 -0.000000524 12 6 0.000000478 -0.000000446 0.000000867 13 6 -0.000000089 0.000000347 0.000000711 14 6 -0.000000367 0.000000405 -0.000000998 15 6 0.000000205 -0.000000470 -0.000000841 16 6 0.000000220 -0.000000221 0.000001235 17 6 -0.000000684 0.000001021 0.000001005 18 6 0.000000446 -0.000000609 -0.000001352 19 6 -0.000000152 0.000000032 0.000001211 20 6 -0.000000846 0.000001153 0.000001528 21 6 0.000000791 -0.000000755 0.000002594 22 6 0.000000858 -0.000001288 -0.000001486 23 6 -0.000000132 0.000000775 0.000001574 24 6 0.000000113 -0.000000406 -0.000001695 25 6 0.000000090 0.000000055 0.000003060 26 6 0.000000462 -0.000000767 -0.000002137 27 6 -0.000000285 0.000000359 -0.000001363 28 6 0.000000226 -0.000000470 -0.000002458 29 6 -0.000000317 0.000000599 -0.000001480 30 6 -0.000000090 0.000000218 -0.000002133 31 6 -0.000000723 0.000000381 -0.000002127 32 1 0.000000318 -0.000000540 -0.000000471 33 1 0.000000394 -0.000000614 0.000000707 34 1 0.000000647 -0.000001055 0.000000793 35 1 -0.000000608 0.000000861 -0.000001043 36 1 -0.000000529 0.000000712 -0.000000766 37 1 -0.000000271 0.000000290 -0.000001681 38 1 -0.000000369 0.000000722 0.000001006 39 1 -0.000000835 0.000001355 0.000001018 40 1 0.000000340 -0.000000362 0.000001482 41 1 -0.000001068 0.000001742 0.000001705 42 1 0.000000704 -0.000001087 0.000002450 43 1 0.000001144 -0.000001755 -0.000001698 44 1 -0.000000316 0.000000653 0.000003289 45 1 0.000000741 -0.000001359 -0.000002260 46 1 -0.000000464 0.000000668 -0.000001055 47 1 0.000000393 -0.000000853 -0.000002661 48 1 -0.000000845 0.000001151 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000062 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= 4.09D-12 DEPred=-8.90D-12 R=-4.60D-01 Trust test=-4.60D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00193 0.00318 0.00383 0.00406 0.00592 Eigenvalues --- 0.00736 0.01002 0.01231 0.01459 0.01521 Eigenvalues --- 0.01819 0.01911 0.01916 0.02049 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02166 0.02172 Eigenvalues --- 0.02181 0.02196 0.02205 0.02213 0.02222 Eigenvalues --- 0.02237 0.02244 0.02258 0.02273 0.02417 Eigenvalues --- 0.02462 0.02509 0.02601 0.02799 0.04041 Eigenvalues --- 0.04854 0.05107 0.05224 0.05597 0.05645 Eigenvalues --- 0.05690 0.05807 0.06097 0.06624 0.06990 Eigenvalues --- 0.07847 0.08027 0.08430 0.09186 0.12638 Eigenvalues --- 0.14159 0.15084 0.15556 0.15966 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16013 0.16016 Eigenvalues --- 0.16065 0.16077 0.16253 0.16477 0.17170 Eigenvalues --- 0.17459 0.20003 0.20813 0.21602 0.22084 Eigenvalues --- 0.22576 0.22758 0.23182 0.23840 0.24010 Eigenvalues --- 0.24519 0.24720 0.24939 0.24990 0.25111 Eigenvalues --- 0.25241 0.25643 0.25876 0.26661 0.27467 Eigenvalues --- 0.28548 0.28799 0.29776 0.31601 0.32222 Eigenvalues --- 0.32775 0.33766 0.34231 0.34434 0.34450 Eigenvalues --- 0.34469 0.34598 0.34851 0.35247 0.35339 Eigenvalues --- 0.35363 0.35385 0.35466 0.35522 0.35554 Eigenvalues --- 0.35871 0.35937 0.36057 0.36082 0.36633 Eigenvalues --- 0.37368 0.41143 0.41868 0.42338 0.42802 Eigenvalues --- 0.43693 0.44819 0.45036 0.45468 0.46075 Eigenvalues --- 0.46515 0.46640 0.47061 0.47492 0.47636 Eigenvalues --- 0.49053 0.49486 0.49776 0.50682 0.52618 Eigenvalues --- 0.52928 0.53833 0.55197 0.57367 0.61019 Eigenvalues --- 0.63388 0.67596 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.69603255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93153815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84975 -0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 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0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.595466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645139 2.625605 2 9 0 -3.560379 -0.997014 1.758473 3 9 0 -6.956543 -0.901357 -1.468926 4 8 0 -0.770054 0.266317 -1.211795 5 7 0 -2.127408 1.985372 0.758420 6 7 0 1.553462 -1.072890 0.258506 7 7 0 -1.847149 2.694279 -0.356597 8 7 0 -3.715114 3.485909 0.629566 9 7 0 8.604795 0.948124 -1.738045 10 6 0 -1.495739 -0.219749 -0.106958 11 6 0 -0.874993 -1.587790 0.300832 12 6 0 -1.371145 0.792304 1.060028 13 6 0 -2.971509 -0.418704 -0.465822 14 6 0 -0.802832 -2.540072 -0.894112 15 6 0 0.486434 -1.413601 0.912341 16 6 0 -3.933700 -0.792073 0.472938 17 6 0 -3.419124 -0.218015 -1.772633 18 6 0 2.652040 -0.969279 1.079842 19 6 0 -5.274921 -0.960544 0.168023 20 6 0 -4.754768 -0.376504 -2.130775 21 6 0 -3.248261 2.459387 1.322232 22 6 0 2.407036 -1.242432 2.403201 23 6 0 -5.662753 -0.745295 -1.148028 24 6 0 3.938453 -0.572861 0.494680 25 6 0 -2.827839 3.582709 -0.387849 26 6 0 5.135995 -0.650176 1.222187 27 6 0 3.975490 -0.100801 -0.826425 28 6 0 6.337641 -0.258644 0.653751 29 6 0 5.171999 0.291915 -1.406215 30 6 0 6.360793 0.216248 -0.666389 31 6 0 7.597633 0.619494 -1.257407 32 1 0 -1.535689 -2.012693 1.063694 33 1 0 -0.318977 1.059882 1.182445 34 1 0 -1.749373 0.384438 1.996072 35 1 0 -0.130770 -2.138368 -1.653794 36 1 0 -1.793460 -2.675401 -1.336219 37 1 0 -0.427959 -3.516454 -0.576247 38 1 0 -0.979129 1.217305 -1.286390 39 1 0 -2.687003 0.064185 -2.521126 40 1 0 -5.989051 -1.246843 0.931401 41 1 0 -5.092939 -0.218784 -3.149153 42 1 0 -3.672746 2.036741 2.221826 43 1 0 3.089898 -1.218575 3.241062 44 1 0 -2.894414 4.325742 -1.170384 45 1 0 5.135257 -1.030866 2.238643 46 1 0 3.048560 -0.045036 -1.387197 47 1 0 7.260741 -0.322660 1.220825 48 1 0 5.194264 0.659090 -2.427328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550904 4.266662 6.300971 0.000000 5 N 4.998592 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058429 4.811620 7 N 5.874086 4.586319 6.346006 2.790430 1.350688 8 N 7.092973 4.625470 5.844539 4.736007 2.188384 9 N 9.346482 12.806274 15.673170 9.414329 11.067448 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594512 2.912427 6.360879 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952457 4.125688 6.394057 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230959 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249437 9.941112 4.299886 5.628179 19 C 6.549092 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881055 3.497775 5.730316 4.168017 1.341226 22 C 1.713114 6.007158 10.138359 5.043651 5.803896 23 C 7.500753 3.595982 1.342097 4.996592 4.856928 24 C 3.976586 7.616401 11.075406 5.078023 6.588534 25 C 7.018638 5.110496 6.190458 3.988962 2.087108 26 C 4.704941 8.719794 12.390911 6.453343 7.740686 27 C 4.966000 8.017120 10.980121 4.775299 6.641478 28 C 6.079131 9.986811 13.477914 7.367168 8.758060 29 C 6.285007 9.377153 12.187262 5.945288 7.799666 30 C 6.760636 10.285019 13.388225 7.151850 8.786890 31 C 8.185517 11.670898 14.634951 8.375261 10.025249 32 H 2.798283 2.369323 6.085630 3.310276 4.053128 33 H 3.249192 3.881921 7.411715 2.562343 2.075272 34 H 3.285824 2.290110 6.385460 3.356103 2.058563 35 H 4.398227 4.970762 6.939420 2.527164 5.177893 36 H 4.823024 3.939049 5.460977 3.117137 5.120727 37 H 3.893256 4.648715 7.089289 3.851013 5.910969 38 H 5.148874 4.564783 6.344409 0.976553 2.467735 39 H 6.424230 4.494874 4.502041 2.330215 3.841813 40 H 6.966786 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377900 42 H 5.774130 3.070992 5.747816 4.832160 2.128912 43 H 2.450280 6.817136 11.100252 6.077176 6.606744 44 H 7.961951 6.111746 6.626658 4.581872 3.128245 45 H 4.438191 8.708948 12.648101 6.961386 8.002190 46 H 4.890282 7.381028 10.042015 3.835299 5.959604 47 H 6.784024 10.855434 14.481050 8.411789 9.678748 48 H 7.108605 9.844154 12.288028 6.099580 8.094127 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686467 12.799456 0.000000 10 C 3.187325 2.945737 4.381780 10.297823 0.000000 11 C 2.482803 4.439980 5.823811 10.022687 1.556649 12 C 3.560157 2.418866 3.596525 10.362088 1.549720 13 C 4.629037 3.311613 4.122963 11.725936 1.531752 14 C 3.005541 5.364509 6.864068 10.068921 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146864 4.286426 12.850315 2.570504 17 C 5.439021 3.599683 4.424616 12.080385 2.544383 18 C 1.375573 5.977267 7.784093 6.859461 4.378854 19 C 6.829907 5.038113 4.734656 14.139399 3.860908 20 C 6.781400 4.586029 4.859897 13.430815 3.839489 21 C 6.055167 2.199263 1.323437 12.334673 3.505950 22 C 2.314530 6.419678 7.936228 7.769213 4.751676 23 C 7.359309 5.197679 4.985602 14.379802 4.327128 24 C 2.448262 6.698662 8.664231 5.391957 5.478786 25 C 6.425588 1.323645 1.353426 11.809707 4.038821 26 C 3.733886 7.902040 9.787774 4.832195 6.777299 27 C 2.826349 6.475828 8.609866 4.833400 5.519613 28 C 4.869043 8.759643 10.727541 3.509554 7.870326 29 C 4.210438 7.492763 9.660578 3.510671 6.812385 30 C 5.062385 8.579448 10.672117 2.592225 7.888482 31 C 6.457101 9.711854 11.821813 1.163351 9.204199 32 H 3.327824 4.926441 5.930682 10.929116 2.141651 33 H 2.984696 2.715735 4.210110 9.390179 2.164436 34 H 4.006453 3.298482 3.917984 11.021351 2.202750 35 H 2.762024 5.289911 7.049379 9.265184 2.817258 36 H 4.038945 5.458572 6.746763 11.018852 2.762236 37 H 3.254819 6.374602 7.828950 10.142627 3.496949 38 H 3.747762 1.949211 4.037705 9.598336 1.929526 39 H 5.196233 3.508267 4.763619 11.353381 2.707017 40 H 7.574467 5.860608 5.259357 14.997471 4.724718 41 H 7.517732 5.178751 5.468260 13.819581 4.711137 42 H 6.390437 3.226984 2.153410 12.946184 3.905681 43 H 3.358199 7.254517 8.675268 7.739521 5.764977 44 H 7.139367 2.102542 2.149113 11.998431 4.873259 45 H 4.092916 8.328624 10.065756 5.636324 7.080244 46 H 2.449518 5.703854 7.891907 5.655193 4.724425 47 H 5.836260 9.723366 11.632892 3.489454 8.857174 48 H 4.844470 7.616523 9.834252 3.491472 7.135307 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391991 5.858030 4.277853 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736304 4.795439 2.440053 4.672061 6.148683 21 C 4.801594 2.524179 3.399579 5.990568 5.395923 22 C 3.912919 4.496545 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511363 6.978102 5.317748 3.577391 25 C 5.569735 3.464775 4.004750 6.468802 6.134982 26 C 6.153047 6.667077 8.284599 6.581800 4.721996 27 C 5.197022 5.739586 6.963613 5.365351 4.113425 28 C 7.342566 7.790695 9.377598 7.654224 5.969708 29 C 6.558461 7.010383 8.228368 6.631817 5.499000 30 C 7.519752 7.943250 9.356028 7.678977 6.297372 31 C 8.893009 9.264953 10.649471 8.982352 7.707816 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863490 4.219226 3.066961 35 H 2.162769 4.182368 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165375 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728801 39 H 3.738429 3.884109 2.130352 3.602698 4.903391 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618510 5.708876 3.426470 5.373883 7.003765 42 H 4.965367 2.862825 3.707343 6.236401 5.560430 43 H 4.949913 5.357373 7.149927 5.830898 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979106 45 H 6.339430 6.859034 8.567878 6.881334 4.849445 46 H 4.541344 5.120922 6.101622 4.615361 3.704772 47 H 8.284751 8.705082 10.370774 8.626186 6.868519 48 H 7.023333 7.435320 8.466935 6.967822 6.132952 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749818 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429741 4.095835 6.828474 4.139502 4.715411 22 C 6.643318 7.240936 1.373287 8.005494 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707176 1.467794 9.227311 9.083152 25 C 4.593757 4.088122 7.273499 5.190217 4.735632 26 C 9.101697 9.074457 2.508410 10.468751 10.447221 27 C 8.044967 7.455828 2.477827 9.343350 8.831463 28 C 10.286773 10.054027 3.777593 11.643890 11.437176 29 C 9.360556 8.614040 3.757829 10.638844 9.975593 30 C 10.406314 9.851860 4.267276 11.724800 11.227265 31 C 11.745564 11.060552 5.696123 13.047261 12.423228 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911254 4.165832 4.695154 4.192878 5.161617 35 H 4.560458 3.809875 4.072293 5.582882 4.971220 36 H 3.376478 2.978588 5.339539 4.162217 3.832178 37 H 4.562155 4.610651 4.326329 5.529887 5.567505 38 H 3.982753 2.872307 4.854441 5.031120 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.336000 4.593903 7.095295 3.970993 5.093098 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474729 4.613432 7.991490 5.950040 5.147270 45 H 9.242333 9.483063 2.740981 10.614340 10.832016 46 H 7.264305 6.481467 2.664157 8.516877 7.845680 47 H 11.229212 11.091945 4.655976 12.595956 12.474316 48 H 9.686957 8.682648 4.627605 10.907011 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711894 8.830621 0.000000 24 C 7.843994 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229362 7.989388 0.000000 26 C 8.942882 3.031960 11.056217 1.403336 9.161451 27 C 7.959515 3.767473 9.665120 1.403399 7.748928 28 C 9.986194 4.413396 12.144657 2.424899 9.992344 29 C 9.112801 4.950847 10.887346 2.425463 8.709983 30 C 10.065794 5.213667 12.071546 2.799733 9.789872 31 C 11.299256 6.618845 13.330884 4.228607 10.873235 32 H 4.795753 4.234697 4.850842 5.688860 5.923272 33 H 3.249440 3.771212 6.102926 4.611354 3.889071 34 H 2.646911 4.481986 5.145503 5.960031 4.132204 35 H 6.301971 4.868508 5.727066 4.860590 6.450389 36 H 5.962370 5.803518 4.328066 6.373986 6.413524 37 H 6.875246 4.699519 5.950573 5.373749 7.496201 38 H 3.673777 5.579382 5.080086 5.528067 3.133726 39 H 4.563267 7.204546 3.375758 7.307365 4.117124 40 H 4.626101 8.524112 2.163803 9.959935 5.921000 41 H 5.528899 9.387551 2.146254 9.745201 5.216016 42 H 1.080780 6.910110 4.801642 8.229424 3.148696 43 H 7.575063 1.081149 9.802908 2.946118 8.440435 44 H 3.133947 8.478233 5.777510 8.570695 1.081153 45 H 9.127160 2.741355 11.320252 2.164143 9.570498 46 H 7.298157 4.026466 8.742685 2.147550 6.977915 47 H 10.871485 5.079610 13.145599 3.409910 10.937055 48 H 9.411509 5.892235 11.021965 3.410702 8.778448 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451782 2.452174 1.428874 32 H 6.811236 6.131964 8.076761 7.510309 8.385452 33 H 5.716870 4.881106 6.806511 6.118967 6.982066 34 H 7.005542 6.401251 8.222845 7.712944 8.537669 35 H 6.182621 4.658068 7.120286 5.838401 6.975642 36 H 7.659264 6.337921 8.712950 7.571491 8.677681 37 H 6.512104 5.578498 7.609177 6.822906 7.747797 38 H 6.868420 5.147546 7.712179 6.221502 7.433773 39 H 8.701839 6.876631 9.572266 7.940957 9.237196 40 H 11.144829 10.183096 12.369355 11.506574 12.538429 41 H 11.132197 9.361913 12.046653 10.424375 11.727803 42 H 9.263516 8.506259 10.389201 9.717850 10.598485 43 H 2.930094 4.310237 4.261863 5.311677 5.293926 44 H 9.745338 8.179742 10.467803 9.021884 10.139073 45 H 1.085408 3.406570 2.133996 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295755 3.306842 0.000000 34 H 9.899844 2.580935 1.778833 0.000000 35 H 8.215300 3.061753 4.278841 4.722918 0.000000 36 H 9.952647 2.503040 4.740265 4.524237 1.775893 37 H 9.054290 2.485511 4.903848 4.855916 1.774415 38 H 8.597620 4.033056 2.560416 3.472967 3.480696 39 H 10.376854 4.299986 4.507261 4.624586 3.483939 40 H 13.887839 4.520670 6.126478 4.665776 6.465099 41 H 12.858151 5.798295 6.571792 6.165765 5.526665 42 H 11.880030 4.722944 3.644493 2.545670 6.708022 43 H 6.628303 5.173743 4.587995 5.247685 5.931134 44 H 11.127754 6.856602 4.778548 5.183767 7.046711 45 H 4.583596 6.844414 5.935945 7.032784 6.641436 46 H 4.599186 5.558226 4.377695 5.886520 3.815921 47 H 2.672599 8.958687 7.704870 9.071006 8.136011 48 H 2.673288 8.038527 6.602039 8.237475 6.064661 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115727 4.659057 2.402310 0.000000 40 H 4.978540 6.192728 6.007489 4.954014 0.000000 41 H 4.495361 6.265502 4.738742 2.502602 4.302423 42 H 6.196425 7.013974 4.498291 5.230512 4.220472 43 H 6.849893 5.676920 6.556548 8.259593 9.368172 44 H 7.089119 8.242356 3.652965 4.475309 6.711779 45 H 7.968140 6.712013 7.407148 9.221838 11.202934 46 H 5.510588 4.979414 4.222079 5.847599 9.407372 47 H 9.698063 8.517388 8.749462 10.635293 13.285136 48 H 7.819056 7.243691 6.302708 7.904244 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995978 0.000000 43 H 10.430401 7.574251 0.000000 44 H 5.422339 4.165623 9.274281 0.000000 45 H 11.588953 9.326919 2.285513 10.236714 0.000000 46 H 8.331788 7.907895 4.774902 7.380355 4.298009 47 H 13.104233 11.229867 4.720164 11.421589 2.460730 48 H 10.349794 10.106256 6.331242 8.969445 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572791159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029824172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1301 817. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000934 -0.000001369 -0.000001038 2 9 0.000000601 -0.000000845 0.000000746 3 9 -0.000000573 0.000000910 0.000001930 4 8 -0.000000341 0.000000588 0.000000512 5 7 0.000000211 -0.000000390 0.000002195 6 7 -0.000000019 -0.000000131 -0.000001085 7 7 -0.000000025 0.000000256 0.000002020 8 7 0.000000478 -0.000000467 0.000003242 9 7 -0.000000704 0.000000634 -0.000002385 10 6 -0.000000192 0.000000049 0.000000325 11 6 0.000000050 -0.000000144 -0.000000564 12 6 0.000000421 -0.000000668 0.000000903 13 6 -0.000000268 0.000000281 0.000000872 14 6 -0.000000373 0.000000526 -0.000000988 15 6 0.000000448 -0.000000513 -0.000000935 16 6 0.000000225 -0.000000111 0.000000782 17 6 -0.000000444 0.000000964 0.000001258 18 6 0.000000309 -0.000000653 -0.000001411 19 6 0.000000087 0.000000013 0.000001370 20 6 -0.000000719 0.000001242 0.000001378 21 6 0.000000468 -0.000000558 0.000002228 22 6 0.000000743 -0.000001396 -0.000001417 23 6 -0.000000422 0.000000678 0.000001750 24 6 0.000000183 -0.000000355 -0.000001624 25 6 -0.000000176 0.000000461 0.000002721 26 6 0.000000474 -0.000000729 -0.000002084 27 6 -0.000000258 0.000000289 -0.000001432 28 6 0.000000151 -0.000000490 -0.000002346 29 6 -0.000000441 0.000000579 -0.000001630 30 6 -0.000000261 0.000000159 -0.000002001 31 6 -0.000000183 0.000000544 -0.000002396 32 1 0.000000331 -0.000000529 -0.000000464 33 1 0.000000497 -0.000000610 0.000000679 34 1 0.000000721 -0.000000983 0.000000834 35 1 -0.000000620 0.000000848 -0.000001036 36 1 -0.000000508 0.000000720 -0.000000755 37 1 -0.000000263 0.000000279 -0.000001674 38 1 -0.000000439 0.000000683 0.000000988 39 1 -0.000000888 0.000001376 0.000000952 40 1 0.000000302 -0.000000356 0.000001432 41 1 -0.000001088 0.000001755 0.000001640 42 1 0.000000906 -0.000001076 0.000002274 43 1 0.000001077 -0.000001789 -0.000001657 44 1 -0.000000297 0.000000679 0.000003289 45 1 0.000000775 -0.000001267 -0.000002262 46 1 -0.000000498 0.000000618 -0.000001076 47 1 0.000000423 -0.000000807 -0.000002624 48 1 -0.000000817 0.000001109 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001112 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 0.000000054 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= 1.32D-11 DEPred=-3.60D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00266 0.00362 0.00419 0.00593 Eigenvalues --- 0.00735 0.01020 0.01306 0.01477 0.01523 Eigenvalues --- 0.01816 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02172 Eigenvalues --- 0.02182 0.02196 0.02205 0.02212 0.02222 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02480 0.02511 0.02619 0.02799 0.04048 Eigenvalues --- 0.04857 0.05126 0.05223 0.05620 0.05645 Eigenvalues --- 0.05690 0.05832 0.06134 0.06637 0.06969 Eigenvalues --- 0.07878 0.08040 0.08431 0.09189 0.12639 Eigenvalues --- 0.14296 0.15168 0.15550 0.15964 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16062 0.16083 0.16258 0.16479 0.17186 Eigenvalues --- 0.17513 0.20022 0.20778 0.21896 0.22102 Eigenvalues --- 0.22650 0.22775 0.23215 0.23866 0.24051 Eigenvalues --- 0.24531 0.24718 0.24943 0.24990 0.25133 Eigenvalues --- 0.25245 0.25655 0.25878 0.26710 0.27465 Eigenvalues --- 0.28556 0.28855 0.29777 0.31603 0.32288 Eigenvalues --- 0.32782 0.33903 0.34237 0.34426 0.34446 Eigenvalues --- 0.34456 0.34602 0.34854 0.35211 0.35340 Eigenvalues --- 0.35361 0.35394 0.35466 0.35525 0.35558 Eigenvalues --- 0.35858 0.35928 0.36054 0.36078 0.36595 Eigenvalues --- 0.37397 0.41301 0.41877 0.42349 0.42814 Eigenvalues --- 0.43736 0.44882 0.45177 0.45480 0.46048 Eigenvalues --- 0.46527 0.46736 0.47186 0.47486 0.47631 Eigenvalues --- 0.49024 0.49481 0.49832 0.50656 0.52602 Eigenvalues --- 0.53148 0.53851 0.55315 0.57365 0.61075 Eigenvalues --- 0.63526 0.67547 1.26815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.71877149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54569 0.45431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.189035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645141 2.625602 2 9 0 -3.560381 -0.997021 1.758468 3 9 0 -6.956540 -0.901354 -1.468936 4 8 0 -0.770053 0.266326 -1.211788 5 7 0 -2.127412 1.985370 0.758433 6 7 0 1.553463 -1.072888 0.258504 7 7 0 -1.847152 2.694284 -0.356580 8 7 0 -3.715123 3.485902 0.629581 9 7 0 8.604798 0.948108 -1.738055 10 6 0 -1.495739 -0.219746 -0.106955 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371147 0.792302 1.060036 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802830 -2.540065 -0.894119 15 6 0 0.486434 -1.413600 0.912338 16 6 0 -3.933701 -0.792075 0.472933 17 6 0 -3.419121 -0.218006 -1.772633 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274920 -0.960546 0.168016 20 6 0 -4.754764 -0.376495 -2.130778 21 6 0 -3.248269 2.459378 1.322244 22 6 0 2.407036 -1.242433 2.403199 23 6 0 -5.662751 -0.745291 -1.148035 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827845 3.582710 -0.387831 26 6 0 5.135991 -0.650136 1.222198 27 6 0 3.975498 -0.100843 -0.826441 28 6 0 6.337637 -0.258609 0.653761 29 6 0 5.172006 0.291869 -1.406234 30 6 0 6.360795 0.216241 -0.666395 31 6 0 7.597636 0.619481 -1.257415 32 1 0 -1.535688 -2.012695 1.063689 33 1 0 -0.318980 1.059880 1.182455 34 1 0 -1.749376 0.384431 1.996078 35 1 0 -0.130770 -2.138357 -1.653800 36 1 0 -1.793458 -2.675394 -1.336226 37 1 0 -0.427956 -3.516448 -0.576259 38 1 0 -0.979129 1.217314 -1.286379 39 1 0 -2.687000 0.064198 -2.521124 40 1 0 -5.989051 -1.246849 0.931391 41 1 0 -5.092934 -0.218770 -3.149157 42 1 0 -3.672756 2.036726 2.221833 43 1 0 3.089898 -1.218580 3.241062 44 1 0 -2.894420 4.325748 -1.170361 45 1 0 5.135249 -1.030791 2.238669 46 1 0 3.048572 -0.045107 -1.387223 47 1 0 7.260732 -0.322594 1.220846 48 1 0 5.194276 0.659011 -2.427358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998588 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811623 7 N 5.874082 4.586318 6.346006 2.790431 1.350688 8 N 7.092970 4.625465 5.844534 4.736006 2.188384 9 N 9.346484 12.806279 15.673167 9.414330 11.067461 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594508 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952458 4.125687 6.394055 2.824503 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249439 9.941112 4.299884 5.628181 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881052 3.497770 5.730312 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043647 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616404 11.075405 5.078021 6.588539 25 C 7.018634 5.110493 6.190456 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453336 7.740671 27 C 4.966001 8.017129 10.980122 4.775307 6.641507 28 C 6.079131 9.986811 13.477912 7.367162 8.758050 29 C 6.285009 9.377162 12.187262 5.945294 7.799695 30 C 6.760638 10.285023 13.388223 7.151850 8.786901 31 C 8.185519 11.670903 14.634949 8.375262 10.025261 32 H 2.798283 2.369324 6.085631 3.310276 4.053127 33 H 3.249187 3.881921 7.411715 2.562342 2.075271 34 H 3.285821 2.290110 6.385462 3.356103 2.058563 35 H 4.398229 4.970760 6.939416 2.527164 5.177893 36 H 4.823025 3.939046 5.460975 3.117140 5.120727 37 H 3.893259 4.648715 7.089288 3.851014 5.910969 38 H 5.148870 4.564782 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841814 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774128 3.070985 5.747811 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077173 6.606744 44 H 7.961947 6.111744 6.626655 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961375 8.002160 46 H 4.890284 7.381041 10.042017 3.835317 5.959655 47 H 6.784024 10.855431 14.481047 8.411780 9.678728 48 H 7.108607 9.844166 12.288028 6.099592 8.094171 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602104 10.686480 12.799474 0.000000 10 C 3.187326 2.945738 4.381778 10.297825 0.000000 11 C 2.482803 4.439980 5.823809 10.022686 1.556649 12 C 3.560160 2.418867 3.596525 10.362098 1.549720 13 C 4.629037 3.311613 4.122959 11.725937 1.531752 14 C 3.005540 5.364510 6.864065 10.068915 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498528 4.146864 4.286421 12.850317 2.570504 17 C 5.439020 3.599684 4.424612 12.080382 2.544383 18 C 1.375573 5.977268 7.784095 6.859462 4.378854 19 C 6.829907 5.038113 4.734650 14.139400 3.860908 20 C 6.781399 4.586030 4.859892 13.430811 3.839489 21 C 6.055170 2.199263 1.323437 12.334689 3.505948 22 C 2.314530 6.419676 7.936227 7.769215 4.751675 23 C 7.359308 5.197680 4.985596 14.379801 4.327128 24 C 2.448262 6.698665 8.664237 5.391957 5.478787 25 C 6.425590 1.323645 1.353426 11.809723 4.038820 26 C 3.733889 7.902023 9.787759 4.832195 6.777295 27 C 2.826346 6.475860 8.609901 4.833400 5.519622 28 C 4.869044 8.759631 10.727531 3.509554 7.870322 29 C 4.210436 7.492794 9.660614 3.510671 6.812393 30 C 5.062384 8.579457 10.672131 2.592225 7.888485 31 C 6.457101 9.711866 11.821829 1.163351 9.204202 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984700 2.715735 4.210111 9.390191 2.164436 34 H 4.006456 3.298482 3.917984 11.021361 2.202750 35 H 2.762024 5.289912 7.049376 9.265177 2.817257 36 H 4.038945 5.458574 6.746759 11.018846 2.762237 37 H 3.254817 6.374603 7.828947 10.142616 3.496949 38 H 3.747762 1.949213 4.037704 9.598341 1.929526 39 H 5.196232 3.508268 4.763616 11.353378 2.707017 40 H 7.574468 5.860608 5.259351 14.997473 4.724718 41 H 7.517730 5.178752 5.468256 13.819575 4.711136 42 H 6.390440 3.226984 2.153410 12.946201 3.905678 43 H 3.358199 7.254515 8.675269 7.739526 5.764976 44 H 7.139369 2.102542 2.149113 11.998447 4.873259 45 H 4.092922 8.328590 10.065722 5.636323 7.080236 46 H 2.449511 5.703911 7.891963 5.655193 4.724441 47 H 5.836262 9.723342 11.632869 3.489454 8.857168 48 H 4.844466 7.616572 9.834306 3.491472 7.135319 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391993 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511367 6.978103 5.317747 3.577391 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667066 8.284596 6.581810 4.721998 27 C 5.197018 5.739610 6.963618 5.365334 4.113423 28 C 7.342567 7.790688 9.377595 7.654231 5.969710 29 C 6.558457 7.010405 8.228373 6.631801 5.498998 30 C 7.519752 7.943258 9.356029 7.678972 6.297372 31 C 8.893008 9.264962 10.649472 8.982346 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863491 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707339 6.236397 5.560430 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447501 4.797093 7.182649 6.979106 45 H 6.339437 6.859011 8.567873 6.881355 4.849450 46 H 4.541337 5.120961 6.101632 4.615329 3.704768 47 H 8.284754 8.705067 10.370768 8.626198 6.868521 48 H 7.023327 7.435352 8.466942 6.967796 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095832 6.828477 4.139497 4.715407 22 C 6.643319 7.240935 1.373288 8.005496 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875237 7.707174 1.467795 9.227312 9.083150 25 C 4.593754 4.088121 7.273500 5.190214 4.735630 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044973 7.455830 2.477827 9.343354 8.831464 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360561 8.614040 3.757829 10.638848 9.975592 30 C 10.406316 9.851858 4.267277 11.724801 11.227262 31 C 11.745566 11.060550 5.696124 13.047262 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599303 5.447252 5.719866 34 H 2.911256 4.165833 4.695156 4.192879 5.161619 35 H 4.560455 3.809872 4.072294 5.582879 4.971216 36 H 3.376475 2.978588 5.339539 4.162214 3.832177 37 H 4.562155 4.610651 4.326329 5.529886 5.567504 38 H 3.982753 2.872307 4.854439 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593899 7.095298 3.970987 5.093094 43 H 7.561440 8.276811 2.219177 8.915176 9.544867 44 H 5.474727 4.613431 7.991491 5.950037 5.147268 45 H 9.242329 9.483059 2.740983 10.614337 10.832013 46 H 7.264315 6.481472 2.664157 8.516884 7.845682 47 H 11.229208 11.091939 4.655976 12.595952 12.474311 48 H 9.686965 8.682651 4.627605 10.907016 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844000 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229359 7.989393 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161434 27 C 7.959547 3.767476 9.665121 1.403399 7.748962 28 C 9.986186 4.413396 12.144654 2.424900 9.992332 29 C 9.112833 4.950851 10.887347 2.425464 8.710018 30 C 10.065807 5.213670 12.071544 2.799734 9.789884 31 C 11.299271 6.618848 13.330882 4.228607 10.873250 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771210 6.102926 4.611359 3.889071 34 H 2.646912 4.481985 5.145505 5.960035 4.132204 35 H 6.301968 4.868509 5.727062 4.860589 6.450388 36 H 5.962367 5.803519 4.328064 6.373984 6.413523 37 H 6.875243 4.699520 5.950572 5.373746 7.496200 38 H 3.673776 5.579378 5.080086 5.528067 3.133726 39 H 4.563265 7.204543 3.375758 7.307363 4.117123 40 H 4.626097 8.524114 2.163803 9.959937 5.920998 41 H 5.528896 9.387550 2.146254 9.745198 5.216014 42 H 1.080780 6.910111 4.801636 8.229430 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440434 44 H 3.133947 8.478231 5.777508 8.570700 1.081153 45 H 9.127129 2.741351 11.320250 2.164144 9.570462 46 H 7.298209 4.026470 8.742689 2.147550 6.977974 47 H 10.871465 5.079609 13.145595 3.409910 10.937030 48 H 9.411557 5.892239 11.021967 3.410703 8.778503 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131960 8.076763 7.510305 8.385451 33 H 5.716856 4.881136 6.806503 6.118994 6.982076 34 H 7.005533 6.401272 8.222839 7.712965 8.537677 35 H 6.182632 4.658049 7.120293 5.838384 6.975638 36 H 7.659273 6.337906 8.712956 7.571476 8.677677 37 H 6.512119 5.578472 7.609186 6.822881 7.747789 38 H 6.868408 5.147564 7.712170 6.221518 7.433776 39 H 8.701834 6.876632 9.572260 7.940956 9.237193 40 H 11.144828 10.183101 12.369355 11.506578 12.538431 41 H 11.132193 9.361911 12.046648 10.424372 11.727798 42 H 9.263504 8.506289 10.389195 9.717881 10.598499 43 H 2.930091 4.310244 4.261863 5.311684 5.293931 44 H 9.745320 8.179777 10.467789 9.021921 10.139085 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295766 3.306841 0.000000 34 H 9.899853 2.580934 1.778833 0.000000 35 H 8.215294 3.061753 4.278842 4.722918 0.000000 36 H 9.952641 2.503040 4.740265 4.524237 1.775893 37 H 9.054281 2.485512 4.903848 4.855916 1.774415 38 H 8.597625 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624587 3.483936 40 H 13.887841 4.520671 6.126478 4.665777 6.465095 41 H 12.858146 5.798296 6.571792 6.165766 5.526661 42 H 11.880045 4.722940 3.644495 2.545670 6.708018 43 H 6.628308 5.173742 4.587994 5.247685 5.931135 44 H 11.127768 6.856602 4.778548 5.183768 7.046710 45 H 4.583595 6.844421 5.935917 7.032763 6.641458 46 H 4.599186 5.558220 4.377745 5.886555 3.815884 47 H 2.672599 8.958691 7.704852 9.070993 8.136024 48 H 2.673288 8.038521 6.602079 8.237505 6.064633 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115728 4.659056 2.402310 0.000000 40 H 4.978536 6.192727 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738741 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230509 4.220465 43 H 6.849893 5.676920 6.556545 8.259591 9.368174 44 H 7.089119 8.242356 3.652965 4.475309 6.711776 45 H 7.968160 6.712045 7.407129 9.221832 11.202933 46 H 5.510559 4.979369 4.222115 5.847602 9.407379 47 H 9.698075 8.517406 8.749447 10.635286 13.285134 48 H 7.819031 7.243653 6.302735 7.904245 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430400 7.574254 0.000000 44 H 5.422337 4.165623 9.274281 0.000000 45 H 11.588950 9.326890 2.285502 10.236677 0.000000 46 H 8.331787 7.907942 4.774910 7.380416 4.298010 47 H 13.104227 11.229849 4.720161 11.421562 2.460729 48 H 10.349791 10.106301 6.331251 8.969504 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572576975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029609951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2786 2552. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000866 -0.000001405 -0.000001107 2 9 0.000000599 -0.000000849 0.000000735 3 9 -0.000000484 0.000000918 0.000001969 4 8 -0.000000395 0.000000631 0.000000435 5 7 0.000000446 -0.000000379 0.000001702 6 7 0.000000123 -0.000000178 -0.000001047 7 7 -0.000000116 0.000000231 0.000002110 8 7 0.000000315 -0.000000180 0.000003056 9 7 -0.000000554 0.000000698 -0.000002462 10 6 0.000000000 0.000000096 0.000000430 11 6 0.000000105 -0.000000158 -0.000000491 12 6 0.000000387 -0.000000529 0.000000919 13 6 -0.000000111 0.000000305 0.000000842 14 6 -0.000000359 0.000000467 -0.000001010 15 6 0.000000236 -0.000000510 -0.000000861 16 6 0.000000130 -0.000000189 0.000001051 17 6 -0.000000655 0.000000993 0.000001014 18 6 0.000000428 -0.000000634 -0.000001377 19 6 0.000000018 0.000000023 0.000001318 20 6 -0.000000754 0.000001202 0.000001490 21 6 0.000000486 -0.000000623 0.000002445 22 6 0.000000821 -0.000001305 -0.000001536 23 6 -0.000000404 0.000000725 0.000001564 24 6 0.000000109 -0.000000372 -0.000001648 25 6 -0.000000028 0.000000210 0.000002894 26 6 0.000000373 -0.000000780 -0.000002106 27 6 -0.000000265 0.000000315 -0.000001357 28 6 0.000000236 -0.000000529 -0.000002260 29 6 -0.000000552 0.000000599 -0.000001628 30 6 -0.000000235 0.000000177 -0.000002050 31 6 -0.000000344 0.000000481 -0.000002309 32 1 0.000000322 -0.000000531 -0.000000494 33 1 0.000000439 -0.000000629 0.000000684 34 1 0.000000704 -0.000001019 0.000000844 35 1 -0.000000605 0.000000856 -0.000001055 36 1 -0.000000526 0.000000723 -0.000000758 37 1 -0.000000272 0.000000297 -0.000001663 38 1 -0.000000420 0.000000682 0.000000998 39 1 -0.000000854 0.000001366 0.000000984 40 1 0.000000306 -0.000000358 0.000001449 41 1 -0.000001071 0.000001746 0.000001686 42 1 0.000000808 -0.000001114 0.000002404 43 1 0.000001097 -0.000001779 -0.000001675 44 1 -0.000000296 0.000000657 0.000003293 45 1 0.000000770 -0.000001306 -0.000002284 46 1 -0.000000456 0.000000645 -0.000001053 47 1 0.000000437 -0.000000827 -0.000002649 48 1 -0.000000807 0.000001140 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000019 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -3.64D-11 DEPred=-2.19D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00308 0.00382 0.00404 0.00594 Eigenvalues --- 0.00735 0.01020 0.01310 0.01474 0.01523 Eigenvalues --- 0.01818 0.01911 0.01921 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02482 0.02511 0.02631 0.02798 0.04046 Eigenvalues --- 0.04854 0.05099 0.05214 0.05621 0.05632 Eigenvalues --- 0.05690 0.05796 0.05998 0.06637 0.06947 Eigenvalues --- 0.07778 0.07988 0.08431 0.09187 0.12657 Eigenvalues --- 0.14307 0.15183 0.15594 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16014 0.16017 Eigenvalues --- 0.16064 0.16083 0.16258 0.16477 0.17164 Eigenvalues --- 0.17492 0.19979 0.20811 0.21903 0.22103 Eigenvalues --- 0.22654 0.22776 0.23196 0.23871 0.24062 Eigenvalues --- 0.24527 0.24715 0.24943 0.24990 0.25129 Eigenvalues --- 0.25239 0.25661 0.25876 0.26644 0.27430 Eigenvalues --- 0.28551 0.28867 0.29763 0.31590 0.32278 Eigenvalues --- 0.32780 0.33900 0.34239 0.34436 0.34451 Eigenvalues --- 0.34478 0.34593 0.34852 0.35255 0.35340 Eigenvalues --- 0.35362 0.35393 0.35466 0.35524 0.35557 Eigenvalues --- 0.35872 0.35943 0.36059 0.36097 0.36628 Eigenvalues --- 0.37381 0.41298 0.41941 0.42336 0.42814 Eigenvalues --- 0.43675 0.44855 0.45211 0.45484 0.46060 Eigenvalues --- 0.46527 0.46717 0.47156 0.47490 0.47653 Eigenvalues --- 0.49035 0.49461 0.49797 0.50620 0.52633 Eigenvalues --- 0.53008 0.53809 0.55249 0.57361 0.61053 Eigenvalues --- 0.63490 0.67476 1.26753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.40587450D-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= 1.93547733D-03 Skip linear search -- no minimum in search direction. 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 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.256195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645141 2.625604 2 9 0 -3.560381 -0.997018 1.758470 3 9 0 -6.956541 -0.901355 -1.468933 4 8 0 -0.770053 0.266322 -1.211790 5 7 0 -2.127410 1.985371 0.758428 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847150 2.694282 -0.356587 8 7 0 -3.715119 3.485905 0.629574 9 7 0 8.604796 0.948116 -1.738052 10 6 0 -1.495739 -0.219747 -0.106955 11 6 0 -0.874993 -1.587789 0.300831 12 6 0 -1.371146 0.792303 1.060033 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802831 -2.540068 -0.894115 15 6 0 0.486434 -1.413600 0.912340 16 6 0 -3.933701 -0.792074 0.472935 17 6 0 -3.419122 -0.218010 -1.772633 18 6 0 2.652041 -0.969279 1.079841 19 6 0 -5.274921 -0.960545 0.168018 20 6 0 -4.754765 -0.376499 -2.130777 21 6 0 -3.248266 2.459382 1.322238 22 6 0 2.407036 -1.242434 2.403200 23 6 0 -5.662751 -0.745293 -1.148033 24 6 0 3.938454 -0.572861 0.494679 25 6 0 -2.827842 3.582710 -0.387839 26 6 0 5.135993 -0.650153 1.222193 27 6 0 3.975494 -0.100825 -0.826434 28 6 0 6.337638 -0.258623 0.653756 29 6 0 5.172002 0.291888 -1.406226 30 6 0 6.360794 0.216244 -0.666393 31 6 0 7.597634 0.619487 -1.257412 32 1 0 -1.535688 -2.012694 1.063692 33 1 0 -0.318979 1.059881 1.182452 34 1 0 -1.749375 0.384434 1.996076 35 1 0 -0.130771 -2.138362 -1.653797 36 1 0 -1.793460 -2.675397 -1.336222 37 1 0 -0.427958 -3.516450 -0.576253 38 1 0 -0.979129 1.217311 -1.286383 39 1 0 -2.687000 0.064193 -2.521125 40 1 0 -5.989051 -1.246846 0.931394 41 1 0 -5.092935 -0.218776 -3.149156 42 1 0 -3.672753 2.036732 2.221829 43 1 0 3.089898 -1.218579 3.241062 44 1 0 -2.894416 4.325746 -1.170371 45 1 0 5.135252 -1.030822 2.238658 46 1 0 3.048566 -0.045077 -1.387212 47 1 0 7.260736 -0.322622 1.220837 48 1 0 5.194269 0.659044 -2.427346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550902 4.266662 6.300971 0.000000 5 N 4.998591 3.456607 6.051019 2.946066 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811622 7 N 5.874084 4.586319 6.346007 2.790430 1.350688 8 N 7.092973 4.625467 5.844536 4.736006 2.188384 9 N 9.346484 12.806277 15.673167 9.414328 11.067455 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395155 3.813846 12 C 3.594511 2.912427 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952457 4.125687 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249439 9.941112 4.299885 5.628180 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881055 3.497772 5.730313 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043649 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616403 11.075405 5.078021 6.588537 25 C 7.018637 5.110495 6.190457 3.988962 2.087109 26 C 4.704941 8.719794 12.390909 6.453338 7.740677 27 C 4.966001 8.017125 10.980121 4.775302 6.641494 28 C 6.079131 9.986811 13.477912 7.367164 8.758054 29 C 6.285008 9.377158 12.187261 5.945290 7.799682 30 C 6.760637 10.285022 13.388223 7.151849 8.786896 31 C 8.185519 11.670901 14.634949 8.375261 10.025255 32 H 2.798283 2.369324 6.085631 3.310276 4.053128 33 H 3.249190 3.881921 7.411715 2.562342 2.075271 34 H 3.285823 2.290110 6.385461 3.356103 2.058564 35 H 4.398228 4.970760 6.939416 2.527164 5.177893 36 H 4.823024 3.939046 5.460975 3.117139 5.120727 37 H 3.893257 4.648715 7.089288 3.851014 5.910969 38 H 5.148872 4.564782 6.344409 0.976553 2.467735 39 H 6.424230 4.494874 4.502040 2.330215 3.841814 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774131 3.070987 5.747812 4.832159 2.128912 43 H 2.450279 6.817139 11.100253 6.077174 6.606745 44 H 7.961950 6.111745 6.626657 4.581872 3.128245 45 H 4.438191 8.708947 12.648101 6.961379 8.002173 46 H 4.890283 7.381035 10.042015 3.835308 5.959633 47 H 6.784024 10.855433 14.481048 8.411783 9.678736 48 H 7.108606 9.844160 12.288027 6.099586 8.094152 6 7 8 9 10 6 N 0.000000 7 N 5.112151 0.000000 8 N 6.976980 2.255768 0.000000 9 N 7.602105 10.686473 12.799466 0.000000 10 C 3.187325 2.945738 4.381778 10.297824 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560158 2.418867 3.596525 10.362093 1.549720 13 C 4.629037 3.311613 4.122960 11.725936 1.531752 14 C 3.005540 5.364510 6.864066 10.068918 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498527 4.146864 4.286423 12.850316 2.570504 17 C 5.439020 3.599684 4.424612 12.080382 2.544383 18 C 1.375573 5.977267 7.784095 6.859462 4.378854 19 C 6.829907 5.038113 4.734652 14.139399 3.860908 20 C 6.781398 4.586030 4.859893 13.430811 3.839489 21 C 6.055169 2.199263 1.323437 12.334682 3.505949 22 C 2.314530 6.419677 7.936228 7.769214 4.751676 23 C 7.359308 5.197680 4.985598 14.379800 4.327128 24 C 2.448262 6.698663 8.664234 5.391957 5.478786 25 C 6.425589 1.323645 1.353426 11.809715 4.038821 26 C 3.733888 7.902030 9.787765 4.832195 6.777296 27 C 2.826347 6.475845 8.609885 4.833400 5.519618 28 C 4.869044 8.759635 10.727535 3.509554 7.870323 29 C 4.210437 7.492779 9.660598 3.510671 6.812389 30 C 5.062384 8.579452 10.672124 2.592225 7.888483 31 C 6.457101 9.711859 11.821821 1.163351 9.204200 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984698 2.715735 4.210111 9.390186 2.164436 34 H 4.006455 3.298482 3.917984 11.021357 2.202750 35 H 2.762024 5.289911 7.049377 9.265180 2.817257 36 H 4.038945 5.458573 6.746760 11.018849 2.762237 37 H 3.254818 6.374603 7.828948 10.142621 3.496949 38 H 3.747761 1.949212 4.037704 9.598337 1.929526 39 H 5.196232 3.508268 4.763616 11.353377 2.707017 40 H 7.574468 5.860609 5.259353 14.997472 4.724718 41 H 7.517731 5.178752 5.468257 13.819576 4.711137 42 H 6.390439 3.226984 2.153410 12.946194 3.905678 43 H 3.358199 7.254516 8.675270 7.739524 5.764976 44 H 7.139368 2.102542 2.149113 11.998438 4.873259 45 H 4.092919 8.328604 10.065737 5.636324 7.080239 46 H 2.449514 5.703886 7.891939 5.655193 4.724434 47 H 5.836261 9.723351 11.632878 3.489454 8.857170 48 H 4.844467 7.616549 9.834282 3.491472 7.135313 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391992 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801593 2.524179 3.399576 5.990565 5.395924 22 C 3.912919 4.496545 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511366 6.978102 5.317747 3.577390 25 C 5.569735 3.464775 4.004749 6.468801 6.134982 26 C 6.153049 6.667071 8.284597 6.581806 4.721997 27 C 5.197019 5.739600 6.963615 5.365341 4.113424 28 C 7.342566 7.790691 9.377596 7.654228 5.969709 29 C 6.558459 7.010396 8.228370 6.631808 5.498999 30 C 7.519752 7.943255 9.356028 7.678974 6.297372 31 C 8.893008 9.264958 10.649471 8.982349 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863491 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965365 2.862825 3.707339 6.236398 5.560431 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419689 4.447501 4.797094 7.182649 6.979106 45 H 6.339434 6.859021 8.567875 6.881346 4.849448 46 H 4.541339 5.120944 6.101627 4.615342 3.704769 47 H 8.284753 8.705073 10.370770 8.626193 6.868520 48 H 7.023329 7.435338 8.466938 6.967807 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429738 4.095832 6.828477 4.139499 4.715408 22 C 6.643319 7.240935 1.373287 8.005496 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707174 1.467794 9.227311 9.083150 25 C 4.593756 4.088121 7.273500 5.190216 4.735631 26 C 9.101696 9.074454 2.508410 10.468751 10.447219 27 C 8.044970 7.455828 2.477827 9.343352 8.831462 28 C 10.286772 10.054023 3.777593 11.643889 11.437173 29 C 9.360558 8.614039 3.757829 10.638846 9.975591 30 C 10.406315 9.851857 4.267277 11.724800 11.227262 31 C 11.745565 11.060550 5.696124 13.047261 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599302 5.447252 5.719866 34 H 2.911255 4.165832 4.695156 4.192879 5.161618 35 H 4.560456 3.809872 4.072294 5.582879 4.971216 36 H 3.376475 2.978588 5.339539 4.162214 3.832177 37 H 4.562155 4.610650 4.326329 5.529886 5.567504 38 H 3.982753 2.872307 4.854440 5.031120 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593900 7.095298 3.970988 5.093094 43 H 7.561440 8.276812 2.219176 8.915177 9.544867 44 H 5.474728 4.613431 7.991491 5.950039 5.147269 45 H 9.242331 9.483060 2.740982 10.614339 10.832014 46 H 7.264310 6.481469 2.664157 8.516880 7.845680 47 H 11.229210 11.091941 4.655976 12.595954 12.474312 48 H 9.686961 8.682648 4.627605 10.907013 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843997 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229361 7.989390 0.000000 26 C 8.942875 3.031959 11.056215 1.403336 9.161440 27 C 7.959533 3.767475 9.665120 1.403399 7.748947 28 C 9.986190 4.413396 12.144655 2.424900 9.992336 29 C 9.112819 4.950849 10.887346 2.425463 8.710001 30 C 10.065802 5.213669 12.071544 2.799734 9.789878 31 C 11.299264 6.618847 13.330882 4.228607 10.873242 32 H 4.795751 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771212 6.102926 4.611357 3.889071 34 H 2.646912 4.481987 5.145504 5.960034 4.132204 35 H 6.301969 4.868509 5.727063 4.860590 6.450388 36 H 5.962367 5.803518 4.328064 6.373985 6.413523 37 H 6.875244 4.699519 5.950572 5.373747 7.496200 38 H 3.673776 5.579380 5.080086 5.528066 3.133725 39 H 4.563265 7.204544 3.375758 7.307363 4.117124 40 H 4.626098 8.524114 2.163803 9.959936 5.920999 41 H 5.528896 9.387550 2.146254 9.745198 5.216015 42 H 1.080780 6.910113 4.801637 8.229428 3.148697 43 H 7.575065 1.081149 9.802909 2.946119 8.440435 44 H 3.133947 8.478232 5.777509 8.570697 1.081153 45 H 9.127143 2.741353 11.320251 2.164144 9.570477 46 H 7.298187 4.026468 8.742686 2.147550 6.977948 47 H 10.871474 5.079610 13.145597 3.409910 10.937040 48 H 9.411536 5.892237 11.021965 3.410703 8.778478 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716862 4.881123 6.806506 6.118982 6.982071 34 H 7.005538 6.401263 8.222842 7.712956 8.537674 35 H 6.182628 4.658057 7.120291 5.838391 6.975640 36 H 7.659270 6.337912 8.712954 7.571482 8.677679 37 H 6.512113 5.578483 7.609182 6.822892 7.747792 38 H 6.868412 5.147555 7.712172 6.221510 7.433774 39 H 8.701835 6.876630 9.572261 7.940955 9.237193 40 H 11.144829 10.183098 12.369355 11.506576 12.538430 41 H 11.132194 9.361910 12.046648 10.424372 11.727799 42 H 9.263510 8.506277 10.389198 9.717868 10.598494 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745327 8.179761 10.467794 9.021903 10.139078 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295761 3.306841 0.000000 34 H 9.899850 2.580934 1.778833 0.000000 35 H 8.215297 3.061753 4.278842 4.722918 0.000000 36 H 9.952644 2.503040 4.740265 4.524237 1.775893 37 H 9.054285 2.485512 4.903848 4.855916 1.774415 38 H 8.597622 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624586 3.483936 40 H 13.887840 4.520671 6.126478 4.665777 6.465096 41 H 12.858146 5.798296 6.571792 6.165766 5.526661 42 H 11.880039 4.722941 3.644495 2.545670 6.708019 43 H 6.628306 5.173742 4.587995 5.247686 5.931135 44 H 11.127760 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844419 5.935929 7.032773 6.641449 46 H 4.599186 5.558222 4.377724 5.886541 3.815900 47 H 2.672599 8.958689 7.704860 9.070999 8.136019 48 H 2.673288 8.038523 6.602062 8.237492 6.064645 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115728 4.659056 2.402310 0.000000 40 H 4.978537 6.192727 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196420 7.013971 4.498290 5.230509 4.220467 43 H 6.849893 5.676920 6.556546 8.259592 9.368174 44 H 7.089119 8.242356 3.652965 4.475309 6.711778 45 H 7.968152 6.712032 7.407136 9.221834 11.202934 46 H 5.510571 4.979388 4.222098 5.847599 9.407375 47 H 9.698070 8.517399 8.749452 10.635288 13.285135 48 H 7.819041 7.243669 6.302722 7.904243 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430401 7.574255 0.000000 44 H 5.422338 4.165623 9.274281 0.000000 45 H 11.588951 9.326904 2.285507 10.236692 0.000000 46 H 8.331786 7.907922 4.774907 7.380389 4.298009 47 H 13.104228 11.229858 4.720163 11.421572 2.460729 48 H 10.349790 10.106282 6.331248 8.969477 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572707358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029740341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1516 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000882 -0.000001359 -0.000001070 2 9 0.000000599 -0.000000846 0.000000725 3 9 -0.000000511 0.000000915 0.000001960 4 8 -0.000000387 0.000000625 0.000000469 5 7 0.000000364 -0.000000367 0.000001829 6 7 0.000000072 -0.000000156 -0.000001072 7 7 -0.000000046 0.000000230 0.000002108 8 7 0.000000359 -0.000000251 0.000003155 9 7 -0.000000616 0.000000675 -0.000002430 10 6 -0.000000051 0.000000076 0.000000387 11 6 0.000000062 -0.000000152 -0.000000503 12 6 0.000000383 -0.000000554 0.000000920 13 6 -0.000000184 0.000000291 0.000000855 14 6 -0.000000361 0.000000476 -0.000001025 15 6 0.000000314 -0.000000533 -0.000000893 16 6 0.000000162 -0.000000162 0.000000940 17 6 -0.000000581 0.000000982 0.000001120 18 6 0.000000349 -0.000000623 -0.000001400 19 6 0.000000079 0.000000020 0.000001364 20 6 -0.000000724 0.000001218 0.000001458 21 6 0.000000474 -0.000000624 0.000002383 22 6 0.000000820 -0.000001364 -0.000001481 23 6 -0.000000441 0.000000710 0.000001605 24 6 0.000000156 -0.000000361 -0.000001626 25 6 -0.000000096 0.000000253 0.000002832 26 6 0.000000388 -0.000000764 -0.000002100 27 6 -0.000000271 0.000000300 -0.000001384 28 6 0.000000217 -0.000000532 -0.000002203 29 6 -0.000000569 0.000000590 -0.000001674 30 6 -0.000000289 0.000000160 -0.000002016 31 6 -0.000000204 0.000000524 -0.000002381 32 1 0.000000331 -0.000000531 -0.000000493 33 1 0.000000454 -0.000000626 0.000000685 34 1 0.000000717 -0.000001002 0.000000833 35 1 -0.000000611 0.000000850 -0.000001047 36 1 -0.000000510 0.000000724 -0.000000751 37 1 -0.000000270 0.000000295 -0.000001662 38 1 -0.000000417 0.000000681 0.000000984 39 1 -0.000000866 0.000001368 0.000000979 40 1 0.000000297 -0.000000359 0.000001440 41 1 -0.000001084 0.000001751 0.000001662 42 1 0.000000846 -0.000001089 0.000002345 43 1 0.000001091 -0.000001789 -0.000001668 44 1 -0.000000289 0.000000666 0.000003285 45 1 0.000000772 -0.000001278 -0.000002284 46 1 -0.000000460 0.000000627 -0.000001062 47 1 0.000000442 -0.000000804 -0.000002648 48 1 -0.000000794 0.000001122 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000025 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= 5.00D-12 DEPred=-1.26D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.33107852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 -0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12567 0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00000 -0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 -0.00000 0.00000 -0.00000 -0.00000 3.00494 D9 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94246 -0.00000 0.00000 -0.00001 -0.00001 1.94246 D14 -2.26214 0.00000 0.00000 -0.00001 -0.00001 -2.26215 D15 -0.19338 -0.00000 0.00000 -0.00001 -0.00001 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00000 0.00000 -2.99234 D19 0.15688 0.00000 0.00000 0.00001 0.00001 0.15689 D20 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12716 0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13932 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-0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96344 -0.00000 0.00000 -0.00004 -0.00004 -2.96348 D90 0.18049 -0.00000 0.00000 -0.00004 -0.00004 0.18045 D91 0.19369 -0.00000 0.00000 -0.00004 -0.00004 0.19365 D92 -2.94556 -0.00000 0.00000 -0.00004 -0.00004 -2.94560 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? 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=-9.057424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645133 2.625601 2 9 0 -3.560383 -0.997026 1.758465 3 9 0 -6.956537 -0.901355 -1.468945 4 8 0 -0.770051 0.266337 -1.211782 5 7 0 -2.127417 1.985369 0.758445 6 7 0 1.553465 -1.072887 0.258503 7 7 0 -1.847158 2.694289 -0.356564 8 7 0 -3.715136 3.485894 0.629594 9 7 0 8.604804 0.948088 -1.738062 10 6 0 -1.495739 -0.219741 -0.106952 11 6 0 -0.874991 -1.587785 0.300826 12 6 0 -1.371150 0.792302 1.060043 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802827 -2.540056 -0.894126 15 6 0 0.486435 -1.413597 0.912336 16 6 0 -3.933701 -0.792077 0.472930 17 6 0 -3.419118 -0.217999 -1.772634 18 6 0 2.652042 -0.969275 1.079840 19 6 0 -5.274920 -0.960549 0.168009 20 6 0 -4.754760 -0.376489 -2.130782 21 6 0 -3.248280 2.459369 1.322253 22 6 0 2.407036 -1.242428 2.403198 23 6 0 -5.662748 -0.745291 -1.148041 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827856 3.582710 -0.387815 26 6 0 5.135988 -0.650109 1.222207 27 6 0 3.975505 -0.100875 -0.826454 28 6 0 6.337635 -0.258586 0.653768 29 6 0 5.172014 0.291831 -1.406249 30 6 0 6.360799 0.216230 -0.666400 31 6 0 7.597641 0.619466 -1.257422 32 1 0 -1.535686 -2.012695 1.063684 33 1 0 -0.318984 1.059882 1.182464 34 1 0 -1.749378 0.384426 1.996084 35 1 0 -0.130768 -2.138344 -1.653806 36 1 0 -1.793455 -2.675385 -1.336233 37 1 0 -0.427952 -3.516440 -0.576270 38 1 0 -0.979132 1.217325 -1.286370 39 1 0 -2.686996 0.064210 -2.521123 40 1 0 -5.989051 -1.246856 0.931382 41 1 0 -5.092929 -0.218761 -3.149161 42 1 0 -3.672767 2.036710 2.221840 43 1 0 3.089896 -1.218576 3.241062 44 1 0 -2.894431 4.325751 -1.170342 45 1 0 5.135243 -1.030735 2.238687 46 1 0 3.048582 -0.045160 -1.387244 47 1 0 7.260727 -0.322549 1.220861 48 1 0 5.194288 0.658948 -2.427382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550895 4.266661 6.300971 0.000000 5 N 4.998580 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058429 4.811629 7 N 5.874074 4.586316 6.346006 2.790432 1.350688 8 N 7.092962 4.625458 5.844527 4.736004 2.188384 9 N 9.346485 12.806285 15.673167 9.414333 11.067478 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594500 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423249 2.826810 14 C 3.952461 4.125687 6.394052 2.824504 4.996500 15 C 1.749860 4.155262 7.831394 2.985433 4.290557 16 C 5.230959 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615595 2.750762 3.595787 18 C 2.537307 6.249442 9.941112 4.299883 5.628184 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389888 4.115561 2.358248 4.139528 4.563873 21 C 5.881045 3.497764 5.730307 4.168013 1.341226 22 C 1.713114 6.007161 10.138358 5.043643 5.803891 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616407 11.075405 5.078021 6.588546 25 C 7.018626 5.110489 6.190451 3.988961 2.087109 26 C 4.704941 8.719793 12.390907 6.453331 7.740664 27 C 4.966002 8.017138 10.980123 4.775315 6.641535 28 C 6.079132 9.986812 13.477910 7.367159 8.758048 29 C 6.285010 9.377170 12.187263 5.945302 7.799723 30 C 6.760638 10.285029 13.388223 7.151852 8.786914 31 C 8.185520 11.670909 14.634949 8.375265 10.025277 32 H 2.798284 2.369325 6.085631 3.310276 4.053127 33 H 3.249179 3.881921 7.411715 2.562340 2.075271 34 H 3.285812 2.290111 6.385465 3.356103 2.058564 35 H 4.398231 4.970760 6.939412 2.527164 5.177893 36 H 4.823027 3.939045 5.460971 3.117141 5.120726 37 H 3.893265 4.648715 7.089285 3.851014 5.910969 38 H 5.148865 4.564781 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330216 3.841816 40 H 6.966789 2.577773 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377902 42 H 5.774120 3.070977 5.747805 4.832156 2.128911 43 H 2.450278 6.817139 11.100252 6.077168 6.606740 44 H 7.961939 6.111739 6.626650 4.581872 3.128245 45 H 4.438191 8.708941 12.648099 6.961367 8.002140 46 H 4.890285 7.381053 10.042019 3.835333 5.959698 47 H 6.784024 10.855430 14.481045 8.411774 9.678718 48 H 7.108609 9.844177 12.288030 6.099604 8.094212 6 7 8 9 10 6 N 0.000000 7 N 5.112158 0.000000 8 N 6.976987 2.255767 0.000000 9 N 7.602104 10.686499 12.799499 0.000000 10 C 3.187328 2.945738 4.381775 10.297830 0.000000 11 C 2.482803 4.439981 5.823807 10.022686 1.556649 12 C 3.560165 2.418867 3.596525 10.362110 1.549720 13 C 4.629038 3.311613 4.122954 11.725941 1.531752 14 C 3.005537 5.364511 6.864061 10.068908 2.546298 15 C 1.296971 4.891881 6.460507 8.860591 2.528489 16 C 5.498529 4.146863 4.286414 12.850321 2.570504 17 C 5.439020 3.599686 4.424607 12.080383 2.544383 18 C 1.375573 5.977270 7.784100 6.859462 4.378854 19 C 6.829908 5.038112 4.734643 14.139403 3.860907 20 C 6.781398 4.586031 4.859886 13.430811 3.839489 21 C 6.055175 2.199263 1.323437 12.334711 3.505946 22 C 2.314529 6.419672 7.936226 7.769217 4.751673 23 C 7.359308 5.197680 4.985589 14.379802 4.327128 24 C 2.448262 6.698673 8.664246 5.391958 5.478789 25 C 6.425596 1.323645 1.353426 11.809746 4.038819 26 C 3.733891 7.902016 9.787753 4.832195 6.777292 27 C 2.826343 6.475890 8.609933 4.833400 5.519631 28 C 4.869046 8.759628 10.727531 3.509554 7.870321 29 C 4.210433 7.492825 9.660649 3.510672 6.812401 30 C 5.062384 8.579472 10.672149 2.592225 7.888488 31 C 6.457100 9.711883 11.821851 1.163351 9.204206 32 H 3.327824 4.926441 5.930676 10.929115 2.141651 33 H 2.984706 2.715734 4.210113 9.390205 2.164435 34 H 4.006460 3.298482 3.917985 11.021372 2.202751 35 H 2.762021 5.289913 7.049373 9.265170 2.817257 36 H 4.038943 5.458574 6.746754 11.018839 2.762237 37 H 3.254813 6.374604 7.828944 10.142605 3.496949 38 H 3.747766 1.949214 4.037703 9.598350 1.929525 39 H 5.196231 3.508271 4.763613 11.353377 2.707017 40 H 7.574470 5.860607 5.259343 14.997477 4.724718 41 H 7.517729 5.178753 5.468251 13.819573 4.711136 42 H 6.390445 3.226984 2.153410 12.946222 3.905674 43 H 3.358199 7.254511 8.675267 7.739529 5.764973 44 H 7.139375 2.102542 2.149113 11.998472 4.873257 45 H 4.092926 8.328569 10.065700 5.636323 7.080230 46 H 2.449506 5.703960 7.892012 5.655194 4.724455 47 H 5.836264 9.723331 11.632859 3.489454 8.857164 48 H 4.844463 7.616618 9.834356 3.491473 7.135331 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887634 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391995 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826876 20 C 4.736303 4.795441 2.440053 4.672057 6.148682 21 C 4.801590 2.524179 3.399571 5.990561 5.395924 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186954 6.519528 24 C 4.923101 5.511373 6.978104 5.317744 3.577391 25 C 5.569733 3.464775 4.004744 6.468799 6.134982 26 C 6.153052 6.667061 8.284594 6.581816 4.721999 27 C 5.197016 5.739631 6.963624 5.365319 4.113421 28 C 7.342569 7.790687 9.377594 7.654233 5.969711 29 C 6.558455 7.010426 8.228378 6.631786 5.498997 30 C 7.519751 7.943268 9.356031 7.678966 6.297372 31 C 8.893007 9.264974 10.649475 8.982340 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615295 34 H 2.743732 1.088849 2.863494 4.219226 3.066962 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884111 2.130352 3.602695 4.903389 40 H 5.164054 5.049726 3.426894 5.648165 6.477661 41 H 5.618509 5.708877 3.426470 5.373878 7.003763 42 H 4.965360 2.862824 3.707333 6.236392 5.560430 43 H 4.949912 5.357369 7.149925 5.830899 3.498429 44 H 6.419687 4.447501 4.797090 7.182647 6.979106 45 H 6.339441 6.858995 8.567869 6.881370 4.849454 46 H 4.541332 5.120995 6.101641 4.615304 3.704765 47 H 8.284757 8.705060 10.370766 8.626205 6.868523 48 H 7.023324 7.435381 8.466950 6.967775 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429730 4.095828 6.828482 4.139491 4.715403 22 C 6.643319 7.240932 1.373287 8.005496 8.520455 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875239 7.707174 1.467794 9.227313 9.083150 25 C 4.593750 4.088117 7.273504 5.190209 4.735626 26 C 9.101694 9.074450 2.508411 10.468749 10.447215 27 C 8.044980 7.455832 2.477827 9.343359 8.831465 28 C 10.286771 10.054020 3.777593 11.643889 11.437170 29 C 9.360567 8.614042 3.757830 10.638852 9.975593 30 C 10.406320 9.851858 4.267277 11.724803 11.227261 31 C 11.745570 11.060551 5.696125 13.047265 12.423224 32 H 2.754882 3.848760 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599306 5.447252 5.719866 34 H 2.911258 4.165835 4.695158 4.192882 5.161621 35 H 4.560454 3.809868 4.072293 5.582876 4.971212 36 H 3.376473 2.978585 5.339538 4.162211 3.832174 37 H 4.562154 4.610648 4.326327 5.529885 5.567501 38 H 3.982752 2.872306 4.854440 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335986 4.593895 7.095302 3.970979 5.093089 43 H 7.561440 8.276809 2.219177 8.915176 9.544865 44 H 5.474723 4.613428 7.991495 5.950032 5.147264 45 H 9.242326 9.483055 2.740983 10.614335 10.832011 46 H 7.264324 6.481477 2.664157 8.516891 7.845685 47 H 11.229206 11.091936 4.655977 12.595951 12.474308 48 H 9.686974 8.682655 4.627605 10.907022 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711884 8.830621 0.000000 24 C 7.844009 2.536932 9.742247 0.000000 25 C 2.088776 7.646947 5.229355 7.989402 0.000000 26 C 8.942864 3.031957 11.056213 1.403336 9.161427 27 C 7.959577 3.767478 9.665124 1.403399 7.748995 28 C 9.986186 4.413396 12.144653 2.424900 9.992331 29 C 9.112864 4.950853 10.887349 2.425464 8.710052 30 C 10.065824 5.213671 12.071545 2.799734 9.789902 31 C 11.299290 6.618849 13.330883 4.228608 10.873271 32 H 4.795747 4.234698 4.850844 5.688860 5.923269 33 H 3.249443 3.771207 6.102927 4.611366 3.889071 34 H 2.646912 4.481983 5.145508 5.960040 4.132204 35 H 6.301966 4.868510 5.727059 4.860586 6.450386 36 H 5.962362 5.803520 4.328060 6.373982 6.413519 37 H 6.875240 4.699522 5.950570 5.373741 7.496198 38 H 3.673775 5.579375 5.080085 5.528070 3.133725 39 H 4.563263 7.204540 3.375758 7.307361 4.117122 40 H 4.626090 8.524115 2.163803 9.959939 5.920992 41 H 5.528892 9.387548 2.146254 9.745196 5.216011 42 H 1.080780 6.910111 4.801630 8.229439 3.148697 43 H 7.575063 1.081149 9.802908 2.946121 8.440431 44 H 3.133947 8.478229 5.777503 8.570708 1.081153 45 H 9.127110 2.741349 11.320248 2.164144 9.570441 46 H 7.298254 4.026473 8.742693 2.147549 6.978024 47 H 10.871457 5.079608 13.145593 3.409910 10.937019 48 H 9.411601 5.892242 11.021970 3.410703 8.778554 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131958 8.076764 7.510303 8.385451 33 H 5.716850 4.881162 6.806501 6.119019 6.982088 34 H 7.005527 6.401291 8.222837 7.712983 8.537686 35 H 6.182638 4.658033 7.120297 5.838367 6.975631 36 H 7.659279 6.337892 8.712959 7.571462 8.677672 37 H 6.512127 5.578450 7.609190 6.822859 7.747780 38 H 6.868403 5.147582 7.712167 6.221536 7.433784 39 H 8.701831 6.876633 9.572257 7.940958 9.237192 40 H 11.144828 10.183106 12.369355 11.506584 12.538435 41 H 11.132190 9.361910 12.046645 10.424371 11.727796 42 H 9.263500 8.506317 10.389195 9.717910 10.598515 43 H 2.930089 4.310248 4.261863 5.311689 5.293934 44 H 9.745312 8.179811 10.467788 9.021957 10.139103 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295779 3.306841 0.000000 34 H 9.899864 2.580934 1.778833 0.000000 35 H 8.215287 3.061753 4.278843 4.722919 0.000000 36 H 9.952635 2.503039 4.740265 4.524237 1.775893 37 H 9.054271 2.485512 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299987 4.507261 4.624589 3.483933 40 H 13.887845 4.520672 6.126479 4.665780 6.465093 41 H 12.858144 5.798296 6.571792 6.165769 5.526656 42 H 11.880064 4.722935 3.644497 2.545669 6.708014 43 H 6.628311 5.173742 4.587991 5.247681 5.931136 44 H 11.127790 6.856600 4.778549 5.183768 7.046708 45 H 4.583595 6.844426 5.935897 7.032748 6.641473 46 H 4.599187 5.558215 4.377786 5.886584 3.815854 47 H 2.672599 8.958693 7.704843 9.070985 8.136032 48 H 2.673289 8.038518 6.602113 8.237530 6.064609 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115727 4.659054 2.402309 0.000000 40 H 4.978534 6.192726 6.007488 4.954014 0.000000 41 H 4.495356 6.265498 4.738740 2.502601 4.302423 42 H 6.196413 7.013965 4.498289 5.230506 4.220457 43 H 6.849894 5.676922 6.556542 8.259588 9.368175 44 H 7.089116 8.242354 3.652965 4.475307 6.711771 45 H 7.968173 6.712067 7.407117 9.221829 11.202932 46 H 5.510536 4.979332 4.222146 5.847607 9.407386 47 H 9.698082 8.517417 8.749440 10.635282 13.285134 48 H 7.819011 7.243622 6.302761 7.904248 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430398 7.574253 0.000000 44 H 5.422334 4.165623 9.274277 0.000000 45 H 11.588947 9.326872 2.285494 10.236655 0.000000 46 H 8.331788 7.907983 4.774916 7.380469 4.298010 47 H 13.104224 11.229842 4.720159 11.421550 2.460728 48 H 10.349790 10.106342 6.331257 8.969558 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572884270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029917034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1516 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 263 162. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000903 -0.000001537 -0.000001144 2 9 0.000000561 -0.000000847 0.000000705 3 9 -0.000000657 0.000000899 0.000001922 4 8 -0.000000421 0.000000637 0.000000315 5 7 -0.000000009 -0.000000281 0.000001791 6 7 0.000000049 -0.000000268 -0.000001045 7 7 0.000000044 0.000000095 0.000001901 8 7 0.000000213 -0.000000413 0.000003034 9 7 -0.000000637 0.000000660 -0.000002431 10 6 -0.000000084 0.000000014 0.000000562 11 6 0.000000095 -0.000000092 -0.000000560 12 6 0.000000483 -0.000000507 0.000000854 13 6 -0.000000180 0.000000339 0.000000710 14 6 -0.000000370 0.000000429 -0.000001001 15 6 0.000000329 -0.000000369 -0.000000848 16 6 0.000000218 -0.000000173 0.000001038 17 6 -0.000000550 0.000001005 0.000001167 18 6 0.000000292 -0.000000687 -0.000001419 19 6 -0.000000041 0.000000028 0.000001293 20 6 -0.000000800 0.000001182 0.000001470 21 6 0.000000767 -0.000000621 0.000002562 22 6 0.000000798 -0.000001238 -0.000001345 23 6 -0.000000188 0.000000747 0.000001659 24 6 0.000000240 -0.000000388 -0.000001650 25 6 0.000000032 0.000000373 0.000003074 26 6 0.000000487 -0.000000752 -0.000002112 27 6 -0.000000314 0.000000349 -0.000001415 28 6 0.000000164 -0.000000508 -0.000002351 29 6 -0.000000359 0.000000602 -0.000001545 30 6 -0.000000218 0.000000176 -0.000002080 31 6 -0.000000390 0.000000495 -0.000002287 32 1 0.000000344 -0.000000547 -0.000000472 33 1 0.000000433 -0.000000592 0.000000704 34 1 0.000000663 -0.000001037 0.000000796 35 1 -0.000000613 0.000000860 -0.000001033 36 1 -0.000000511 0.000000720 -0.000000752 37 1 -0.000000271 0.000000294 -0.000001676 38 1 -0.000000383 0.000000706 0.000001019 39 1 -0.000000850 0.000001358 0.000001007 40 1 0.000000330 -0.000000361 0.000001462 41 1 -0.000001087 0.000001748 0.000001668 42 1 0.000000795 -0.000001034 0.000002314 43 1 0.000001128 -0.000001750 -0.000001696 44 1 -0.000000298 0.000000660 0.000003261 45 1 0.000000744 -0.000001327 -0.000002279 46 1 -0.000000478 0.000000646 -0.000001065 47 1 0.000000426 -0.000000830 -0.000002654 48 1 -0.000000827 0.000001136 -0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001112 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 0.000000033 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= -1.73D-11 DEPred=-9.06D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.75635419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.801781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645146 2.625603 2 9 0 -3.560380 -0.997020 1.758469 3 9 0 -6.956542 -0.901353 -1.468932 4 8 0 -0.770053 0.266321 -1.211791 5 7 0 -2.127410 1.985370 0.758428 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847150 2.694281 -0.356587 8 7 0 -3.715116 3.485908 0.629578 9 7 0 8.604795 0.948118 -1.738051 10 6 0 -1.495739 -0.219748 -0.106956 11 6 0 -0.874993 -1.587790 0.300830 12 6 0 -1.371146 0.792302 1.060032 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802832 -2.540069 -0.894117 15 6 0 0.486434 -1.413602 0.912339 16 6 0 -3.933701 -0.792075 0.472935 17 6 0 -3.419122 -0.218009 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960545 0.168018 20 6 0 -4.754765 -0.376497 -2.130777 21 6 0 -3.248263 2.459383 1.322241 22 6 0 2.407036 -1.242436 2.403199 23 6 0 -5.662752 -0.745291 -1.148032 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827840 3.582711 -0.387836 26 6 0 5.135991 -0.650145 1.222196 27 6 0 3.975495 -0.100833 -0.826437 28 6 0 6.337637 -0.258615 0.653759 29 6 0 5.172003 0.291881 -1.406229 30 6 0 6.360794 0.216245 -0.666393 31 6 0 7.597634 0.619489 -1.257412 32 1 0 -1.535688 -2.012695 1.063691 33 1 0 -0.318979 1.059879 1.182452 34 1 0 -1.749376 0.384432 1.996075 35 1 0 -0.130771 -2.138362 -1.653798 36 1 0 -1.793460 -2.675398 -1.336223 37 1 0 -0.427958 -3.516451 -0.576255 38 1 0 -0.979129 1.217310 -1.286383 39 1 0 -2.687001 0.064194 -2.521125 40 1 0 -5.989051 -1.246847 0.931394 41 1 0 -5.092936 -0.218772 -3.149156 42 1 0 -3.672749 2.036734 2.221833 43 1 0 3.089898 -1.218584 3.241061 44 1 0 -2.894414 4.325747 -1.170368 45 1 0 5.135250 -1.030808 2.238663 46 1 0 3.048568 -0.045090 -1.387217 47 1 0 7.260733 -0.322607 1.220842 48 1 0 5.194271 0.659032 -2.427350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998593 3.456608 6.051018 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811621 7 N 5.874086 4.586319 6.346005 2.790430 1.350688 8 N 7.092974 4.625471 5.844540 4.736007 2.188384 9 N 9.346484 12.806276 15.673167 9.414328 11.067453 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594513 2.912427 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826810 14 C 3.952456 4.125686 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831395 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249438 9.941112 4.299885 5.628180 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881057 3.497776 5.730317 4.168017 1.341225 22 C 1.713114 6.007160 10.138360 5.043650 5.803896 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616402 11.075405 5.078021 6.588536 25 C 7.018639 5.110497 6.190459 3.988963 2.087109 26 C 4.704941 8.719793 12.390909 6.453337 7.740673 27 C 4.966001 8.017126 10.980121 4.775304 6.641497 28 C 6.079131 9.986810 13.477912 7.367163 8.758050 29 C 6.285008 9.377159 12.187262 5.945292 7.799684 30 C 6.760637 10.285021 13.388223 7.151849 8.786895 31 C 8.185519 11.670901 14.634949 8.375261 10.025254 32 H 2.798282 2.369323 6.085632 3.310276 4.053128 33 H 3.249192 3.881921 7.411714 2.562343 2.075272 34 H 3.285826 2.290110 6.385460 3.356103 2.058563 35 H 4.398227 4.970760 6.939417 2.527164 5.177893 36 H 4.823023 3.939046 5.460976 3.117139 5.120727 37 H 3.893255 4.648714 7.089289 3.851013 5.910969 38 H 5.148874 4.564783 6.344409 0.976553 2.467736 39 H 6.424231 4.494874 4.502041 2.330214 3.841813 40 H 6.966788 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377900 42 H 5.774132 3.070993 5.747817 4.832161 2.128912 43 H 2.450279 6.817138 11.100254 6.077175 6.606746 44 H 7.961952 6.111747 6.626658 4.581873 3.128245 45 H 4.438191 8.708945 12.648101 6.961378 8.002166 46 H 4.890284 7.381037 10.042016 3.835312 5.959640 47 H 6.784024 10.855431 14.481048 8.411782 9.678730 48 H 7.108607 9.844162 12.288028 6.099588 8.094157 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686472 12.799463 0.000000 10 C 3.187325 2.945738 4.381780 10.297824 0.000000 11 C 2.482803 4.439980 5.823812 10.022686 1.556649 12 C 3.560158 2.418867 3.596525 10.362092 1.549720 13 C 4.629037 3.311613 4.122963 11.725936 1.531752 14 C 3.005541 5.364509 6.864068 10.068918 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498527 4.146864 4.286427 12.850316 2.570504 17 C 5.439020 3.599683 4.424616 12.080382 2.544383 18 C 1.375573 5.977267 7.784093 6.859462 4.378854 19 C 6.829907 5.038113 4.734657 14.139399 3.860908 20 C 6.781399 4.586028 4.859897 13.430811 3.839489 21 C 6.055168 2.199263 1.323437 12.334679 3.505951 22 C 2.314530 6.419678 7.936228 7.769215 4.751676 23 C 7.359308 5.197678 4.985602 14.379800 4.327128 24 C 2.448262 6.698663 8.664232 5.391958 5.478786 25 C 6.425588 1.323645 1.353425 11.809712 4.038822 26 C 3.733888 7.902026 9.787759 4.832195 6.777295 27 C 2.826346 6.475849 8.609888 4.833400 5.519619 28 C 4.869044 8.759631 10.727528 3.509554 7.870322 29 C 4.210436 7.492782 9.660600 3.510671 6.812390 30 C 5.062384 8.579451 10.672121 2.592225 7.888483 31 C 6.457101 9.711859 11.821818 1.163351 9.204200 32 H 3.327824 4.926441 5.930682 10.929116 2.141651 33 H 2.984697 2.715735 4.210110 9.390185 2.164436 34 H 4.006455 3.298482 3.917984 11.021357 2.202750 35 H 2.762025 5.289911 7.049379 9.265181 2.817257 36 H 4.038946 5.458573 6.746763 11.018849 2.762237 37 H 3.254819 6.374603 7.828951 10.142621 3.496949 38 H 3.747761 1.949212 4.037705 9.598337 1.929526 39 H 5.196233 3.508266 4.763619 11.353378 2.707016 40 H 7.574467 5.860608 5.259357 14.997472 4.724718 41 H 7.517731 5.178750 5.468260 13.819576 4.711136 42 H 6.390438 3.226984 2.153410 12.946191 3.905681 43 H 3.358199 7.254518 8.675269 7.739525 5.764977 44 H 7.139367 2.102542 2.149113 11.998436 4.873260 45 H 4.092920 8.328597 10.065726 5.636324 7.080238 46 H 2.449512 5.703894 7.891946 5.655193 4.724436 47 H 5.836262 9.723345 11.632869 3.489455 8.857168 48 H 4.844467 7.616555 9.834287 3.491472 7.135315 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391992 5.858031 4.277853 2.217054 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801594 2.524179 3.399579 5.990568 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511365 6.978102 5.317748 3.577390 25 C 5.569736 3.464775 4.004751 6.468803 6.134982 26 C 6.153050 6.667067 8.284596 6.581809 4.721997 27 C 5.197019 5.739602 6.963616 5.365339 4.113423 28 C 7.342567 7.790688 9.377595 7.654230 5.969709 29 C 6.558458 7.010397 8.228371 6.631806 5.498999 30 C 7.519752 7.943254 9.356028 7.678975 6.297372 31 C 8.893008 9.264957 10.649471 8.982350 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863490 4.219225 3.066962 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738430 3.884109 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708875 3.426470 5.373883 7.003765 42 H 4.965367 2.862825 3.707344 6.236401 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419690 4.447502 4.797096 7.182650 6.979107 45 H 6.339436 6.859016 8.567874 6.881351 4.849449 46 H 4.541338 5.120950 6.101629 4.615338 3.704769 47 H 8.284754 8.705069 10.370769 8.626196 6.868520 48 H 7.023328 7.435342 8.466939 6.967804 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429742 4.095835 6.828475 4.139503 4.715411 22 C 6.643319 7.240936 1.373287 8.005496 8.520457 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875236 7.707175 1.467795 9.227311 9.083151 25 C 4.593758 4.088123 7.273499 5.190218 4.735632 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044971 7.455829 2.477827 9.343353 8.831463 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360559 8.614039 3.757829 10.638846 9.975592 30 C 10.406315 9.851858 4.267277 11.724800 11.227262 31 C 11.745565 11.060550 5.696124 13.047261 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599302 5.447252 5.719866 34 H 2.911254 4.165831 4.695156 4.192877 5.161617 35 H 4.560456 3.809873 4.072294 5.582880 4.971217 36 H 3.376476 2.978589 5.339539 4.162215 3.832179 37 H 4.562155 4.610652 4.326329 5.529887 5.567506 38 H 3.982753 2.872307 4.854440 5.031120 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.336001 4.593904 7.095296 3.970994 5.093099 43 H 7.561440 8.276813 2.219177 8.915177 9.544868 44 H 5.474730 4.613433 7.991490 5.950040 5.147270 45 H 9.242330 9.483060 2.740982 10.614338 10.832014 46 H 7.264312 6.481471 2.664158 8.516882 7.845682 47 H 11.229208 11.091941 4.655976 12.595953 12.474312 48 H 9.686962 8.682649 4.627605 10.907014 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711894 8.830622 0.000000 24 C 7.843995 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229362 7.989389 0.000000 26 C 8.942869 3.031959 11.056215 1.403336 9.161434 27 C 7.959536 3.767475 9.665121 1.403399 7.748950 28 C 9.986184 4.413396 12.144655 2.424900 9.992331 29 C 9.112821 4.950850 10.887346 2.425464 8.710004 30 C 10.065799 5.213669 12.071544 2.799734 9.789876 31 C 11.299261 6.618848 13.330882 4.228608 10.873240 32 H 4.795753 4.234697 4.850844 5.688860 5.923273 33 H 3.249440 3.771212 6.102926 4.611356 3.889071 34 H 2.646911 4.481988 5.145502 5.960034 4.132204 35 H 6.301971 4.868509 5.727064 4.860590 6.450389 36 H 5.962371 5.803518 4.328065 6.373986 6.413525 37 H 6.875246 4.699519 5.950574 5.373748 7.496202 38 H 3.673777 5.579380 5.080085 5.528066 3.133726 39 H 4.563267 7.204545 3.375758 7.307363 4.117125 40 H 4.626102 8.524114 2.163803 9.959936 5.921001 41 H 5.528899 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910112 4.801642 8.229426 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440436 44 H 3.133947 8.478233 5.777510 8.570696 1.081153 45 H 9.127133 2.741352 11.320251 2.164144 9.570468 46 H 7.298194 4.026469 8.742687 2.147550 6.977956 47 H 10.871465 5.079609 13.145596 3.409910 10.937032 48 H 9.411540 5.892238 11.021966 3.410703 8.778484 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716858 4.881126 6.806503 6.118985 6.982071 34 H 7.005535 6.401266 8.222840 7.712958 8.537674 35 H 6.182630 4.658055 7.120293 5.838389 6.975641 36 H 7.659272 6.337910 8.712956 7.571481 8.677680 37 H 6.512116 5.578480 7.609185 6.822889 7.747793 38 H 6.868410 5.147558 7.712170 6.221512 7.433773 39 H 8.701835 6.876631 9.572261 7.940956 9.237193 40 H 11.144828 10.183099 12.369354 11.506576 12.538430 41 H 11.132194 9.361911 12.046649 10.424372 11.727799 42 H 9.263504 8.506279 10.389192 9.717869 10.598491 43 H 2.930092 4.310242 4.261863 5.311682 5.293930 44 H 9.745321 8.179765 10.467788 9.021906 10.139076 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295760 3.306841 0.000000 34 H 9.899850 2.580934 1.778833 0.000000 35 H 8.215297 3.061753 4.278842 4.722917 0.000000 36 H 9.952644 2.503040 4.740265 4.524236 1.775893 37 H 9.054286 2.485512 4.903848 4.855916 1.774415 38 H 8.597621 4.033056 2.560416 3.472967 3.480695 39 H 10.376851 4.299987 4.507261 4.624585 3.483938 40 H 13.887840 4.520671 6.126478 4.665775 6.465096 41 H 12.858147 5.798297 6.571791 6.165764 5.526663 42 H 11.880036 4.722944 3.644493 2.545669 6.708022 43 H 6.628307 5.173742 4.587996 5.247688 5.931135 44 H 11.127758 6.856603 4.778548 5.183767 7.046711 45 H 4.583596 6.844420 5.935922 7.032769 6.641454 46 H 4.599186 5.558221 4.377731 5.886546 3.815894 47 H 2.672600 8.958690 7.704854 9.070996 8.136023 48 H 2.673289 8.038523 6.602066 8.237496 6.064641 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115730 4.659058 2.402309 0.000000 40 H 4.978537 6.192727 6.007489 4.954014 0.000000 41 H 4.495362 6.265503 4.738741 2.502602 4.302423 42 H 6.196425 7.013974 4.498291 5.230512 4.220473 43 H 6.849892 5.676919 6.556547 8.259593 9.368174 44 H 7.089121 8.242358 3.652966 4.475310 6.711780 45 H 7.968156 6.712039 7.407133 9.221834 11.202933 46 H 5.510567 4.979381 4.222104 5.847601 9.407377 47 H 9.698073 8.517404 8.749449 10.635288 13.285134 48 H 7.819039 7.243664 6.302726 7.904244 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422339 4.165623 9.274282 0.000000 45 H 11.588951 9.326894 2.285504 10.236684 0.000000 46 H 8.331787 7.907928 4.774909 7.380398 4.298010 47 H 13.104229 11.229849 4.720162 11.421563 2.460729 48 H 10.349791 10.106286 6.331249 8.969484 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571108893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028142099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3553. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1353 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000872 -0.000001283 -0.000001043 2 9 0.000000615 -0.000000847 0.000000748 3 9 -0.000000442 0.000000925 0.000001975 4 8 -0.000000360 0.000000627 0.000000528 5 7 0.000000434 -0.000000507 0.000002050 6 7 0.000000052 -0.000000125 -0.000001113 7 7 0.000000050 0.000000360 0.000002030 8 7 0.000000510 -0.000000308 0.000003281 9 7 -0.000000498 0.000000713 -0.000002484 10 6 -0.000000036 0.000000108 0.000000281 11 6 0.000000026 -0.000000206 -0.000000468 12 6 0.000000382 -0.000000646 0.000000943 13 6 -0.000000219 0.000000262 0.000000968 14 6 -0.000000349 0.000000521 -0.000001044 15 6 0.000000308 -0.000000600 -0.000000928 16 6 0.000000141 -0.000000137 0.000000832 17 6 -0.000000584 0.000000974 0.000001113 18 6 0.000000385 -0.000000602 -0.000001418 19 6 0.000000176 0.000000013 0.000001455 20 6 -0.000000644 0.000001249 0.000001415 21 6 0.000000240 -0.000000470 0.000002232 22 6 0.000000800 -0.000001411 -0.000001465 23 6 -0.000000624 0.000000673 0.000001582 24 6 0.000000188 -0.000000333 -0.000001619 25 6 -0.000000282 0.000000265 0.000002739 26 6 0.000000369 -0.000000783 -0.000002054 27 6 -0.000000246 0.000000305 -0.000001421 28 6 0.000000281 -0.000000466 -0.000002329 29 6 -0.000000455 0.000000588 -0.000001635 30 6 -0.000000162 0.000000215 -0.000002104 31 6 -0.000000577 0.000000390 -0.000002197 32 1 0.000000328 -0.000000518 -0.000000508 33 1 0.000000475 -0.000000632 0.000000675 34 1 0.000000750 -0.000000981 0.000000850 35 1 -0.000000619 0.000000836 -0.000001045 36 1 -0.000000501 0.000000729 -0.000000742 37 1 -0.000000271 0.000000298 -0.000001650 38 1 -0.000000426 0.000000662 0.000000983 39 1 -0.000000880 0.000001369 0.000000963 40 1 0.000000275 -0.000000359 0.000001423 41 1 -0.000001095 0.000001748 0.000001657 42 1 0.000000897 -0.000001118 0.000002323 43 1 0.000001088 -0.000001796 -0.000001669 44 1 -0.000000264 0.000000652 0.000003290 45 1 0.000000767 -0.000001274 -0.000002299 46 1 -0.000000477 0.000000621 -0.000001044 47 1 0.000000416 -0.000000810 -0.000002649 48 1 -0.000000812 0.000001106 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001112 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 0.000000039 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= 4.73D-11 DEPred=-7.80D-12 R=-6.06D+00 Trust test=-6.06D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.84327655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 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-0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.636120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645124 2.625601 2 9 0 -3.560384 -0.997029 1.758461 3 9 0 -6.956533 -0.901357 -1.468953 4 8 0 -0.770051 0.266346 -1.211776 5 7 0 -2.127424 1.985369 0.758455 6 7 0 1.553467 -1.072885 0.258501 7 7 0 -1.847166 2.694294 -0.356552 8 7 0 -3.715150 3.485886 0.629605 9 7 0 8.604810 0.948067 -1.738069 10 6 0 -1.495739 -0.219737 -0.106950 11 6 0 -0.874989 -1.587781 0.300825 12 6 0 -1.371154 0.792303 1.060049 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540049 -0.894130 15 6 0 0.486437 -1.413592 0.912335 16 6 0 -3.933701 -0.792078 0.472927 17 6 0 -3.419116 -0.217993 -1.772635 18 6 0 2.652044 -0.969271 1.079839 19 6 0 -5.274919 -0.960553 0.168004 20 6 0 -4.754757 -0.376485 -2.130785 21 6 0 -3.248291 2.459361 1.322261 22 6 0 2.407036 -1.242420 2.403198 23 6 0 -5.662746 -0.745291 -1.148047 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827868 3.582710 -0.387802 26 6 0 5.135988 -0.650091 1.222212 27 6 0 3.975512 -0.100898 -0.826463 28 6 0 6.337636 -0.258573 0.653772 29 6 0 5.172022 0.291803 -1.406259 30 6 0 6.360804 0.216220 -0.666404 31 6 0 7.597647 0.619449 -1.257427 32 1 0 -1.535684 -2.012694 1.063681 33 1 0 -0.318988 1.059885 1.182470 34 1 0 -1.749380 0.384423 1.996088 35 1 0 -0.130765 -2.138333 -1.653809 36 1 0 -1.793452 -2.675377 -1.336238 37 1 0 -0.427947 -3.516432 -0.576277 38 1 0 -0.979134 1.217334 -1.286363 39 1 0 -2.686994 0.064219 -2.521122 40 1 0 -5.989051 -1.246863 0.931375 41 1 0 -5.092924 -0.218755 -3.149164 42 1 0 -3.672777 2.036696 2.221845 43 1 0 3.089896 -1.218569 3.241062 44 1 0 -2.894445 4.325754 -1.170327 45 1 0 5.135240 -1.030699 2.238700 46 1 0 3.048591 -0.045195 -1.387258 47 1 0 7.260725 -0.322523 1.220870 48 1 0 5.194299 0.658903 -2.427399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550890 4.266661 6.300971 0.000000 5 N 4.998573 3.456601 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811635 7 N 5.874068 4.586313 6.346005 2.790433 1.350688 8 N 7.092956 4.625451 5.844520 4.736004 2.188384 9 N 9.346486 12.806291 15.673169 9.414338 11.067497 10 C 3.817422 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594494 2.912425 6.360880 2.408141 1.444407 13 C 4.996165 2.372487 4.137592 2.423249 2.826809 14 C 3.952464 4.125687 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831393 2.985432 4.290558 16 C 5.230959 1.354241 3.594490 3.737268 3.325413 17 C 6.230557 3.618770 3.615596 2.750762 3.595787 18 C 2.537308 6.249445 9.941112 4.299882 5.628188 19 C 6.549093 2.338913 2.347543 4.868563 4.351300 20 C 7.389887 4.115561 2.358248 4.139528 4.563873 21 C 5.881039 3.497757 5.730302 4.168013 1.341226 22 C 1.713114 6.007163 10.138358 5.043639 5.803890 23 C 7.500752 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616411 11.075405 5.078022 6.588555 25 C 7.018620 5.110484 6.190446 3.988962 2.087109 26 C 4.704941 8.719795 12.390907 6.453329 7.740664 27 C 4.966003 8.017145 10.980125 4.775322 6.641559 28 C 6.079132 9.986814 13.477910 7.367158 8.758052 29 C 6.285011 9.377178 12.187265 5.945309 7.799748 30 C 6.760639 10.285034 13.388224 7.151855 8.786930 31 C 8.185521 11.670915 14.634950 8.375269 10.025294 32 H 2.798285 2.369326 6.085632 3.310276 4.053126 33 H 3.249173 3.881921 7.411715 2.562338 2.075271 34 H 3.285806 2.290112 6.385467 3.356103 2.058564 35 H 4.398234 4.970759 6.939409 2.527165 5.177894 36 H 4.823030 3.939044 5.460968 3.117143 5.120726 37 H 3.893270 4.648716 7.089283 3.851014 5.910969 38 H 5.148860 4.564780 6.344407 0.976553 2.467738 39 H 6.424223 4.494874 4.502040 2.330217 3.841817 40 H 6.966789 2.577773 2.610933 5.841307 5.038788 41 H 8.342797 5.199921 2.600403 4.761935 5.377903 42 H 5.774114 3.070969 5.747800 4.832155 2.128911 43 H 2.450278 6.817141 11.100252 6.077165 6.606738 44 H 7.961933 6.111734 6.626645 4.581873 3.128245 45 H 4.438191 8.708940 12.648099 6.961363 8.002130 46 H 4.890286 7.381063 10.042022 3.835346 5.959732 47 H 6.784024 10.855431 14.481044 8.411772 9.678716 48 H 7.108610 9.844187 12.288033 6.099615 8.094245 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976993 2.255768 0.000000 9 N 7.602104 10.686520 12.799525 0.000000 10 C 3.187331 2.945739 4.381773 10.297836 0.000000 11 C 2.482803 4.439982 5.823805 10.022685 1.556649 12 C 3.560170 2.418867 3.596525 10.362123 1.549720 13 C 4.629039 3.311612 4.122949 11.725944 1.531752 14 C 3.005535 5.364512 6.864058 10.068901 2.546298 15 C 1.296971 4.891882 6.460507 8.860591 2.528489 16 C 5.498531 4.146861 4.286407 12.850326 2.570503 17 C 5.439020 3.599686 4.424603 12.080385 2.544383 18 C 1.375573 5.977275 7.784105 6.859462 4.378855 19 C 6.829909 5.038110 4.734635 14.139407 3.860907 20 C 6.781398 4.586031 4.859881 13.430812 3.839489 21 C 6.055181 2.199263 1.323437 12.334733 3.505944 22 C 2.314529 6.419671 7.936225 7.769218 4.751671 23 C 7.359309 5.197679 4.985583 14.379804 4.327128 24 C 2.448262 6.698682 8.664258 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809771 4.038818 26 C 3.733892 7.902015 9.787754 4.832195 6.777292 27 C 2.826342 6.475916 8.609961 4.833400 5.519639 28 C 4.869046 8.759632 10.727538 3.509554 7.870322 29 C 4.210432 7.492853 9.660680 3.510672 6.812409 30 C 5.062384 8.579489 10.672170 2.592225 7.888493 31 C 6.457100 9.711902 11.821875 1.163351 9.204211 32 H 3.327824 4.926441 5.930672 10.929114 2.141651 33 H 2.984713 2.715733 4.210113 9.390220 2.164435 34 H 4.006464 3.298482 3.917985 11.021383 2.202751 35 H 2.762019 5.289915 7.049371 9.265163 2.817257 36 H 4.038941 5.458575 6.746750 11.018833 2.762237 37 H 3.254809 6.374605 7.828941 10.142594 3.496949 38 H 3.747769 1.949216 4.037703 9.598361 1.929525 39 H 5.196231 3.508272 4.763611 11.353378 2.707017 40 H 7.574471 5.860605 5.259335 14.997481 4.724718 41 H 7.517728 5.178754 5.468247 13.819573 4.711136 42 H 6.390449 3.226984 2.153410 12.946243 3.905672 43 H 3.358200 7.254509 8.675266 7.739531 5.764972 44 H 7.139382 2.102542 2.149113 11.998499 4.873257 45 H 4.092928 8.328559 10.065690 5.636322 7.080227 46 H 2.449503 5.703998 7.892051 5.655193 4.724467 47 H 5.836265 9.723329 11.632859 3.489454 8.857164 48 H 4.844461 7.616656 9.834398 3.491473 7.135342 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556421 3.638536 1.395847 3.606757 4.887930 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736303 4.795441 2.440053 4.672055 6.148681 21 C 4.801588 2.524179 3.399567 5.990559 5.395924 22 C 3.912919 4.496539 6.151304 4.781152 2.437350 23 C 5.072636 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511380 6.978105 5.317741 3.577391 25 C 5.569733 3.464775 4.004741 6.468798 6.134983 26 C 6.153053 6.667060 8.284594 6.581819 4.722000 27 C 5.197015 5.739649 6.963629 5.365308 4.113421 28 C 7.342569 7.790689 9.377594 7.654234 5.969711 29 C 6.558454 7.010444 8.228383 6.631776 5.498997 30 C 7.519751 7.943279 9.356034 7.678961 6.297372 31 C 8.893007 9.264985 10.649478 8.982334 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863495 4.219226 3.066962 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884112 2.130352 3.602694 4.903388 40 H 5.164054 5.049726 3.426894 5.648163 6.477662 41 H 5.618508 5.708878 3.426470 5.373876 7.003762 42 H 4.965357 2.862823 3.707329 6.236388 5.560429 43 H 4.949912 5.357367 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979107 45 H 6.339444 6.858988 8.567867 6.881378 4.849456 46 H 4.541329 5.121021 6.101649 4.615286 3.704763 47 H 8.284758 8.705058 10.370765 8.626209 6.868523 48 H 7.023322 7.435405 8.466958 6.967760 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429725 4.095826 6.828487 4.139485 4.715399 22 C 6.643320 7.240931 1.373288 8.005496 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083150 25 C 4.593745 4.088115 7.273509 5.190204 4.735623 26 C 9.101695 9.074449 2.508411 10.468750 10.447214 27 C 8.044985 7.455835 2.477827 9.343363 8.831466 28 C 10.286773 10.054019 3.777594 11.643890 11.437169 29 C 9.360573 8.614045 3.757830 10.638857 9.975595 30 C 10.406324 9.851859 4.267277 11.724806 11.227262 31 C 11.745574 11.060552 5.696125 13.047268 12.423225 32 H 2.754883 3.848760 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599311 5.447253 5.719866 34 H 2.911260 4.165837 4.695160 4.192884 5.161624 35 H 4.560452 3.809865 4.072292 5.582874 4.971208 36 H 3.376471 2.978584 5.339537 4.162208 3.832172 37 H 4.562154 4.610647 4.326325 5.529884 5.567500 38 H 3.982751 2.872305 4.854442 5.031117 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335980 4.593892 7.095307 3.970973 5.093085 43 H 7.561440 8.276807 2.219177 8.915177 9.544864 44 H 5.474718 4.613425 7.991500 5.950027 5.147260 45 H 9.242325 9.483053 2.740984 10.614335 10.832010 46 H 7.264332 6.481482 2.664157 8.516897 7.845688 47 H 11.229207 11.091935 4.655977 12.595951 12.474307 48 H 9.686981 8.682659 4.627605 10.907028 10.007183 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711880 8.830620 0.000000 24 C 7.844019 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229350 7.989413 0.000000 26 C 8.942865 3.031957 11.056213 1.403336 9.161428 27 C 7.959602 3.767480 9.665127 1.403399 7.749024 28 C 9.986192 4.413396 12.144654 2.424900 9.992337 29 C 9.112892 4.950854 10.887352 2.425464 8.710084 30 C 10.065842 5.213672 12.071547 2.799734 9.789922 31 C 11.299311 6.618850 13.330885 4.228608 10.873294 32 H 4.795744 4.234698 4.850844 5.688860 5.923267 33 H 3.249444 3.771206 6.102927 4.611375 3.889072 34 H 2.646912 4.481981 5.145510 5.960046 4.132204 35 H 6.301964 4.868511 5.727056 4.860584 6.450386 36 H 5.962358 5.803520 4.328058 6.373980 6.413518 37 H 6.875237 4.699524 5.950569 5.373737 7.496197 38 H 3.673775 5.579373 5.080084 5.528075 3.133726 39 H 4.563262 7.204538 3.375758 7.307361 4.117121 40 H 4.626084 8.524117 2.163803 9.959942 5.920987 41 H 5.528890 9.387546 2.146254 9.745196 5.216008 42 H 1.080780 6.910110 4.801625 8.229448 3.148697 43 H 7.575062 1.081149 9.802908 2.946122 8.440430 44 H 3.133947 8.478228 5.777498 8.570720 1.081153 45 H 9.127100 2.741347 11.320248 2.164144 9.570430 46 H 7.298288 4.026474 8.742697 2.147549 6.978064 47 H 10.871457 5.079608 13.145593 3.409910 10.937019 48 H 9.411637 5.892243 11.021974 3.410703 8.778597 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131957 8.076765 7.510302 8.385450 33 H 5.716849 4.881184 6.806504 6.119041 6.982101 34 H 7.005526 6.401306 8.222839 7.712999 8.537695 35 H 6.182642 4.658021 7.120298 5.838356 6.975626 36 H 7.659282 6.337883 8.712960 7.571453 8.677667 37 H 6.512131 5.578433 7.609190 6.822842 7.747771 38 H 6.868402 5.147597 7.712169 6.221551 7.433792 39 H 8.701829 6.876635 9.572256 7.940960 9.237192 40 H 11.144830 10.183111 12.369357 11.506589 12.538438 41 H 11.132189 9.361910 12.046643 10.424371 11.727796 42 H 9.263500 8.506340 10.389201 9.717935 10.598532 43 H 2.930088 4.310251 4.261863 5.311692 5.293935 44 H 9.745313 8.179841 10.467794 9.021991 10.139124 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295793 3.306842 0.000000 34 H 9.899874 2.580934 1.778833 0.000000 35 H 8.215281 3.061753 4.278844 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524237 1.775893 37 H 9.054260 2.485512 4.903850 4.855916 1.774415 38 H 8.597643 4.033055 2.560414 3.472968 3.480696 39 H 10.376851 4.299988 4.507260 4.624591 3.483930 40 H 13.887849 4.520673 6.126480 4.665782 6.465091 41 H 12.858143 5.798296 6.571791 6.165771 5.526652 42 H 11.880083 4.722931 3.644498 2.545669 6.708011 43 H 6.628313 5.173742 4.587989 5.247678 5.931137 44 H 11.127815 6.856598 4.778549 5.183768 7.046709 45 H 4.583595 6.844429 5.935888 7.032739 6.641482 46 H 4.599186 5.558213 4.377818 5.886606 3.815833 47 H 2.672599 8.958694 7.704842 9.070983 8.136036 48 H 2.673289 8.038516 6.602141 8.237551 6.064592 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115727 4.659053 2.402309 0.000000 40 H 4.978531 6.192725 6.007487 4.954014 0.000000 41 H 4.495354 6.265496 4.738739 2.502601 4.302423 42 H 6.196407 7.013961 4.498288 5.230505 4.220450 43 H 6.849894 5.676924 6.556539 8.259586 9.368177 44 H 7.089115 8.242353 3.652966 4.475306 6.711765 45 H 7.968182 6.712079 7.407110 9.221826 11.202932 46 H 5.510521 4.979306 4.222171 5.847611 9.407393 47 H 9.698085 8.517422 8.749438 10.635280 13.285134 48 H 7.818997 7.243598 6.302783 7.904252 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430396 7.574252 0.000000 44 H 5.422330 4.165623 9.274276 0.000000 45 H 11.588946 9.326862 2.285489 10.236644 0.000000 46 H 8.331789 7.908014 4.774919 7.380511 4.298010 47 H 13.104222 11.229842 4.720158 11.421550 2.460727 48 H 10.349791 10.106375 6.331261 8.969605 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572242977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029275582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000879 -0.000001577 -0.000001187 2 9 0.000000560 -0.000000846 0.000000713 3 9 -0.000000653 0.000000900 0.000001931 4 8 -0.000000456 0.000000652 0.000000230 5 7 0.000000074 -0.000000215 0.000001553 6 7 0.000000110 -0.000000288 -0.000000999 7 7 -0.000000076 0.000000035 0.000001971 8 7 0.000000094 -0.000000227 0.000002858 9 7 -0.000000606 0.000000675 -0.000002448 10 6 -0.000000022 0.000000001 0.000000694 11 6 0.000000142 -0.000000051 -0.000000550 12 6 0.000000459 -0.000000398 0.000000841 13 6 -0.000000064 0.000000361 0.000000635 14 6 -0.000000365 0.000000390 -0.000000985 15 6 0.000000275 -0.000000364 -0.000000824 16 6 0.000000180 -0.000000227 0.000001214 17 6 -0.000000667 0.000001024 0.000001039 18 6 0.000000319 -0.000000686 -0.000001373 19 6 -0.000000170 0.000000038 0.000001175 20 6 -0.000000884 0.000001141 0.000001561 21 6 0.000000913 -0.000000762 0.000002681 22 6 0.000000833 -0.000001199 -0.000001416 23 6 -0.000000030 0.000000789 0.000001605 24 6 0.000000140 -0.000000412 -0.000001668 25 6 0.000000176 0.000000270 0.000003175 26 6 0.000000533 -0.000000758 -0.000002118 27 6 -0.000000344 0.000000365 -0.000001409 28 6 0.000000172 -0.000000513 -0.000002350 29 6 -0.000000371 0.000000598 -0.000001520 30 6 -0.000000187 0.000000172 -0.000002062 31 6 -0.000000408 0.000000492 -0.000002285 32 1 0.000000330 -0.000000551 -0.000000471 33 1 0.000000396 -0.000000602 0.000000704 34 1 0.000000642 -0.000001070 0.000000801 35 1 -0.000000599 0.000000874 -0.000001046 36 1 -0.000000535 0.000000719 -0.000000761 37 1 -0.000000272 0.000000296 -0.000001679 38 1 -0.000000366 0.000000727 0.000001023 39 1 -0.000000822 0.000001355 0.000001025 40 1 0.000000352 -0.000000362 0.000001480 41 1 -0.000001068 0.000001744 0.000001703 42 1 0.000000716 -0.000001051 0.000002412 43 1 0.000001138 -0.000001737 -0.000001707 44 1 -0.000000309 0.000000660 0.000003264 45 1 0.000000732 -0.000001342 -0.000002269 46 1 -0.000000466 0.000000650 -0.000001061 47 1 0.000000410 -0.000000833 -0.000002662 48 1 -0.000000836 0.000001146 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001115 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 0.000000052 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= -8.23D-11 DEPred=-1.64D-11 R= 5.03D+00 Trust test= 5.03D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.54725639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84975 -0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00493 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.377434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645152 2.625602 2 9 0 -3.560380 -0.997020 1.758470 3 9 0 -6.956544 -0.901350 -1.468928 4 8 0 -0.770054 0.266315 -1.211795 5 7 0 -2.127406 1.985370 0.758422 6 7 0 1.553461 -1.072891 0.258506 7 7 0 -1.847146 2.694278 -0.356595 8 7 0 -3.715105 3.485914 0.629572 9 7 0 8.604791 0.948131 -1.738047 10 6 0 -1.495739 -0.219751 -0.106958 11 6 0 -0.874994 -1.587793 0.300831 12 6 0 -1.371145 0.792301 1.060029 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802833 -2.540074 -0.894114 15 6 0 0.486433 -1.413605 0.912339 16 6 0 -3.933701 -0.792075 0.472936 17 6 0 -3.419124 -0.218011 -1.772633 18 6 0 2.652040 -0.969282 1.079841 19 6 0 -5.274922 -0.960544 0.168021 20 6 0 -4.754768 -0.376498 -2.130775 21 6 0 -3.248256 2.459389 1.322237 22 6 0 2.407036 -1.242441 2.403199 23 6 0 -5.662754 -0.745290 -1.148029 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827831 3.582712 -0.387843 26 6 0 5.135991 -0.650154 1.222193 27 6 0 3.975491 -0.100821 -0.826432 28 6 0 6.337636 -0.258620 0.653758 29 6 0 5.171999 0.291896 -1.406223 30 6 0 6.360791 0.216252 -0.666390 31 6 0 7.597630 0.619499 -1.257409 32 1 0 -1.535689 -2.012696 1.063692 33 1 0 -0.318977 1.059876 1.182449 34 1 0 -1.749376 0.384433 1.996072 35 1 0 -0.130773 -2.138369 -1.653797 36 1 0 -1.793462 -2.675403 -1.336220 37 1 0 -0.427960 -3.516456 -0.576251 38 1 0 -0.979127 1.217304 -1.286388 39 1 0 -2.687003 0.064190 -2.521125 40 1 0 -5.989051 -1.246844 0.931398 41 1 0 -5.092939 -0.218774 -3.149154 42 1 0 -3.672742 2.036744 2.221831 43 1 0 3.089898 -1.218588 3.241061 44 1 0 -2.894404 4.325747 -1.170377 45 1 0 5.135251 -1.030826 2.238657 46 1 0 3.048563 -0.045073 -1.387210 47 1 0 7.260733 -0.322618 1.220838 48 1 0 5.194265 0.659055 -2.427342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998597 3.456611 6.051018 2.946067 0.000000 6 N 2.562269 5.329824 8.685255 3.058428 4.811618 7 N 5.874090 4.586322 6.346005 2.790429 1.350688 8 N 7.092978 4.625478 5.844546 4.736009 2.188384 9 N 9.346484 12.806273 15.673166 9.414325 11.067442 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370911 2.395155 3.813846 12 C 3.594517 2.912428 6.360878 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125686 6.394058 2.824503 4.996500 15 C 1.749860 4.155259 7.831395 2.985437 4.290557 16 C 5.230962 1.354241 3.594490 3.737268 3.325418 17 C 6.230566 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249437 9.941113 4.299886 5.628177 19 C 6.549095 2.338913 2.347543 4.868563 4.351303 20 C 7.389893 4.115561 2.358248 4.139526 4.563870 21 C 5.881061 3.497783 5.730321 4.168018 1.341225 22 C 1.713114 6.007159 10.138360 5.043652 5.803897 23 C 7.500756 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616400 11.075405 5.078021 6.588531 25 C 7.018643 5.110502 6.190463 3.988964 2.087108 26 C 4.704941 8.719792 12.390910 6.453338 7.740672 27 C 4.966001 8.017122 10.980121 4.775300 6.641484 28 C 6.079131 9.986808 13.477912 7.367163 8.758047 29 C 6.285008 9.377154 12.187261 5.945288 7.799670 30 C 6.760637 10.285018 13.388223 7.151847 8.786885 31 C 8.185519 11.670897 14.634948 8.375258 10.025243 32 H 2.798282 2.369322 6.085632 3.310277 4.053129 33 H 3.249196 3.881921 7.411714 2.562345 2.075272 34 H 3.285831 2.290109 6.385457 3.356103 2.058563 35 H 4.398226 4.970759 6.939420 2.527163 5.177892 36 H 4.823022 3.939046 5.460979 3.117138 5.120728 37 H 3.893252 4.648713 7.089292 3.851013 5.910969 38 H 5.148877 4.564784 6.344409 0.976553 2.467735 39 H 6.424233 4.494874 4.502041 2.330214 3.841811 40 H 6.966788 2.577772 2.610933 5.841306 5.038793 41 H 8.342804 5.199921 2.600402 4.761934 5.377898 42 H 5.774137 3.071001 5.747822 4.832163 2.128912 43 H 2.450280 6.817138 11.100254 6.077178 6.606747 44 H 7.961956 6.111752 6.626663 4.581873 3.128245 45 H 4.438191 8.708945 12.648101 6.961380 8.002170 46 H 4.890284 7.381032 10.042015 3.835305 5.959622 47 H 6.784024 10.855430 14.481048 8.411783 9.678729 48 H 7.108606 9.844156 12.288026 6.099582 8.094138 6 7 8 9 10 6 N 0.000000 7 N 5.112146 0.000000 8 N 6.976976 2.255768 0.000000 9 N 7.602105 10.686459 12.799445 0.000000 10 C 3.187324 2.945737 4.381782 10.297820 0.000000 11 C 2.482803 4.439979 5.823814 10.022687 1.556649 12 C 3.560155 2.418867 3.596526 10.362085 1.549720 13 C 4.629036 3.311613 4.122968 11.725934 1.531752 14 C 3.005542 5.364509 6.864072 10.068922 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528490 16 C 5.498526 4.146865 4.286433 12.850313 2.570504 17 C 5.439021 3.599681 4.424619 12.080381 2.544383 18 C 1.375573 5.977264 7.784089 6.859462 4.378853 19 C 6.829907 5.038114 4.734664 14.139397 3.860908 20 C 6.781400 4.586027 4.859902 13.430811 3.839489 21 C 6.055165 2.199263 1.323437 12.334665 3.505953 22 C 2.314530 6.419679 7.936227 7.769214 4.751677 23 C 7.359309 5.197678 4.985608 14.379799 4.327127 24 C 2.448262 6.698657 8.664225 5.391957 5.478785 25 C 6.425584 1.323645 1.353425 11.809696 4.038823 26 C 3.733888 7.902024 9.787756 4.832195 6.777295 27 C 2.826347 6.475834 8.609872 4.833400 5.519615 28 C 4.869044 8.759627 10.727522 3.509554 7.870321 29 C 4.210437 7.492766 9.660581 3.510671 6.812386 30 C 5.062384 8.579441 10.672108 2.592225 7.888480 31 C 6.457101 9.711846 11.821802 1.163351 9.204197 32 H 3.327824 4.926441 5.930685 10.929116 2.141651 33 H 2.984693 2.715736 4.210109 9.390177 2.164436 34 H 4.006453 3.298482 3.917984 11.021351 2.202749 35 H 2.762026 5.289910 7.049381 9.265185 2.817257 36 H 4.038947 5.458573 6.746768 11.018853 2.762237 37 H 3.254821 6.374602 7.828954 10.142628 3.496949 38 H 3.747759 1.949210 4.037706 9.598330 1.929526 39 H 5.196233 3.508263 4.763621 11.353377 2.707016 40 H 7.574467 5.860610 5.259365 14.997469 4.724718 41 H 7.517732 5.178748 5.468264 13.819576 4.711136 42 H 6.390436 3.226984 2.153410 12.946177 3.905684 43 H 3.358199 7.254519 8.675268 7.739524 5.764978 44 H 7.139363 2.102542 2.149113 11.998417 4.873261 45 H 4.092919 8.328601 10.065729 5.636324 7.080239 46 H 2.449514 5.703873 7.891925 5.655193 4.724430 47 H 5.836261 9.723344 11.632865 3.489455 8.857168 48 H 4.844467 7.616534 9.834263 3.491472 7.135309 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556424 3.638533 1.395847 3.606764 4.887934 18 C 3.664611 4.391990 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826876 20 C 4.736306 4.795438 2.440053 4.672063 6.148685 21 C 4.801596 2.524180 3.399584 5.990571 5.395924 22 C 3.912920 4.496546 6.151307 4.781149 2.437350 23 C 5.072638 5.065334 2.795507 5.186959 6.519529 24 C 4.923101 5.511361 6.978101 5.317750 3.577390 25 C 5.569737 3.464775 4.004754 6.468805 6.134982 26 C 6.153049 6.667067 8.284596 6.581808 4.721997 27 C 5.197020 5.739592 6.963613 5.365345 4.113424 28 C 7.342567 7.790686 9.377594 7.654230 5.969709 29 C 6.558459 7.010387 8.228368 6.631812 5.498999 30 C 7.519752 7.943248 9.356026 7.678978 6.297372 31 C 8.893008 9.264950 10.649469 8.982353 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863488 4.219225 3.066962 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738430 3.884108 2.130352 3.602701 4.903392 40 H 5.164053 5.049724 3.426894 5.648167 6.477659 41 H 5.618512 5.708874 3.426470 5.373885 7.003766 42 H 4.965370 2.862826 3.707348 6.236405 5.560432 43 H 4.949913 5.357376 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797098 7.182652 6.979106 45 H 6.339434 6.859019 8.567875 6.881347 4.849448 46 H 4.541340 5.120936 6.101625 4.615347 3.704769 47 H 8.284753 8.705069 10.370769 8.626195 6.868520 48 H 7.023329 7.435329 8.466935 6.967812 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749818 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429748 4.095838 6.828472 4.139509 4.715414 22 C 6.643319 7.240937 1.373287 8.005496 8.520459 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707175 1.467795 9.227310 9.083151 25 C 4.593762 4.088125 7.273495 5.190222 4.735635 26 C 9.101694 9.074454 2.508410 10.468750 10.447219 27 C 8.044968 7.455827 2.477827 9.343350 8.831463 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360556 8.614038 3.757829 10.638844 9.975591 30 C 10.406313 9.851857 4.267277 11.724798 11.227262 31 C 11.745562 11.060549 5.696124 13.047259 12.423224 32 H 2.754880 3.848761 4.315790 3.986365 4.821227 33 H 4.123028 4.469498 3.599299 5.447251 5.719866 34 H 2.911252 4.165829 4.695155 4.192875 5.161614 35 H 4.560456 3.809875 4.072295 5.582881 4.971220 36 H 3.376476 2.978591 5.339540 4.162216 3.832181 37 H 4.562155 4.610654 4.326331 5.529888 5.567508 38 H 3.982754 2.872307 4.854438 5.031121 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154406 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.336008 4.593907 7.095293 3.971001 5.093103 43 H 7.561440 8.276814 2.219176 8.915177 9.544869 44 H 5.474735 4.613435 7.991486 5.950045 5.147273 45 H 9.242330 9.483061 2.740982 10.614338 10.832015 46 H 7.264308 6.481468 2.664158 8.516879 7.845680 47 H 11.229208 11.091941 4.655976 12.595952 12.474313 48 H 9.686958 8.682647 4.627605 10.907010 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711898 8.830622 0.000000 24 C 7.843989 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229366 7.989382 0.000000 26 C 8.942866 3.031959 11.056215 1.403336 9.161432 27 C 7.959521 3.767475 9.665119 1.403399 7.748934 28 C 9.986178 4.413396 12.144654 2.424900 9.992325 29 C 9.112805 4.950849 10.887345 2.425463 8.709986 30 C 10.065787 5.213669 12.071543 2.799734 9.789863 31 C 11.299248 6.618847 13.330881 4.228607 10.873225 32 H 4.795756 4.234697 4.850844 5.688860 5.923274 33 H 3.249438 3.771213 6.102926 4.611351 3.889070 34 H 2.646911 4.481990 5.145500 5.960032 4.132204 35 H 6.301973 4.868509 5.727066 4.860592 6.450390 36 H 5.962375 5.803518 4.328067 6.373987 6.413528 37 H 6.875249 4.699518 5.950576 5.373751 7.496203 38 H 3.673778 5.579382 5.080086 5.528063 3.133726 39 H 4.563268 7.204546 3.375758 7.307363 4.117125 40 H 4.626108 8.524113 2.163803 9.959934 5.921007 41 H 5.528901 9.387553 2.146254 9.745200 5.216018 42 H 1.080780 6.910112 4.801647 8.229420 3.148696 43 H 7.575064 1.081149 9.802910 2.946119 8.440435 44 H 3.133947 8.478233 5.777515 8.570688 1.081153 45 H 9.127136 2.741353 11.320251 2.164144 9.570471 46 H 7.298175 4.026469 8.742685 2.147550 6.977934 47 H 10.871463 5.079609 13.145596 3.409910 10.937029 48 H 9.411520 5.892237 11.021964 3.410703 8.778459 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716858 4.881115 6.806500 6.118973 6.982063 34 H 7.005536 6.401258 8.222839 7.712950 8.537669 35 H 6.182629 4.658062 7.120293 5.838396 6.975644 36 H 7.659271 6.337916 8.712956 7.571486 8.677683 37 H 6.512115 5.578489 7.609186 6.822899 7.747798 38 H 6.868409 5.147549 7.712168 6.221503 7.433768 39 H 8.701836 6.876630 9.572262 7.940955 9.237193 40 H 11.144827 10.183096 12.369353 11.506573 12.538428 41 H 11.132195 9.361911 12.046650 10.424373 11.727800 42 H 9.263502 8.506266 10.389187 9.717855 10.598480 43 H 2.930092 4.310241 4.261863 5.311681 5.293928 44 H 9.745318 8.179747 10.467782 9.021886 10.139062 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295752 3.306840 0.000000 34 H 9.899844 2.580934 1.778833 0.000000 35 H 8.215301 3.061753 4.278842 4.722917 0.000000 36 H 9.952648 2.503040 4.740265 4.524236 1.775893 37 H 9.054292 2.485512 4.903848 4.855916 1.774415 38 H 8.597615 4.033056 2.560417 3.472966 3.480695 39 H 10.376850 4.299988 4.507261 4.624583 3.483940 40 H 13.887837 4.520671 6.126477 4.665773 6.465097 41 H 12.858147 5.798297 6.571791 6.165762 5.526666 42 H 11.880024 4.722948 3.644492 2.545670 6.708025 43 H 6.628306 5.173742 4.587997 5.247690 5.931134 44 H 11.127741 6.856605 4.778548 5.183767 7.046712 45 H 4.583596 6.844418 5.935926 7.032773 6.641450 46 H 4.599186 5.558222 4.377715 5.886535 3.815906 47 H 2.672600 8.958689 7.704854 9.070997 8.136021 48 H 2.673288 8.038524 6.602052 8.237485 6.064651 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115732 4.659060 2.402309 0.000000 40 H 4.978538 6.192728 6.007490 4.954014 0.000000 41 H 4.495365 6.265506 4.738741 2.502602 4.302423 42 H 6.196430 7.013979 4.498292 5.230514 4.220480 43 H 6.849892 5.676918 6.556549 8.259594 9.368173 44 H 7.089124 8.242359 3.652966 4.475310 6.711785 45 H 7.968152 6.712033 7.407135 9.221835 11.202933 46 H 5.510576 4.979395 4.222091 5.847599 9.407373 47 H 9.698072 8.517402 8.749448 10.635289 13.285133 48 H 7.819046 7.243677 6.302713 7.904242 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995981 0.000000 43 H 10.430403 7.574253 0.000000 44 H 5.422341 4.165623 9.274282 0.000000 45 H 11.588952 9.326897 2.285506 10.236687 0.000000 46 H 8.331787 7.907912 4.774907 7.380375 4.298010 47 H 13.104230 11.229847 4.720162 11.421560 2.460729 48 H 10.349791 10.106267 6.331247 8.969457 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865555 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570606755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027640179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2215 2057. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3068 377. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000881 -0.000001190 -0.000000997 2 9 0.000000641 -0.000000850 0.000000773 3 9 -0.000000372 0.000000931 0.000001994 4 8 -0.000000358 0.000000641 0.000000635 5 7 0.000000561 -0.000000426 0.000001965 6 7 0.000000026 -0.000000066 -0.000001176 7 7 -0.000000070 0.000000393 0.000002271 8 7 0.000000434 -0.000000209 0.000003476 9 7 -0.000000515 0.000000708 -0.000002471 10 6 -0.000000036 0.000000178 0.000000151 11 6 0.000000017 -0.000000276 -0.000000446 12 6 0.000000299 -0.000000624 0.000001004 13 6 -0.000000257 0.000000218 0.000001031 14 6 -0.000000349 0.000000560 -0.000001070 15 6 0.000000311 -0.000000666 -0.000000937 16 6 0.000000125 -0.000000102 0.000000691 17 6 -0.000000558 0.000000955 0.000001149 18 6 0.000000402 -0.000000589 -0.000001410 19 6 0.000000262 0.000000004 0.000001520 20 6 -0.000000570 0.000001278 0.000001397 21 6 0.000000198 -0.000000630 0.000002206 22 6 0.000000782 -0.000001472 -0.000001480 23 6 -0.000000794 0.000000640 0.000001577 24 6 0.000000197 -0.000000309 -0.000001595 25 6 -0.000000121 0.000000156 0.000002432 26 6 0.000000325 -0.000000791 -0.000002037 27 6 -0.000000215 0.000000286 -0.000001425 28 6 0.000000296 -0.000000478 -0.000002282 29 6 -0.000000536 0.000000598 -0.000001695 30 6 -0.000000223 0.000000203 -0.000002067 31 6 -0.000000458 0.000000415 -0.000002253 32 1 0.000000329 -0.000000512 -0.000000521 33 1 0.000000481 -0.000000660 0.000000668 34 1 0.000000795 -0.000000960 0.000000855 35 1 -0.000000627 0.000000826 -0.000001043 36 1 -0.000000492 0.000000733 -0.000000736 37 1 -0.000000270 0.000000296 -0.000001638 38 1 -0.000000433 0.000000609 0.000000977 39 1 -0.000000902 0.000001367 0.000000954 40 1 0.000000253 -0.000000357 0.000001409 41 1 -0.000001100 0.000001749 0.000001639 42 1 0.000000932 -0.000001113 0.000002299 43 1 0.000001066 -0.000001821 -0.000001657 44 1 -0.000000291 0.000000700 0.000003279 45 1 0.000000783 -0.000001263 -0.000002320 46 1 -0.000000483 0.000000622 -0.000001039 47 1 0.000000434 -0.000000813 -0.000002646 48 1 -0.000000798 0.000001109 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000053 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= 3.68D-11 DEPred=-2.38D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.01185073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -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 0.000296 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.532792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645120 2.625602 2 9 0 -3.560385 -0.997030 1.758461 3 9 0 -6.956532 -0.901360 -1.468957 4 8 0 -0.770050 0.266349 -1.211774 5 7 0 -2.127427 1.985370 0.758457 6 7 0 1.553468 -1.072883 0.258502 7 7 0 -1.847168 2.694296 -0.356548 8 7 0 -3.715155 3.485884 0.629606 9 7 0 8.604812 0.948060 -1.738072 10 6 0 -1.495740 -0.219735 -0.106949 11 6 0 -0.874989 -1.587779 0.300826 12 6 0 -1.371156 0.792304 1.060051 13 6 0 -2.971507 -0.418693 -0.465824 14 6 0 -0.802823 -2.540046 -0.894130 15 6 0 0.486437 -1.413590 0.912336 16 6 0 -3.933701 -0.792079 0.472926 17 6 0 -3.419115 -0.217992 -1.772635 18 6 0 2.652044 -0.969269 1.079839 19 6 0 -5.274919 -0.960555 0.168002 20 6 0 -4.754755 -0.376485 -2.130787 21 6 0 -3.248295 2.459359 1.322262 22 6 0 2.407036 -1.242417 2.403199 23 6 0 -5.662745 -0.745293 -1.148049 24 6 0 3.938460 -0.572861 0.494675 25 6 0 -2.827871 3.582710 -0.387800 26 6 0 5.135989 -0.650091 1.222212 27 6 0 3.975513 -0.100899 -0.826464 28 6 0 6.337637 -0.258575 0.653771 29 6 0 5.172023 0.291801 -1.406261 30 6 0 6.360805 0.216217 -0.666406 31 6 0 7.597648 0.619444 -1.257430 32 1 0 -1.535683 -2.012693 1.063682 33 1 0 -0.318990 1.059887 1.182473 34 1 0 -1.749382 0.384423 1.996090 35 1 0 -0.130765 -2.138330 -1.653808 36 1 0 -1.793451 -2.675376 -1.336237 37 1 0 -0.427945 -3.516430 -0.576277 38 1 0 -0.979134 1.217336 -1.286360 39 1 0 -2.686992 0.064220 -2.521122 40 1 0 -5.989051 -1.246866 0.931372 41 1 0 -5.092922 -0.218755 -3.149166 42 1 0 -3.672782 2.036693 2.221845 43 1 0 3.089896 -1.218565 3.241063 44 1 0 -2.894449 4.325754 -1.170324 45 1 0 5.135241 -1.030698 2.238700 46 1 0 3.048592 -0.045196 -1.387258 47 1 0 7.260727 -0.322525 1.220869 48 1 0 5.194300 0.658899 -2.427401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550888 4.266661 6.300971 0.000000 5 N 4.998572 3.456600 6.051019 2.946067 0.000000 6 N 2.562269 5.329833 8.685253 3.058430 4.811637 7 N 5.874065 4.586313 6.346006 2.790433 1.350688 8 N 7.092954 4.625450 5.844518 4.736003 2.188384 9 N 9.346486 12.806293 15.673168 9.414338 11.067503 10 C 3.817421 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594493 2.912425 6.360881 2.408141 1.444407 13 C 4.996165 2.372487 4.137592 2.423249 2.826809 14 C 3.952465 4.125686 6.394048 2.824505 4.996500 15 C 1.749860 4.155264 7.831393 2.985431 4.290558 16 C 5.230959 1.354241 3.594490 3.737268 3.325413 17 C 6.230557 3.618770 3.615596 2.750762 3.595787 18 C 2.537308 6.249446 9.941112 4.299881 5.628190 19 C 6.549093 2.338913 2.347543 4.868564 4.351300 20 C 7.389887 4.115561 2.358248 4.139528 4.563873 21 C 5.881037 3.497756 5.730301 4.168012 1.341226 22 C 1.713114 6.007164 10.138359 5.043638 5.803890 23 C 7.500753 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616413 11.075405 5.078022 6.588559 25 C 7.018618 5.110483 6.190446 3.988961 2.087109 26 C 4.704941 8.719797 12.390907 6.453329 7.740668 27 C 4.966003 8.017147 10.980125 4.775323 6.641563 28 C 6.079132 9.986816 13.477910 7.367158 8.758057 29 C 6.285011 9.377180 12.187264 5.945310 7.799753 30 C 6.760639 10.285036 13.388224 7.151856 8.786935 31 C 8.185521 11.670917 14.634949 8.375270 10.025300 32 H 2.798285 2.369326 6.085632 3.310276 4.053125 33 H 3.249171 3.881921 7.411715 2.562338 2.075271 34 H 3.285804 2.290112 6.385468 3.356103 2.058564 35 H 4.398234 4.970759 6.939406 2.527165 5.177894 36 H 4.823030 3.939043 5.460966 3.117144 5.120726 37 H 3.893271 4.648715 7.089282 3.851014 5.910969 38 H 5.148858 4.564780 6.344407 0.976553 2.467738 39 H 6.424223 4.494874 4.502040 2.330217 3.841817 40 H 6.966790 2.577773 2.610933 5.841307 5.038788 41 H 8.342797 5.199921 2.600403 4.761936 5.377903 42 H 5.774113 3.070967 5.747798 4.832154 2.128911 43 H 2.450277 6.817142 11.100253 6.077163 6.606738 44 H 7.961931 6.111734 6.626644 4.581872 3.128245 45 H 4.438191 8.708942 12.648099 6.961362 8.002133 46 H 4.890286 7.381065 10.042021 3.835347 5.959737 47 H 6.784024 10.855433 14.481045 8.411772 9.678721 48 H 7.108610 9.844189 12.288032 6.099616 8.094251 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686526 12.799533 0.000000 10 C 3.187331 2.945739 4.381772 10.297838 0.000000 11 C 2.482803 4.439982 5.823804 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362128 1.549720 13 C 4.629040 3.311613 4.122948 11.725945 1.531752 14 C 3.005534 5.364512 6.864057 10.068899 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498532 4.146861 4.286406 12.850327 2.570503 17 C 5.439019 3.599686 4.424601 12.080385 2.544383 18 C 1.375573 5.977276 7.784107 6.859462 4.378856 19 C 6.829910 5.038111 4.734633 14.139408 3.860907 20 C 6.781397 4.586031 4.859879 13.430811 3.839489 21 C 6.055183 2.199263 1.323437 12.334740 3.505943 22 C 2.314529 6.419670 7.936226 7.769218 4.751671 23 C 7.359309 5.197679 4.985581 14.379804 4.327128 24 C 2.448262 6.698685 8.664262 5.391958 5.478793 25 C 6.425604 1.323645 1.353426 11.809779 4.038817 26 C 3.733892 7.902018 9.787759 4.832195 6.777293 27 C 2.826342 6.475920 8.609966 4.833400 5.519640 28 C 4.869046 8.759636 10.727543 3.509553 7.870323 29 C 4.210432 7.492858 9.660686 3.510672 6.812411 30 C 5.062384 8.579494 10.672176 2.592225 7.888494 31 C 6.457100 9.711907 11.821882 1.163351 9.204213 32 H 3.327824 4.926441 5.930671 10.929114 2.141651 33 H 2.984716 2.715733 4.210114 9.390226 2.164435 34 H 4.006466 3.298482 3.917985 11.021388 2.202751 35 H 2.762019 5.289915 7.049370 9.265161 2.817257 36 H 4.038940 5.458576 6.746748 11.018831 2.762237 37 H 3.254807 6.374605 7.828940 10.142590 3.496949 38 H 3.747770 1.949216 4.037703 9.598363 1.929525 39 H 5.196230 3.508273 4.763610 11.353378 2.707017 40 H 7.574471 5.860605 5.259333 14.997483 4.724718 41 H 7.517728 5.178754 5.468245 13.819572 4.711136 42 H 6.390452 3.226984 2.153410 12.946250 3.905671 43 H 3.358200 7.254508 8.675267 7.739532 5.764971 44 H 7.139383 2.102542 2.149113 11.998507 4.873256 45 H 4.092928 8.328561 10.065694 5.636322 7.080228 46 H 2.449503 5.704002 7.892055 5.655194 4.724469 47 H 5.836265 9.723333 11.632865 3.489454 8.857165 48 H 4.844461 7.616662 9.834405 3.491473 7.135343 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063784 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392001 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736302 4.795441 2.440053 4.672054 6.148681 21 C 4.801587 2.524179 3.399565 5.990557 5.395924 22 C 3.912919 4.496540 6.151304 4.781152 2.437350 23 C 5.072635 5.065338 2.795507 5.186950 6.519528 24 C 4.923101 5.511383 6.978106 5.317740 3.577391 25 C 5.569732 3.464775 4.004740 6.468797 6.134983 26 C 6.153053 6.667063 8.284594 6.581818 4.722000 27 C 5.197014 5.739653 6.963630 5.365307 4.113421 28 C 7.342569 7.790693 9.377595 7.654233 5.969711 29 C 6.558454 7.010448 8.228384 6.631774 5.498996 30 C 7.519751 7.943283 9.356035 7.678959 6.297372 31 C 8.893007 9.264990 10.649479 8.982332 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088848 2.863496 4.219226 3.066963 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728798 39 H 3.738428 3.884112 2.130352 3.602693 4.903387 40 H 5.164054 5.049726 3.426894 5.648162 6.477663 41 H 5.618508 5.708878 3.426470 5.373875 7.003761 42 H 4.965356 2.862823 3.707327 6.236386 5.560429 43 H 4.949912 5.357367 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797086 7.182645 6.979107 45 H 6.339444 6.858990 8.567868 6.881377 4.849456 46 H 4.541329 5.121025 6.101650 4.615284 3.704763 47 H 8.284758 8.705062 10.370766 8.626208 6.868523 48 H 7.023321 7.435410 8.466958 6.967758 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429723 4.095824 6.828489 4.139484 4.715398 22 C 6.643321 7.240930 1.373288 8.005497 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227316 9.083149 25 C 4.593744 4.088114 7.273511 5.190203 4.735622 26 C 9.101696 9.074449 2.508411 10.468751 10.447214 27 C 8.044986 7.455835 2.477827 9.343364 8.831466 28 C 10.286774 10.054019 3.777594 11.643891 11.437169 29 C 9.360574 8.614045 3.757830 10.638858 9.975594 30 C 10.406325 9.851859 4.267278 11.724807 11.227261 31 C 11.745575 11.060552 5.696125 13.047269 12.423224 32 H 2.754883 3.848761 4.315792 3.986367 4.821227 33 H 4.123029 4.469498 3.599313 5.447253 5.719866 34 H 2.911260 4.165838 4.695162 4.192885 5.161624 35 H 4.560451 3.809864 4.072292 5.582872 4.971207 36 H 3.376470 2.978583 5.339537 4.162207 3.832170 37 H 4.562153 4.610646 4.326324 5.529883 5.567499 38 H 3.982751 2.872305 4.854441 5.031117 4.184333 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335978 4.593890 7.095310 3.970970 5.093083 43 H 7.561441 8.276807 2.219177 8.915178 9.544864 44 H 5.474717 4.613424 7.991502 5.950026 5.147260 45 H 9.242327 9.483053 2.740984 10.614336 10.832009 46 H 7.264333 6.481482 2.664157 8.516897 7.845688 47 H 11.229208 11.091934 4.655977 12.595952 12.474306 48 H 9.686983 8.682659 4.627605 10.907029 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711878 8.830621 0.000000 24 C 7.844023 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229350 7.989416 0.000000 26 C 8.942869 3.031957 11.056213 1.403336 9.161431 27 C 7.959607 3.767480 9.665127 1.403399 7.749028 28 C 9.986197 4.413396 12.144654 2.424900 9.992341 29 C 9.112898 4.950854 10.887352 2.425464 8.710090 30 C 10.065848 5.213672 12.071547 2.799734 9.789927 31 C 11.299318 6.618850 13.330885 4.228608 10.873300 32 H 4.795743 4.234698 4.850845 5.688860 5.923266 33 H 3.249444 3.771206 6.102927 4.611378 3.889072 34 H 2.646912 4.481981 5.145511 5.960049 4.132204 35 H 6.301963 4.868511 5.727054 4.860583 6.450385 36 H 5.962356 5.803520 4.328056 6.373979 6.413517 37 H 6.875236 4.699524 5.950568 5.373735 7.496196 38 H 3.673775 5.579371 5.080084 5.528076 3.133725 39 H 4.563260 7.204537 3.375758 7.307360 4.117120 40 H 4.626083 8.524118 2.163803 9.959943 5.920986 41 H 5.528888 9.387545 2.146254 9.745195 5.216007 42 H 1.080780 6.910112 4.801623 8.229453 3.148697 43 H 7.575063 1.081149 9.802908 2.946122 8.440430 44 H 3.133947 8.478228 5.777497 8.570723 1.081153 45 H 9.127104 2.741347 11.320248 2.164144 9.570433 46 H 7.298293 4.026474 8.742697 2.147549 6.978069 47 H 10.871463 5.079608 13.145593 3.409910 10.937024 48 H 9.411644 5.892243 11.021974 3.410703 8.778603 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716853 4.881189 6.806508 6.119046 6.982106 34 H 7.005529 6.401310 8.222843 7.713003 8.537700 35 H 6.182641 4.658019 7.120297 5.838354 6.975625 36 H 7.659281 6.337882 8.712959 7.571451 8.677665 37 H 6.512129 5.578430 7.609187 6.822839 7.747767 38 H 6.868402 5.147599 7.712170 6.221554 7.433794 39 H 8.701829 6.876634 9.572255 7.940959 9.237192 40 H 11.144831 10.183112 12.369358 11.506590 12.538439 41 H 11.132188 9.361909 12.046642 10.424370 11.727794 42 H 9.263505 8.506345 10.389206 9.717942 10.598538 43 H 2.930088 4.310251 4.261863 5.311692 5.293936 44 H 9.745317 8.179845 10.467799 9.021996 10.139130 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295799 3.306841 0.000000 34 H 9.899879 2.580933 1.778832 0.000000 35 H 8.215279 3.061753 4.278845 4.722919 0.000000 36 H 9.952627 2.503039 4.740266 4.524237 1.775893 37 H 9.054257 2.485513 4.903850 4.855916 1.774415 38 H 8.597645 4.033055 2.560414 3.472968 3.480696 39 H 10.376850 4.299988 4.507260 4.624591 3.483929 40 H 13.887850 4.520673 6.126480 4.665782 6.465090 41 H 12.858142 5.798297 6.571791 6.165772 5.526650 42 H 11.880091 4.722929 3.644498 2.545669 6.708010 43 H 6.628313 5.173742 4.587989 5.247679 5.931137 44 H 11.127822 6.856598 4.778549 5.183768 7.046708 45 H 4.583595 6.844429 5.935890 7.032742 6.641482 46 H 4.599186 5.558213 4.377823 5.886609 3.815831 47 H 2.672599 8.958694 7.704846 9.070987 8.136035 48 H 2.673289 8.038516 6.602147 8.237556 6.064590 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115727 4.659053 2.402309 0.000000 40 H 4.978529 6.192724 6.007487 4.954014 0.000000 41 H 4.495354 6.265495 4.738740 2.502601 4.302423 42 H 6.196405 7.013960 4.498288 5.230503 4.220448 43 H 6.849894 5.676924 6.556537 8.259585 9.368178 44 H 7.089114 8.242353 3.652965 4.475305 6.711764 45 H 7.968181 6.712078 7.407110 9.221826 11.202933 46 H 5.510520 4.979303 4.222173 5.847610 9.407393 47 H 9.698084 8.517419 8.749439 10.635280 13.285136 48 H 7.818995 7.243595 6.302786 7.904251 11.831341 41 42 43 44 45 41 H 0.000000 42 H 5.995965 0.000000 43 H 10.430395 7.574254 0.000000 44 H 5.422330 4.165623 9.274276 0.000000 45 H 11.588945 9.326867 2.285489 10.236647 0.000000 46 H 8.331788 7.908019 4.774919 7.380515 4.298010 47 H 13.104221 11.229848 4.720158 11.421554 2.460727 48 H 10.349790 10.106382 6.331261 8.969611 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865568 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572107204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029139727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1300 817. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 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 0.000000870 -0.000001621 -0.000001206 2 9 0.000000543 -0.000000842 0.000000684 3 9 -0.000000679 0.000000897 0.000001924 4 8 -0.000000468 0.000000638 0.000000211 5 7 0.000000100 -0.000000288 0.000001588 6 7 0.000000132 -0.000000314 -0.000000960 7 7 -0.000000044 0.000000023 0.000001888 8 7 0.000000170 -0.000000260 0.000002756 9 7 -0.000000601 0.000000681 -0.000002451 10 6 -0.000000020 -0.000000040 0.000000722 11 6 0.000000131 -0.000000002 -0.000000543 12 6 0.000000478 -0.000000426 0.000000813 13 6 -0.000000066 0.000000380 0.000000624 14 6 -0.000000363 0.000000370 -0.000000982 15 6 0.000000265 -0.000000347 -0.000000821 16 6 0.000000201 -0.000000237 0.000001265 17 6 -0.000000656 0.000001028 0.000001049 18 6 0.000000324 -0.000000684 -0.000001384 19 6 -0.000000161 0.000000039 0.000001193 20 6 -0.000000898 0.000001135 0.000001547 21 6 0.000000878 -0.000000653 0.000002662 22 6 0.000000857 -0.000001167 -0.000001435 23 6 -0.000000010 0.000000799 0.000001588 24 6 0.000000134 -0.000000426 -0.000001680 25 6 0.000000045 0.000000341 0.000003317 26 6 0.000000510 -0.000000759 -0.000002142 27 6 -0.000000351 0.000000367 -0.000001383 28 6 0.000000172 -0.000000530 -0.000002321 29 6 -0.000000398 0.000000594 -0.000001516 30 6 -0.000000187 0.000000171 -0.000002069 31 6 -0.000000397 0.000000497 -0.000002289 32 1 0.000000339 -0.000000553 -0.000000475 33 1 0.000000405 -0.000000588 0.000000709 34 1 0.000000625 -0.000001073 0.000000799 35 1 -0.000000596 0.000000876 -0.000001046 36 1 -0.000000536 0.000000716 -0.000000762 37 1 -0.000000272 0.000000298 -0.000001682 38 1 -0.000000368 0.000000747 0.000001017 39 1 -0.000000812 0.000001358 0.000001024 40 1 0.000000352 -0.000000363 0.000001482 41 1 -0.000001070 0.000001744 0.000001705 42 1 0.000000710 -0.000001053 0.000002420 43 1 0.000001145 -0.000001728 -0.000001704 44 1 -0.000000293 0.000000619 0.000003291 45 1 0.000000731 -0.000001342 -0.000002259 46 1 -0.000000454 0.000000652 -0.000001059 47 1 0.000000415 -0.000000829 -0.000002666 48 1 -0.000000830 0.000001151 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000056 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= -4.50D-11 DEPred=-2.53D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.84851751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477942D-03 Quartic linear search produced a step of -0.16261. Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 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1.56144 A2 1.86053 0.00000 -0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 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3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 -0.00000 0.00000 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 0.00000 0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.567808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645138 2.625600 2 9 0 -3.560384 -0.997024 1.758464 3 9 0 -6.956536 -0.901354 -1.468948 4 8 0 -0.770052 0.266342 -1.211780 5 7 0 -2.127421 1.985370 0.758450 6 7 0 1.553466 -1.072885 0.258502 7 7 0 -1.847161 2.694292 -0.356558 8 7 0 -3.715144 3.485889 0.629598 9 7 0 8.604805 0.948083 -1.738065 10 6 0 -1.495739 -0.219739 -0.106951 11 6 0 -0.874990 -1.587782 0.300826 12 6 0 -1.371151 0.792303 1.060046 13 6 0 -2.971508 -0.418694 -0.465823 14 6 0 -0.802826 -2.540052 -0.894129 15 6 0 0.486436 -1.413596 0.912335 16 6 0 -3.933701 -0.792075 0.472929 17 6 0 -3.419117 -0.217996 -1.772634 18 6 0 2.652044 -0.969276 1.079839 19 6 0 -5.274920 -0.960548 0.168008 20 6 0 -4.754759 -0.376487 -2.130783 21 6 0 -3.248286 2.459364 1.322256 22 6 0 2.407038 -1.242433 2.403197 23 6 0 -5.662747 -0.745289 -1.148043 24 6 0 3.938458 -0.572863 0.494676 25 6 0 -2.827861 3.582711 -0.387809 26 6 0 5.135988 -0.650095 1.222211 27 6 0 3.975509 -0.100892 -0.826460 28 6 0 6.337635 -0.258574 0.653772 29 6 0 5.172019 0.291813 -1.406255 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619462 -1.257423 32 1 0 -1.535685 -2.012694 1.063683 33 1 0 -0.318985 1.059884 1.182466 34 1 0 -1.749378 0.384425 1.996086 35 1 0 -0.130768 -2.138338 -1.653808 36 1 0 -1.793455 -2.675381 -1.336235 37 1 0 -0.427949 -3.516435 -0.576274 38 1 0 -0.979132 1.217329 -1.286367 39 1 0 -2.686995 0.064213 -2.521122 40 1 0 -5.989052 -1.246855 0.931380 41 1 0 -5.092927 -0.218759 -3.149162 42 1 0 -3.672773 2.036703 2.221841 43 1 0 3.089899 -1.218586 3.241060 44 1 0 -2.894437 4.325752 -1.170335 45 1 0 5.135241 -1.030708 2.238697 46 1 0 3.048588 -0.045187 -1.387253 47 1 0 7.260725 -0.322526 1.220869 48 1 0 5.194293 0.658919 -2.427393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300970 0.000000 5 N 4.998584 3.456601 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811631 7 N 5.874077 4.586314 6.346006 2.790432 1.350688 8 N 7.092966 4.625452 5.844520 4.736003 2.188384 9 N 9.346486 12.806288 15.673167 9.414335 11.067485 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370909 2.395154 3.813846 12 C 3.594504 2.912425 6.360880 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423248 2.826810 14 C 3.952460 4.125689 6.394051 2.824504 4.996500 15 C 1.749860 4.155264 7.831394 2.985434 4.290559 16 C 5.230962 1.354241 3.594490 3.737268 3.325413 17 C 6.230560 3.618770 3.615595 2.750761 3.595788 18 C 2.537308 6.249445 9.941113 4.299884 5.628188 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389889 4.115561 2.358248 4.139527 4.563874 21 C 5.881049 3.497757 5.730302 4.168013 1.341226 22 C 1.713114 6.007165 10.138360 5.043645 5.803897 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075405 5.078023 6.588551 25 C 7.018630 5.110484 6.190448 3.988961 2.087109 26 C 4.704941 8.719795 12.390908 6.453331 7.740662 27 C 4.966003 8.017143 10.980124 4.775320 6.641549 28 C 6.079132 9.986813 13.477911 7.367159 8.758048 29 C 6.285011 9.377175 12.187264 5.945307 7.799737 30 C 6.760639 10.285032 13.388223 7.151854 8.786921 31 C 8.185520 11.670911 14.634949 8.375267 10.025283 32 H 2.798284 2.369328 6.085632 3.310276 4.053127 33 H 3.249184 3.881922 7.411715 2.562339 2.075271 34 H 3.285815 2.290112 6.385467 3.356103 2.058564 35 H 4.398231 4.970761 6.939410 2.527163 5.177893 36 H 4.823026 3.939046 5.460970 3.117142 5.120726 37 H 3.893263 4.648719 7.089285 3.851013 5.910969 38 H 5.148867 4.564781 6.344408 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330215 3.841818 40 H 6.966791 2.577772 2.610933 5.841306 5.038788 41 H 8.342799 5.199921 2.600402 4.761934 5.377903 42 H 5.774125 3.070969 5.747800 4.832155 2.128911 43 H 2.450278 6.817144 11.100255 6.077171 6.606747 44 H 7.961943 6.111735 6.626647 4.581872 3.128245 45 H 4.438191 8.708941 12.648099 6.961365 8.002131 46 H 4.890286 7.381060 10.042021 3.835342 5.959720 47 H 6.784024 10.855430 14.481045 8.411773 9.678713 48 H 7.108609 9.844183 12.288031 6.099610 8.094230 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976989 2.255768 0.000000 9 N 7.602104 10.686506 12.799509 0.000000 10 C 3.187329 2.945739 4.381773 10.297832 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560166 2.418866 3.596525 10.362114 1.549720 13 C 4.629039 3.311613 4.122949 11.725941 1.531752 14 C 3.005537 5.364511 6.864058 10.068905 2.546297 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146861 4.286408 12.850323 2.570504 17 C 5.439020 3.599687 4.424603 12.080383 2.544383 18 C 1.375573 5.977275 7.784105 6.859462 4.378856 19 C 6.829909 5.038111 4.734635 14.139405 3.860908 20 C 6.781398 4.586032 4.859882 13.430810 3.839489 21 C 6.055177 2.199263 1.323437 12.334719 3.505944 22 C 2.314529 6.419677 7.936233 7.769217 4.751675 23 C 7.359309 5.197679 4.985583 14.379802 4.327128 24 C 2.448262 6.698678 8.664253 5.391958 5.478791 25 C 6.425598 1.323645 1.353426 11.809755 4.038818 26 C 3.733892 7.902013 9.787752 4.832195 6.777292 27 C 2.826342 6.475905 8.609950 4.833400 5.519636 28 C 4.869046 8.759627 10.727532 3.509554 7.870321 29 C 4.210432 7.492840 9.660666 3.510671 6.812406 30 C 5.062384 8.579479 10.672158 2.592225 7.888490 31 C 6.457100 9.711889 11.821861 1.163351 9.204208 32 H 3.327824 4.926441 5.930674 10.929114 2.141651 33 H 2.984709 2.715732 4.210113 9.390210 2.164435 34 H 4.006460 3.298482 3.917985 11.021375 2.202751 35 H 2.762022 5.289913 7.049370 9.265168 2.817257 36 H 4.038943 5.458575 6.746750 11.018837 2.762237 37 H 3.254811 6.374604 7.828941 10.142600 3.496949 38 H 3.747767 1.949215 4.037703 9.598353 1.929526 39 H 5.196230 3.508273 4.763612 11.353376 2.707017 40 H 7.574471 5.860605 5.259335 14.997479 4.724718 41 H 7.517729 5.178755 5.468247 13.819572 4.711136 42 H 6.390447 3.226984 2.153410 12.946231 3.905673 43 H 3.358199 7.254518 8.675276 7.739531 5.764976 44 H 7.139377 2.102542 2.149113 11.998481 4.873257 45 H 4.092928 8.328560 10.065692 5.636322 7.080228 46 H 2.449503 5.703984 7.892037 5.655193 4.724463 47 H 5.836265 9.723325 11.632855 3.489454 8.857163 48 H 4.844461 7.616638 9.834379 3.491473 7.135336 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395166 3.837531 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887931 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860307 5.826877 20 C 4.736303 4.795441 2.440053 4.672055 6.148682 21 C 4.801588 2.524179 3.399567 5.990559 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186953 6.519529 24 C 4.923101 5.511376 6.978105 5.317743 3.577391 25 C 5.569732 3.464774 4.004742 6.468798 6.134983 26 C 6.153053 6.667059 8.284594 6.581819 4.722000 27 C 5.197014 5.739641 6.963627 5.365312 4.113421 28 C 7.342569 7.790686 9.377594 7.654236 5.969711 29 C 6.558454 7.010435 8.228381 6.631780 5.498996 30 C 7.519751 7.943272 9.356033 7.678964 6.297372 31 C 8.893007 9.264977 10.649476 8.982338 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088849 2.863494 4.219226 3.066962 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602692 4.903388 40 H 5.164055 5.049725 3.426894 5.648165 6.477663 41 H 5.618508 5.708878 3.426470 5.373875 7.003762 42 H 4.965359 2.862824 3.707329 6.236389 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419687 4.447501 4.797088 7.182645 6.979107 45 H 6.339444 6.858989 8.567868 6.881377 4.849456 46 H 4.541330 5.121011 6.101646 4.615291 3.704763 47 H 8.284758 8.705056 10.370765 8.626210 6.868523 48 H 7.023321 7.435394 8.466954 6.967766 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429725 4.095826 6.828486 4.139485 4.715400 22 C 6.643322 7.240933 1.373288 8.005498 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083150 25 C 4.593746 4.088117 7.273509 5.190205 4.735625 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044983 7.455834 2.477827 9.343362 8.831466 28 C 10.286772 10.054019 3.777594 11.643889 11.437169 29 C 9.360571 8.614044 3.757830 10.638855 9.975594 30 C 10.406322 9.851858 4.267278 11.724805 11.227261 31 C 11.745572 11.060551 5.696125 13.047266 12.423224 32 H 2.754883 3.848760 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599311 5.447252 5.719866 34 H 2.911259 4.165837 4.695160 4.192883 5.161623 35 H 4.560453 3.809865 4.072293 5.582875 4.971209 36 H 3.376473 2.978584 5.339538 4.162211 3.832172 37 H 4.562156 4.610647 4.326325 5.529886 5.567500 38 H 3.982752 2.872306 4.854442 5.031118 4.184334 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335980 4.593892 7.095307 3.970972 5.093085 43 H 7.561443 8.276811 2.219177 8.915179 9.544867 44 H 5.474719 4.613427 7.991499 5.950028 5.147262 45 H 9.242326 9.483054 2.740984 10.614335 10.832010 46 H 7.264329 6.481480 2.664157 8.516895 7.845688 47 H 11.229206 11.091935 4.655977 12.595951 12.474307 48 H 9.686978 8.682657 4.627605 10.907025 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845029 0.000000 23 C 4.711880 8.830622 0.000000 24 C 7.844015 2.536932 9.742248 0.000000 25 C 2.088776 7.646953 5.229352 7.989408 0.000000 26 C 8.942862 3.031957 11.056213 1.403336 9.161424 27 C 7.959592 3.767480 9.665126 1.403399 7.749012 28 C 9.986187 4.413396 12.144653 2.424900 9.992330 29 C 9.112879 4.950854 10.887351 2.425464 8.710069 30 C 10.065832 5.213672 12.071546 2.799734 9.789910 31 C 11.299299 6.618850 13.330883 4.228608 10.873279 32 H 4.795745 4.234698 4.850844 5.688860 5.923268 33 H 3.249444 3.771214 6.102927 4.611371 3.889071 34 H 2.646912 4.481985 5.145509 5.960042 4.132204 35 H 6.301963 4.868510 5.727057 4.860586 6.450384 36 H 5.962358 5.803519 4.328059 6.373981 6.413518 37 H 6.875238 4.699519 5.950570 5.373738 7.496197 38 H 3.673775 5.579378 5.080085 5.528073 3.133725 39 H 4.563262 7.204541 3.375758 7.307361 4.117123 40 H 4.626084 8.524118 2.163803 9.959941 5.920988 41 H 5.528890 9.387548 2.146254 9.745196 5.216010 42 H 1.080780 6.910117 4.801625 8.229445 3.148697 43 H 7.575071 1.081149 9.802910 2.946122 8.440439 44 H 3.133947 8.478234 5.777500 8.570715 1.081153 45 H 9.127102 2.741346 11.320248 2.164144 9.570431 46 H 7.298276 4.026475 8.742695 2.147549 6.978050 47 H 10.871453 5.079607 13.145593 3.409910 10.937014 48 H 9.411621 5.892243 11.021972 3.410703 8.778577 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716847 4.881175 6.806500 6.119030 6.982093 34 H 7.005524 6.401299 8.222836 7.712991 8.537689 35 H 6.182643 4.658025 7.120300 5.838361 6.975630 36 H 7.659282 6.337887 8.712962 7.571457 8.677670 37 H 6.512131 5.578438 7.609192 6.822849 7.747775 38 H 6.868401 5.147591 7.712166 6.221544 7.433786 39 H 8.701830 6.876634 9.572256 7.940958 9.237192 40 H 11.144829 10.183109 12.369356 11.506587 12.538437 41 H 11.132190 9.361910 12.046644 10.424371 11.727796 42 H 9.263499 8.506332 10.389197 9.717925 10.598523 43 H 2.930087 4.310251 4.261862 5.311691 5.293935 44 H 9.745310 8.179829 10.467787 9.021975 10.139112 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295784 3.306843 0.000000 34 H 9.899866 2.580934 1.778833 0.000000 35 H 8.215285 3.061753 4.278843 4.722918 0.000000 36 H 9.952633 2.503039 4.740266 4.524237 1.775893 37 H 9.054266 2.485513 4.903850 4.855916 1.774415 38 H 8.597636 4.033056 2.560413 3.472968 3.480695 39 H 10.376849 4.299986 4.507260 4.624590 3.483928 40 H 13.887846 4.520674 6.126479 4.665781 6.465093 41 H 12.858143 5.798296 6.571791 6.165771 5.526652 42 H 11.880073 4.722933 3.644498 2.545671 6.708012 43 H 6.628312 5.173742 4.587998 5.247685 5.931135 44 H 11.127799 6.856599 4.778548 5.183768 7.046707 45 H 4.583595 6.844429 5.935890 7.032740 6.641482 46 H 4.599186 5.558213 4.377806 5.886597 3.815840 47 H 2.672599 8.958694 7.704839 9.070981 8.136038 48 H 2.673289 8.038516 6.602128 8.237541 6.064599 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115725 4.659051 2.402310 0.000000 40 H 4.978534 6.192728 6.007487 4.954014 0.000000 41 H 4.495354 6.265496 4.738741 2.502602 4.302423 42 H 6.196409 7.013963 4.498289 5.230505 4.220450 43 H 6.849892 5.676919 6.556545 8.259589 9.368179 44 H 7.089115 8.242353 3.652965 4.475308 6.711766 45 H 7.968181 6.712077 7.407111 9.221827 11.202932 46 H 5.510526 4.979313 4.222162 5.847609 9.407391 47 H 9.698086 8.517423 8.749436 10.635280 13.285134 48 H 7.819003 7.243607 6.302773 7.904250 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430399 7.574262 0.000000 44 H 5.422333 4.165623 9.274286 0.000000 45 H 11.588947 9.326865 2.285487 10.236645 0.000000 46 H 8.331789 7.908004 4.774919 7.380495 4.298010 47 H 13.104222 11.229839 4.720157 11.421544 2.460727 48 H 10.349791 10.106361 6.331260 8.969584 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571181407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028214185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000905 -0.000001486 -0.000001091 2 9 0.000000601 -0.000000845 0.000000701 3 9 -0.000000565 0.000000910 0.000001946 4 8 -0.000000397 0.000000651 0.000000395 5 7 0.000000085 -0.000000441 0.000001757 6 7 0.000000078 -0.000000218 -0.000001098 7 7 0.000000032 0.000000201 0.000002041 8 7 0.000000297 -0.000000322 0.000003176 9 7 -0.000000606 0.000000666 -0.000002441 10 6 -0.000000061 0.000000084 0.000000420 11 6 0.000000060 -0.000000101 -0.000000516 12 6 0.000000495 -0.000000518 0.000000909 13 6 -0.000000222 0.000000274 0.000000853 14 6 -0.000000348 0.000000439 -0.000001031 15 6 0.000000314 -0.000000461 -0.000000872 16 6 0.000000198 -0.000000160 0.000000938 17 6 -0.000000567 0.000000999 0.000001156 18 6 0.000000355 -0.000000705 -0.000001434 19 6 0.000000065 0.000000022 0.000001367 20 6 -0.000000711 0.000001215 0.000001441 21 6 0.000000648 -0.000000575 0.000002510 22 6 0.000000756 -0.000001216 -0.000001386 23 6 -0.000000398 0.000000710 0.000001638 24 6 0.000000213 -0.000000342 -0.000001627 25 6 -0.000000067 0.000000298 0.000002862 26 6 0.000000406 -0.000000837 -0.000002116 27 6 -0.000000307 0.000000394 -0.000001351 28 6 0.000000189 -0.000000521 -0.000002214 29 6 -0.000000510 0.000000586 -0.000001652 30 6 -0.000000261 0.000000171 -0.000002068 31 6 -0.000000263 0.000000528 -0.000002351 32 1 0.000000316 -0.000000512 -0.000000479 33 1 0.000000460 -0.000000633 0.000000732 34 1 0.000000669 -0.000001015 0.000000796 35 1 -0.000000622 0.000000841 -0.000001030 36 1 -0.000000502 0.000000726 -0.000000747 37 1 -0.000000271 0.000000292 -0.000001662 38 1 -0.000000397 0.000000665 0.000001028 39 1 -0.000000862 0.000001370 0.000000991 40 1 0.000000306 -0.000000362 0.000001444 41 1 -0.000001093 0.000001751 0.000001657 42 1 0.000000834 -0.000001071 0.000002288 43 1 0.000001096 -0.000001752 -0.000001685 44 1 -0.000000291 0.000000677 0.000003262 45 1 0.000000765 -0.000001305 -0.000002303 46 1 -0.000000467 0.000000621 -0.000001064 47 1 0.000000449 -0.000000817 -0.000002649 48 1 -0.000000803 0.000001125 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001111 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 0.000000024 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 5.55D-11 DEPred=-6.57D-12 R=-8.45D+00 Trust test=-8.45D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.10886461D-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= 2.08477942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 0.00000 -0.00000 -0.00000 2.20714 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92721 A55 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 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0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-4.338003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645133 2.625603 2 9 0 -3.560383 -0.997030 1.758464 3 9 0 -6.956537 -0.901357 -1.468946 4 8 0 -0.770052 0.266336 -1.211782 5 7 0 -2.127420 1.985370 0.758442 6 7 0 1.553465 -1.072886 0.258504 7 7 0 -1.847160 2.694288 -0.356568 8 7 0 -3.715134 3.485898 0.629593 9 7 0 8.604804 0.948087 -1.738063 10 6 0 -1.495740 -0.219742 -0.106952 11 6 0 -0.874991 -1.587784 0.300828 12 6 0 -1.371153 0.792302 1.060042 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802827 -2.540058 -0.894123 15 6 0 0.486436 -1.413595 0.912338 16 6 0 -3.933701 -0.792080 0.472929 17 6 0 -3.419119 -0.217999 -1.772634 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274920 -0.960552 0.168008 20 6 0 -4.754760 -0.376490 -2.130782 21 6 0 -3.248279 2.459373 1.322253 22 6 0 2.407036 -1.242425 2.403199 23 6 0 -5.662748 -0.745293 -1.148042 24 6 0 3.938457 -0.572861 0.494677 25 6 0 -2.827855 3.582712 -0.387818 26 6 0 5.135990 -0.650118 1.222204 27 6 0 3.975504 -0.100866 -0.826451 28 6 0 6.337637 -0.258595 0.653765 29 6 0 5.172014 0.291840 -1.406245 30 6 0 6.360800 0.216230 -0.666400 31 6 0 7.597641 0.619465 -1.257422 32 1 0 -1.535685 -2.012694 1.063687 33 1 0 -0.318987 1.059883 1.182465 34 1 0 -1.749382 0.384427 1.996082 35 1 0 -0.130768 -2.138346 -1.653803 36 1 0 -1.793455 -2.675388 -1.336229 37 1 0 -0.427950 -3.516440 -0.576265 38 1 0 -0.979132 1.217323 -1.286371 39 1 0 -2.686997 0.064210 -2.521123 40 1 0 -5.989051 -1.246860 0.931381 41 1 0 -5.092929 -0.218761 -3.149161 42 1 0 -3.672765 2.036717 2.221841 43 1 0 3.089897 -1.218571 3.241062 44 1 0 -2.894431 4.325752 -1.170346 45 1 0 5.135246 -1.030752 2.238681 46 1 0 3.048580 -0.045144 -1.387238 47 1 0 7.260730 -0.322566 1.220855 48 1 0 5.194286 0.658963 -2.427377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998584 3.456607 6.051018 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058429 4.811630 7 N 5.874076 4.586318 6.346004 2.790431 1.350688 8 N 7.092965 4.625467 5.844533 4.736006 2.188384 9 N 9.346485 12.806286 15.673168 9.414334 11.067481 10 C 3.817427 2.889066 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395154 3.813846 12 C 3.594504 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372487 4.137592 2.423249 2.826810 14 C 3.952460 4.125684 6.394052 2.824505 4.996500 15 C 1.749860 4.155262 7.831395 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249443 9.941113 4.299883 5.628186 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389890 4.115561 2.358248 4.139528 4.563871 21 C 5.881048 3.497772 5.730312 4.168016 1.341226 22 C 1.713114 6.007162 10.138360 5.043643 5.803893 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616408 11.075405 5.078022 6.588549 25 C 7.018629 5.110494 6.190454 3.988963 2.087109 26 C 4.704941 8.719795 12.390909 6.453333 7.740672 27 C 4.966002 8.017137 10.980123 4.775314 6.641532 28 C 6.079131 9.986814 13.477912 7.367161 8.758055 29 C 6.285010 9.377170 12.187263 5.945301 7.799721 30 C 6.760638 10.285030 13.388224 7.151853 8.786917 31 C 8.185520 11.670910 14.634949 8.375266 10.025279 32 H 2.798283 2.369323 6.085633 3.310276 4.053127 33 H 3.249181 3.881921 7.411714 2.562341 2.075272 34 H 3.285818 2.290111 6.385461 3.356103 2.058563 35 H 4.398231 4.970757 6.939411 2.527165 5.177893 36 H 4.823026 3.939041 5.460972 3.117143 5.120727 37 H 3.893262 4.648712 7.089287 3.851014 5.910969 38 H 5.148866 4.564782 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330216 3.841812 40 H 6.966790 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600403 4.761935 5.377899 42 H 5.774125 3.070988 5.747812 4.832159 2.128911 43 H 2.450278 6.817141 11.100254 6.077169 6.606742 44 H 7.961942 6.111744 6.626653 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961370 8.002150 46 H 4.890285 7.381051 10.042019 3.835330 5.959690 47 H 6.784024 10.855433 14.481047 8.411777 9.678727 48 H 7.108608 9.844176 12.288030 6.099602 8.094206 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976988 2.255768 0.000000 9 N 7.602104 10.686501 12.799498 0.000000 10 C 3.187329 2.945738 4.381778 10.297831 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560166 2.418867 3.596525 10.362113 1.549720 13 C 4.629039 3.311612 4.122959 11.725941 1.531752 14 C 3.005537 5.364510 6.864065 10.068908 2.546298 15 C 1.296971 4.891880 6.460509 8.860591 2.528489 16 C 5.498529 4.146863 4.286422 12.850322 2.570503 17 C 5.439021 3.599682 4.424611 12.080384 2.544383 18 C 1.375573 5.977272 7.784101 6.859462 4.378855 19 C 6.829909 5.038112 4.734651 14.139404 3.860907 20 C 6.781399 4.586027 4.859891 13.430811 3.839489 21 C 6.055177 2.199263 1.323437 12.334711 3.505949 22 C 2.314529 6.419674 7.936227 7.769216 4.751674 23 C 7.359309 5.197678 4.985596 14.379802 4.327127 24 C 2.448262 6.698675 8.664247 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809746 4.038820 26 C 3.733890 7.902023 9.787758 4.832195 6.777295 27 C 2.826344 6.475886 8.609928 4.833400 5.519630 28 C 4.869045 8.759635 10.727536 3.509554 7.870324 29 C 4.210434 7.492822 9.660644 3.510672 6.812401 30 C 5.062384 8.579474 10.672149 2.592225 7.888490 31 C 6.457101 9.711885 11.821851 1.163351 9.204207 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984708 2.715735 4.210111 9.390209 2.164436 34 H 4.006463 3.298482 3.917984 11.021376 2.202750 35 H 2.762022 5.289912 7.049376 9.265171 2.817257 36 H 4.038943 5.458575 6.746759 11.018840 2.762237 37 H 3.254812 6.374603 7.828948 10.142605 3.496949 38 H 3.747765 1.949213 4.037705 9.598351 1.929525 39 H 5.196232 3.508265 4.763615 11.353378 2.707017 40 H 7.574469 5.860607 5.259352 14.997478 4.724718 41 H 7.517730 5.178749 5.468254 13.819574 4.711136 42 H 6.390447 3.226984 2.153410 12.946222 3.905678 43 H 3.358199 7.254512 8.675267 7.739528 5.764974 44 H 7.139375 2.102542 2.149113 11.998472 4.873259 45 H 4.092924 8.328579 10.065710 5.636323 7.080233 46 H 2.449508 5.703950 7.892002 5.655193 4.724453 47 H 5.836264 9.723340 11.632866 3.489455 8.857167 48 H 4.844464 7.616611 9.834347 3.491472 7.135330 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837529 4.485195 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371226 2.449705 4.860306 5.826877 20 C 4.736304 4.795439 2.440053 4.672059 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395925 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511376 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004747 6.468802 6.134983 26 C 6.153051 6.667067 8.284596 6.581813 4.721999 27 C 5.197017 5.739630 6.963623 5.365322 4.113422 28 C 7.342568 7.790692 9.377595 7.654231 5.969710 29 C 6.558456 7.010425 8.228378 6.631790 5.498998 30 C 7.519751 7.943271 9.356032 7.678967 6.297372 31 C 8.893008 9.264976 10.649476 8.982341 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863491 4.219225 3.066964 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705444 3.781912 3.728799 39 H 3.738430 3.884109 2.130352 3.602699 4.903390 40 H 5.164053 5.049725 3.426894 5.648163 6.477661 41 H 5.618510 5.708875 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707340 6.236397 5.560432 43 H 4.949912 5.357372 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339440 6.859004 8.567871 6.881364 4.849452 46 H 4.541334 5.120990 6.101640 4.615311 3.704766 47 H 8.284756 8.705067 10.370768 8.626202 6.868522 48 H 7.023325 7.435378 8.466949 6.967781 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749817 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429738 4.095832 6.828483 4.139498 4.715407 22 C 6.643320 7.240933 1.373288 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707175 1.467795 9.227314 9.083150 25 C 4.593754 4.088119 7.273505 5.190214 4.735627 26 C 9.101696 9.074451 2.508411 10.468751 10.447217 27 C 8.044979 7.455832 2.477827 9.343359 8.831465 28 C 10.286773 10.054021 3.777593 11.643890 11.437171 29 C 9.360567 8.614043 3.757830 10.638852 9.975593 30 C 10.406321 9.851858 4.267277 11.724804 11.227262 31 C 11.745571 11.060551 5.696125 13.047266 12.423225 32 H 2.754882 3.848762 4.315791 3.986366 4.821228 33 H 4.123029 4.469498 3.599309 5.447252 5.719865 34 H 2.911256 4.165832 4.695162 4.192879 5.161618 35 H 4.560452 3.809869 4.072293 5.582875 4.971212 36 H 3.376471 2.978589 5.339538 4.162209 3.832177 37 H 4.562153 4.610651 4.326326 5.529884 5.567504 38 H 3.982752 2.872305 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335996 4.593900 7.095304 3.970989 5.093094 43 H 7.561441 8.276810 2.219177 8.915178 9.544866 44 H 5.474727 4.613428 7.991496 5.950036 5.147265 45 H 9.242328 9.483057 2.740983 10.614337 10.832012 46 H 7.264323 6.481476 2.664157 8.516890 7.845685 47 H 11.229209 11.091938 4.655977 12.595953 12.474309 48 H 9.686973 8.682654 4.627605 10.907022 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711890 8.830622 0.000000 24 C 7.844010 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229358 7.989403 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161433 27 C 7.959573 3.767478 9.665124 1.403399 7.748990 28 C 9.986191 4.413396 12.144654 2.424900 9.992336 29 C 9.112861 4.950852 10.887349 2.425464 8.710048 30 C 10.065824 5.213671 12.071546 2.799734 9.789902 31 C 11.299291 6.618849 13.330884 4.228608 10.873271 32 H 4.795750 4.234697 4.850845 5.688859 5.923271 33 H 3.249441 3.771209 6.102926 4.611369 3.889071 34 H 2.646911 4.481987 5.145504 5.960045 4.132204 35 H 6.301968 4.868511 5.727058 4.860587 6.450388 36 H 5.962366 5.803519 4.328061 6.373982 6.413523 37 H 6.875243 4.699521 5.950572 5.373740 7.496200 38 H 3.673776 5.579375 5.080085 5.528071 3.133726 39 H 4.563264 7.204541 3.375758 7.307362 4.117121 40 H 4.626098 8.524116 2.163803 9.959940 5.920998 41 H 5.528895 9.387549 2.146254 9.745197 5.216011 42 H 1.080780 6.910112 4.801637 8.229441 3.148696 43 H 7.575063 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478229 5.777506 8.570709 1.081153 45 H 9.127119 2.741349 11.320250 2.164144 9.570450 46 H 7.298245 4.026472 8.742692 2.147550 6.978014 47 H 10.871464 5.079608 13.145595 3.409910 10.937028 48 H 9.411594 5.892241 11.021970 3.410703 8.778545 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131958 8.076763 7.510304 8.385451 33 H 5.716857 4.881161 6.806508 6.119019 6.982091 34 H 7.005535 6.401291 8.222845 7.712984 8.537690 35 H 6.182636 4.658037 7.120295 5.838372 6.975633 36 H 7.659276 6.337896 8.712957 7.571466 8.677673 37 H 6.512121 5.578454 7.609185 6.822863 7.747779 38 H 6.868406 5.147579 7.712170 6.221534 7.433784 39 H 8.701832 6.876633 9.572258 7.940958 9.237192 40 H 11.144830 10.183106 12.369357 11.506583 12.538435 41 H 11.132192 9.361910 12.046646 10.424371 11.727797 42 H 9.263505 8.506314 10.389200 9.717907 10.598516 43 H 2.930090 4.310247 4.261863 5.311687 5.293932 44 H 9.745318 8.179805 10.467793 9.021952 10.139103 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295783 3.306840 0.000000 34 H 9.899868 2.580933 1.778833 0.000000 35 H 8.215288 3.061753 4.278844 4.722918 0.000000 36 H 9.952636 2.503039 4.740266 4.524235 1.775893 37 H 9.054270 2.485513 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299989 4.507260 4.624586 3.483935 40 H 13.887845 4.520672 6.126478 4.665777 6.465091 41 H 12.858144 5.798299 6.571791 6.165766 5.526657 42 H 11.880065 4.722940 3.644494 2.545669 6.708019 43 H 6.628310 5.173742 4.587992 5.247686 5.931136 44 H 11.127790 6.856602 4.778549 5.183767 7.046710 45 H 4.583596 6.844424 5.935907 7.032758 6.641468 46 H 4.599187 5.558217 4.377781 5.886581 3.815863 47 H 2.672600 8.958692 7.704852 9.070995 8.136029 48 H 2.673289 8.038519 6.602111 8.237529 6.064615 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115732 4.659058 2.402308 0.000000 40 H 4.978531 6.192724 6.007488 4.954014 0.000000 41 H 4.495361 6.265502 4.738740 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230509 4.220468 43 H 6.849894 5.676921 6.556541 8.259589 9.368177 44 H 7.089120 8.242356 3.652966 4.475306 6.711776 45 H 7.968168 6.712057 7.407121 9.221830 11.202933 46 H 5.510544 4.979341 4.222140 5.847606 9.407385 47 H 9.698078 8.517410 8.749444 10.635284 13.285135 48 H 7.819017 7.243628 6.302757 7.904248 11.831333 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422333 4.165623 9.274277 0.000000 45 H 11.588949 9.326881 2.285496 10.236664 0.000000 46 H 8.331788 7.907976 4.774914 7.380457 4.298010 47 H 13.104225 11.229849 4.720160 11.421558 2.460728 48 H 10.349790 10.106336 6.331255 8.969548 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569648762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026681824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1384 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 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 0.000000837 -0.000001287 -0.000001047 2 9 0.000000606 -0.000000860 0.000000816 3 9 -0.000000406 0.000000927 0.000001992 4 8 -0.000000446 0.000000597 0.000000440 5 7 0.000000516 -0.000000352 0.000001755 6 7 0.000000059 -0.000000161 -0.000001045 7 7 -0.000000126 0.000000259 0.000002057 8 7 0.000000324 -0.000000209 0.000003111 9 7 -0.000000575 0.000000695 -0.000002450 10 6 0.000000096 0.000000094 0.000000362 11 6 0.000000095 -0.000000228 -0.000000477 12 6 0.000000361 -0.000000510 0.000000961 13 6 -0.000000063 0.000000286 0.000000874 14 6 -0.000000358 0.000000495 -0.000001016 15 6 0.000000327 -0.000000574 -0.000000956 16 6 0.000000040 -0.000000183 0.000000983 17 6 -0.000000720 0.000000999 0.000000950 18 6 0.000000338 -0.000000570 -0.000001408 19 6 0.000000036 0.000000027 0.000001318 20 6 -0.000000744 0.000001201 0.000001534 21 6 0.000000369 -0.000000616 0.000002423 22 6 0.000000867 -0.000001421 -0.000001497 23 6 -0.000000464 0.000000717 0.000001524 24 6 0.000000149 -0.000000349 -0.000001612 25 6 0.000000012 0.000000214 0.000002859 26 6 0.000000383 -0.000000787 -0.000002082 27 6 -0.000000297 0.000000310 -0.000001396 28 6 0.000000268 -0.000000499 -0.000002267 29 6 -0.000000513 0.000000602 -0.000001648 30 6 -0.000000249 0.000000166 -0.000002021 31 6 -0.000000332 0.000000471 -0.000002317 32 1 0.000000317 -0.000000524 -0.000000504 33 1 0.000000436 -0.000000633 0.000000685 34 1 0.000000715 -0.000001026 0.000000862 35 1 -0.000000604 0.000000858 -0.000001054 36 1 -0.000000529 0.000000729 -0.000000753 37 1 -0.000000276 0.000000307 -0.000001651 38 1 -0.000000396 0.000000698 0.000000985 39 1 -0.000000845 0.000001357 0.000000988 40 1 0.000000302 -0.000000357 0.000001443 41 1 -0.000001071 0.000001744 0.000001695 42 1 0.000000817 -0.000001123 0.000002410 43 1 0.000001107 -0.000001792 -0.000001673 44 1 -0.000000291 0.000000653 0.000003290 45 1 0.000000761 -0.000001296 -0.000002296 46 1 -0.000000466 0.000000630 -0.000001048 47 1 0.000000432 -0.000000806 -0.000002661 48 1 -0.000000801 0.000001127 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001110 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 0.000000025 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= -6.82D-12 DEPred=-4.34D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.27792150D-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= 2.08477944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.942111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645131 2.625602 2 9 0 -3.560385 -0.997030 1.758463 3 9 0 -6.956535 -0.901354 -1.468951 4 8 0 -0.770051 0.266339 -1.211779 5 7 0 -2.127421 1.985369 0.758449 6 7 0 1.553466 -1.072887 0.258503 7 7 0 -1.847160 2.694290 -0.356559 8 7 0 -3.715139 3.485893 0.629598 9 7 0 8.604805 0.948082 -1.738067 10 6 0 -1.495739 -0.219741 -0.106951 11 6 0 -0.874990 -1.587784 0.300827 12 6 0 -1.371153 0.792301 1.060046 13 6 0 -2.971507 -0.418696 -0.465824 14 6 0 -0.802827 -2.540055 -0.894126 15 6 0 0.486436 -1.413596 0.912337 16 6 0 -3.933702 -0.792079 0.472928 17 6 0 -3.419117 -0.217996 -1.772635 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274920 -0.960551 0.168005 20 6 0 -4.754758 -0.376486 -2.130784 21 6 0 -3.248283 2.459367 1.322256 22 6 0 2.407037 -1.242426 2.403199 23 6 0 -5.662747 -0.745290 -1.148045 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827857 3.582712 -0.387809 26 6 0 5.135988 -0.650101 1.222209 27 6 0 3.975507 -0.100884 -0.826458 28 6 0 6.337635 -0.258580 0.653769 29 6 0 5.172016 0.291820 -1.406253 30 6 0 6.360800 0.216228 -0.666403 31 6 0 7.597642 0.619461 -1.257425 32 1 0 -1.535685 -2.012695 1.063685 33 1 0 -0.318987 1.059882 1.182469 34 1 0 -1.749382 0.384423 1.996085 35 1 0 -0.130768 -2.138342 -1.653805 36 1 0 -1.793455 -2.675384 -1.336233 37 1 0 -0.427950 -3.516438 -0.576270 38 1 0 -0.979131 1.217327 -1.286366 39 1 0 -2.686994 0.064214 -2.521122 40 1 0 -5.989052 -1.246860 0.931377 41 1 0 -5.092926 -0.218756 -3.149163 42 1 0 -3.672772 2.036707 2.221842 43 1 0 3.089897 -1.218574 3.241062 44 1 0 -2.894432 4.325754 -1.170336 45 1 0 5.135242 -1.030720 2.238692 46 1 0 3.048585 -0.045175 -1.387249 47 1 0 7.260726 -0.322537 1.220864 48 1 0 5.194290 0.658930 -2.427390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266662 6.300970 0.000000 5 N 4.998579 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058428 4.811631 7 N 5.874072 4.586317 6.346006 2.790432 1.350688 8 N 7.092961 4.625460 5.844527 4.736005 2.188384 9 N 9.346486 12.806289 15.673166 9.414333 11.067485 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594500 2.912426 6.360879 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423248 2.826810 14 C 3.952462 4.125686 6.394051 2.824505 4.996500 15 C 1.749860 4.155264 7.831395 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615595 2.750761 3.595786 18 C 2.537308 6.249445 9.941112 4.299882 5.628186 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358247 4.139527 4.563872 21 C 5.881045 3.497766 5.730307 4.168014 1.341226 22 C 1.713114 6.007164 10.138360 5.043642 5.803892 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075405 5.078021 6.588550 25 C 7.018625 5.110491 6.190452 3.988962 2.087109 26 C 4.704941 8.719796 12.390907 6.453329 7.740664 27 C 4.966003 8.017142 10.980123 4.775316 6.641544 28 C 6.079132 9.986814 13.477910 7.367158 8.758050 29 C 6.285010 9.377174 12.187262 5.945304 7.799732 30 C 6.760639 10.285032 13.388222 7.151852 8.786920 31 C 8.185521 11.670912 14.634948 8.375265 10.025283 32 H 2.798284 2.369325 6.085634 3.310276 4.053126 33 H 3.249176 3.881922 7.411715 2.562341 2.075271 34 H 3.285813 2.290111 6.385463 3.356103 2.058564 35 H 4.398232 4.970759 6.939410 2.527165 5.177893 36 H 4.823028 3.939042 5.460970 3.117143 5.120726 37 H 3.893266 4.648715 7.089286 3.851014 5.910969 38 H 5.148862 4.564782 6.344407 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330215 3.841815 40 H 6.966792 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761934 5.377900 42 H 5.774121 3.070979 5.747804 4.832157 2.128911 43 H 2.450278 6.817143 11.100254 6.077167 6.606741 44 H 7.961937 6.111741 6.626652 4.581873 3.128245 45 H 4.438191 8.708943 12.648099 6.961365 8.002136 46 H 4.890286 7.381058 10.042019 3.835337 5.959711 47 H 6.784024 10.855432 14.481045 8.411772 9.678717 48 H 7.108609 9.844181 12.288029 6.099607 8.094224 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976989 2.255768 0.000000 9 N 7.602104 10.686504 12.799505 0.000000 10 C 3.187329 2.945739 4.381776 10.297832 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560167 2.418867 3.596525 10.362116 1.549720 13 C 4.629038 3.311613 4.122955 11.725941 1.531752 14 C 3.005536 5.364511 6.864062 10.068906 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498530 4.146863 4.286415 12.850323 2.570504 17 C 5.439019 3.599685 4.424607 12.080382 2.544383 18 C 1.375573 5.977271 7.784101 6.859463 4.378855 19 C 6.829909 5.038112 4.734644 14.139404 3.860908 20 C 6.781398 4.586030 4.859886 13.430809 3.839489 21 C 6.055178 2.199263 1.323437 12.334718 3.505947 22 C 2.314529 6.419672 7.936226 7.769217 4.751673 23 C 7.359309 5.197679 4.985590 14.379801 4.327128 24 C 2.448262 6.698675 8.664249 5.391958 5.478790 25 C 6.425598 1.323645 1.353426 11.809751 4.038820 26 C 3.733891 7.902014 9.787752 4.832195 6.777292 27 C 2.826343 6.475898 8.609942 4.833400 5.519633 28 C 4.869046 8.759627 10.727531 3.509554 7.870321 29 C 4.210433 7.492833 9.660658 3.510672 6.812404 30 C 5.062384 8.579476 10.672154 2.592225 7.888490 31 C 6.457100 9.711887 11.821857 1.163351 9.204207 32 H 3.327824 4.926441 5.930676 10.929115 2.141651 33 H 2.984710 2.715734 4.210112 9.390212 2.164436 34 H 4.006464 3.298482 3.917984 11.021379 2.202750 35 H 2.762021 5.289913 7.049373 9.265168 2.817257 36 H 4.038942 5.458575 6.746754 11.018837 2.762237 37 H 3.254811 6.374604 7.828945 10.142601 3.496949 38 H 3.747765 1.949214 4.037704 9.598351 1.929526 39 H 5.196230 3.508269 4.763613 11.353375 2.707017 40 H 7.574471 5.860607 5.259344 14.997479 4.724718 41 H 7.517729 5.178752 5.468250 13.819570 4.711136 42 H 6.390448 3.226984 2.153410 12.946230 3.905675 43 H 3.358199 7.254510 8.675268 7.739530 5.764973 44 H 7.139376 2.102542 2.149113 11.998476 4.873258 45 H 4.092926 8.328563 10.065695 5.636323 7.080229 46 H 2.449505 5.703973 7.892026 5.655194 4.724460 47 H 5.836265 9.723328 11.632856 3.489454 8.857164 48 H 4.844462 7.616630 9.834370 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837530 4.485196 17 C 3.556423 3.638535 1.395847 3.606759 4.887931 18 C 3.664612 4.391998 5.858031 4.277852 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826878 20 C 4.736304 4.795440 2.440053 4.672057 6.148682 21 C 4.801590 2.524179 3.399571 5.990562 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186953 6.519529 24 C 4.923101 5.511376 6.978104 5.317743 3.577391 25 C 5.569734 3.464775 4.004746 6.468800 6.134982 26 C 6.153053 6.667062 8.284593 6.581817 4.722000 27 C 5.197015 5.739639 6.963625 5.365315 4.113421 28 C 7.342569 7.790688 9.377594 7.654234 5.969711 29 C 6.558454 7.010434 8.228379 6.631783 5.498997 30 C 7.519751 7.943273 9.356032 7.678965 6.297372 31 C 8.893007 9.264979 10.649475 8.982338 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066964 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738429 3.884110 2.130352 3.602696 4.903388 40 H 5.164054 5.049725 3.426894 5.648164 6.477663 41 H 5.618509 5.708876 3.426470 5.373878 7.003763 42 H 4.965361 2.862824 3.707334 6.236392 5.560432 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419688 4.447501 4.797091 7.182648 6.979106 45 H 6.339442 6.858993 8.567868 6.881373 4.849454 46 H 4.541331 5.121006 6.101643 4.615297 3.704764 47 H 8.284757 8.705060 10.370765 8.626207 6.868523 48 H 7.023323 7.435391 8.466952 6.967770 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429731 4.095828 6.828484 4.139492 4.715402 22 C 6.643321 7.240932 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707173 1.467795 9.227314 9.083149 25 C 4.593752 4.088118 7.273505 5.190211 4.735627 26 C 9.101695 9.074449 2.508411 10.468750 10.447214 27 C 8.044982 7.455832 2.477827 9.343360 8.831464 28 C 10.286772 10.054018 3.777594 11.643890 11.437169 29 C 9.360569 8.614042 3.757830 10.638853 9.975592 30 C 10.406321 9.851856 4.267277 11.724804 11.227260 31 C 11.745572 11.060549 5.696125 13.047266 12.423222 32 H 2.754883 3.848762 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599309 5.447252 5.719866 34 H 2.911257 4.165834 4.695162 4.192881 5.161620 35 H 4.560452 3.809867 4.072293 5.582874 4.971210 36 H 3.376471 2.978586 5.339538 4.162209 3.832174 37 H 4.562154 4.610649 4.326326 5.529885 5.567502 38 H 3.982752 2.872306 4.854439 5.031119 4.184333 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403966 1.084588 42 H 3.335987 4.593895 7.095306 3.970980 5.093088 43 H 7.561442 8.276809 2.219177 8.915179 9.544865 44 H 5.474724 4.613429 7.991495 5.950034 5.147265 45 H 9.242327 9.483054 2.740984 10.614336 10.832010 46 H 7.264327 6.481477 2.664157 8.516893 7.845685 47 H 11.229207 11.091934 4.655977 12.595952 12.474306 48 H 9.686976 8.682654 4.627605 10.907024 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711884 8.830622 0.000000 24 C 7.844013 2.536932 9.742247 0.000000 25 C 2.088776 7.646946 5.229356 7.989404 0.000000 26 C 8.942864 3.031957 11.056213 1.403336 9.161424 27 C 7.959586 3.767479 9.665124 1.403399 7.749003 28 C 9.986188 4.413396 12.144653 2.424900 9.992329 29 C 9.112874 4.950853 10.887349 2.425464 8.710061 30 C 10.065830 5.213671 12.071544 2.799734 9.789906 31 C 11.299297 6.618850 13.330882 4.228608 10.873275 32 H 4.795747 4.234698 4.850846 5.688860 5.923270 33 H 3.249442 3.771208 6.102926 4.611371 3.889071 34 H 2.646912 4.481986 5.145506 5.960045 4.132204 35 H 6.301966 4.868511 5.727057 4.860586 6.450387 36 H 5.962362 5.803520 4.328060 6.373982 6.413522 37 H 6.875241 4.699522 5.950571 5.373740 7.496199 38 H 3.673776 5.579373 5.080084 5.528070 3.133726 39 H 4.563262 7.204539 3.375758 7.307359 4.117122 40 H 4.626091 8.524118 2.163803 9.959941 5.920994 41 H 5.528892 9.387548 2.146254 9.745195 5.216011 42 H 1.080780 6.910114 4.801630 8.229444 3.148697 43 H 7.575064 1.081149 9.802910 2.946122 8.440430 44 H 3.133947 8.478227 5.777504 8.570709 1.081153 45 H 9.127106 2.741348 11.320248 2.164144 9.570434 46 H 7.298267 4.026474 8.742693 2.147549 6.978037 47 H 10.871456 5.079608 13.145593 3.409910 10.937015 48 H 9.411614 5.892242 11.021970 3.410703 8.778567 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510303 8.385451 33 H 5.716850 4.881172 6.806503 6.119029 6.982094 34 H 7.005530 6.401299 8.222841 7.712992 8.537692 35 H 6.182640 4.658029 7.120298 5.838364 6.975630 36 H 7.659280 6.337889 8.712960 7.571459 8.677670 37 H 6.512129 5.578443 7.609190 6.822853 7.747776 38 H 6.868400 5.147585 7.712165 6.221539 7.433784 39 H 8.701828 6.876632 9.572254 7.940956 9.237190 40 H 11.144830 10.183108 12.369357 11.506585 12.538436 41 H 11.132189 9.361908 12.046642 10.424368 11.727794 42 H 9.263501 8.506326 10.389198 9.717920 10.598522 43 H 2.930088 4.310249 4.261863 5.311690 5.293934 44 H 9.745309 8.179819 10.467785 9.021965 10.139106 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295786 3.306840 0.000000 34 H 9.899870 2.580933 1.778833 0.000000 35 H 8.215285 3.061753 4.278845 4.722918 0.000000 36 H 9.952634 2.503039 4.740266 4.524236 1.775893 37 H 9.054267 2.485513 4.903849 4.855916 1.774415 38 H 8.597634 4.033055 2.560415 3.472968 3.480696 39 H 10.376848 4.299989 4.507260 4.624588 3.483932 40 H 13.887846 4.520674 6.126479 4.665779 6.465091 41 H 12.858141 5.798298 6.571791 6.165768 5.526654 42 H 11.880072 4.722936 3.644496 2.545670 6.708015 43 H 6.628312 5.173743 4.587991 5.247685 5.931137 44 H 11.127794 6.856601 4.778548 5.183768 7.046709 45 H 4.583595 6.844427 5.935894 7.032748 6.641477 46 H 4.599187 5.558214 4.377801 5.886594 3.815846 47 H 2.672600 8.958694 7.704843 9.070988 8.136034 48 H 2.673289 8.038517 6.602126 8.237541 6.064603 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115730 4.659055 2.402309 0.000000 40 H 4.978531 6.192726 6.007488 4.954014 0.000000 41 H 4.495358 6.265499 4.738740 2.502602 4.302423 42 H 6.196412 7.013966 4.498289 5.230506 4.220458 43 H 6.849894 5.676922 6.556539 8.259587 9.368179 44 H 7.089119 8.242355 3.652965 4.475308 6.711773 45 H 7.968177 6.712071 7.407112 9.221826 11.202933 46 H 5.510531 4.979322 4.222154 5.847606 9.407388 47 H 9.698084 8.517419 8.749436 10.635279 13.285135 48 H 7.819006 7.243613 6.302767 7.904247 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430398 7.574256 0.000000 44 H 5.422334 4.165623 9.274276 0.000000 45 H 11.588946 9.326870 2.285491 10.236647 0.000000 46 H 8.331786 7.907996 4.774917 7.380482 4.298010 47 H 13.104221 11.229843 4.720158 11.421544 2.460728 48 H 10.349788 10.106355 6.331258 8.969571 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571030609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028063479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2509 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3425 3125. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000924 -0.000001532 -0.000001149 2 9 0.000000572 -0.000000832 0.000000647 3 9 -0.000000643 0.000000901 0.000001926 4 8 -0.000000405 0.000000673 0.000000400 5 7 0.000000126 -0.000000346 0.000001825 6 7 0.000000120 -0.000000222 -0.000001101 7 7 0.000000058 0.000000197 0.000002099 8 7 0.000000342 -0.000000275 0.000003205 9 7 -0.000000543 0.000000695 -0.000002472 10 6 -0.000000132 0.000000044 0.000000475 11 6 0.000000067 -0.000000112 -0.000000521 12 6 0.000000408 -0.000000517 0.000000888 13 6 -0.000000279 0.000000292 0.000000787 14 6 -0.000000367 0.000000449 -0.000001015 15 6 0.000000221 -0.000000416 -0.000000787 16 6 0.000000284 -0.000000151 0.000000934 17 6 -0.000000484 0.000000988 0.000001264 18 6 0.000000394 -0.000000712 -0.000001379 19 6 0.000000080 0.000000019 0.000001405 20 6 -0.000000713 0.000001218 0.000001413 21 6 0.000000653 -0.000000668 0.000002428 22 6 0.000000774 -0.000001200 -0.000001422 23 6 -0.000000362 0.000000715 0.000001649 24 6 0.000000191 -0.000000378 -0.000001666 25 6 -0.000000125 0.000000240 0.000002818 26 6 0.000000419 -0.000000762 -0.000002101 27 6 -0.000000265 0.000000328 -0.000001387 28 6 0.000000221 -0.000000520 -0.000002306 29 6 -0.000000456 0.000000609 -0.000001590 30 6 -0.000000206 0.000000192 -0.000002092 31 6 -0.000000477 0.000000450 -0.000002244 32 1 0.000000354 -0.000000535 -0.000000500 33 1 0.000000435 -0.000000602 0.000000695 34 1 0.000000708 -0.000001014 0.000000787 35 1 -0.000000611 0.000000849 -0.000001043 36 1 -0.000000497 0.000000726 -0.000000743 37 1 -0.000000268 0.000000289 -0.000001667 38 1 -0.000000380 0.000000670 0.000001010 39 1 -0.000000879 0.000001354 0.000000993 40 1 0.000000299 -0.000000362 0.000001447 41 1 -0.000001103 0.000001749 0.000001642 42 1 0.000000839 -0.000001044 0.000002298 43 1 0.000001098 -0.000001759 -0.000001694 44 1 -0.000000291 0.000000677 0.000003266 45 1 0.000000761 -0.000001315 -0.000002293 46 1 -0.000000469 0.000000649 -0.000001054 47 1 0.000000426 -0.000000830 -0.000002658 48 1 -0.000000816 0.000001133 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000029 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= 7.73D-12 DEPred=-1.94D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.25457816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 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0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 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-0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.675609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645141 2.625602 2 9 0 -3.560381 -0.997026 1.758467 3 9 0 -6.956541 -0.901355 -1.468937 4 8 0 -0.770053 0.266328 -1.211788 5 7 0 -2.127414 1.985370 0.758434 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847155 2.694284 -0.356579 8 7 0 -3.715122 3.485905 0.629585 9 7 0 8.604800 0.948104 -1.738056 10 6 0 -1.495740 -0.219745 -0.106955 11 6 0 -0.874992 -1.587788 0.300828 12 6 0 -1.371149 0.792302 1.060036 13 6 0 -2.971509 -0.418700 -0.465824 14 6 0 -0.802829 -2.540064 -0.894120 15 6 0 0.486435 -1.413599 0.912338 16 6 0 -3.933701 -0.792078 0.472932 17 6 0 -3.419122 -0.218004 -1.772633 18 6 0 2.652041 -0.969277 1.079841 19 6 0 -5.274920 -0.960549 0.168015 20 6 0 -4.754764 -0.376493 -2.130779 21 6 0 -3.248269 2.459380 1.322247 22 6 0 2.407036 -1.242431 2.403199 23 6 0 -5.662751 -0.745292 -1.148036 24 6 0 3.938455 -0.572861 0.494678 25 6 0 -2.827846 3.582712 -0.387828 26 6 0 5.135990 -0.650132 1.222200 27 6 0 3.975500 -0.100849 -0.826443 28 6 0 6.337637 -0.258605 0.653763 29 6 0 5.172008 0.291862 -1.406236 30 6 0 6.360797 0.216239 -0.666396 31 6 0 7.597638 0.619478 -1.257416 32 1 0 -1.535687 -2.012695 1.063688 33 1 0 -0.318983 1.059881 1.182457 34 1 0 -1.749379 0.384429 1.996077 35 1 0 -0.130770 -2.138355 -1.653801 36 1 0 -1.793457 -2.675393 -1.336227 37 1 0 -0.427954 -3.516446 -0.576261 38 1 0 -0.979130 1.217316 -1.286378 39 1 0 -2.687001 0.064202 -2.521124 40 1 0 -5.989051 -1.246854 0.931389 41 1 0 -5.092935 -0.218766 -3.149157 42 1 0 -3.672755 2.036728 2.221837 43 1 0 3.089897 -1.218577 3.241062 44 1 0 -2.894421 4.325749 -1.170359 45 1 0 5.135247 -1.030781 2.238672 46 1 0 3.048574 -0.045116 -1.387227 47 1 0 7.260732 -0.322587 1.220849 48 1 0 5.194279 0.659000 -2.427362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998589 3.456609 6.051018 2.946067 0.000000 6 N 2.562269 5.329827 8.685255 3.058430 4.811625 7 N 5.874082 4.586320 6.346005 2.790430 1.350688 8 N 7.092971 4.625472 5.844539 4.736007 2.188384 9 N 9.346485 12.806280 15.673169 9.414332 11.067466 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395154 3.813846 12 C 3.594509 2.912427 6.360878 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125685 6.394055 2.824504 4.996500 15 C 1.749860 4.155260 7.831395 2.985436 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249439 9.941113 4.299885 5.628183 19 C 6.549094 2.338913 2.347544 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563871 21 C 5.881053 3.497777 5.730316 4.168017 1.341225 22 C 1.713114 6.007159 10.138359 5.043647 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616404 11.075406 5.078023 6.588542 25 C 7.018635 5.110497 6.190458 3.988963 2.087109 26 C 4.704941 8.719793 12.390910 6.453336 7.740672 27 C 4.966002 8.017131 10.980124 4.775310 6.641514 28 C 6.079131 9.986811 13.477913 7.367163 8.758052 29 C 6.285009 9.377164 12.187264 5.945297 7.799701 30 C 6.760638 10.285025 13.388225 7.151852 8.786905 31 C 8.185520 11.670904 14.634951 8.375264 10.025265 32 H 2.798283 2.369322 6.085632 3.310276 4.053128 33 H 3.249188 3.881921 7.411714 2.562343 2.075271 34 H 3.285823 2.290110 6.385460 3.356103 2.058563 35 H 4.398229 4.970758 6.939416 2.527164 5.177893 36 H 4.823024 3.939044 5.460975 3.117140 5.120727 37 H 3.893258 4.648713 7.089289 3.851014 5.910969 38 H 5.148870 4.564783 6.344409 0.976553 2.467735 39 H 6.424230 4.494874 4.502041 2.330215 3.841812 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600403 4.761934 5.377899 42 H 5.774129 3.070994 5.747816 4.832160 2.128911 43 H 2.450279 6.817138 11.100253 6.077173 6.606743 44 H 7.961948 6.111747 6.626657 4.581873 3.128245 45 H 4.438191 8.708943 12.648101 6.961375 8.002158 46 H 4.890285 7.381044 10.042019 3.835322 5.959664 47 H 6.784024 10.855431 14.481048 8.411780 9.678728 48 H 7.108608 9.844168 12.288031 6.099596 8.094180 6 7 8 9 10 6 N 0.000000 7 N 5.112154 0.000000 8 N 6.976984 2.255768 0.000000 9 N 7.602105 10.686485 12.799478 0.000000 10 C 3.187327 2.945738 4.381780 10.297828 0.000000 11 C 2.482803 4.439980 5.823811 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362102 1.549720 13 C 4.629038 3.311613 4.122963 11.725939 1.531752 14 C 3.005539 5.364510 6.864068 10.068914 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498528 4.146864 4.286427 12.850319 2.570504 17 C 5.439021 3.599682 4.424614 12.080385 2.544383 18 C 1.375573 5.977269 7.784096 6.859462 4.378855 19 C 6.829908 5.038113 4.734657 14.139402 3.860907 20 C 6.781400 4.586028 4.859895 13.430813 3.839489 21 C 6.055172 2.199263 1.323437 12.334693 3.505950 22 C 2.314530 6.419676 7.936226 7.769216 4.751675 23 C 7.359309 5.197679 4.985601 14.379803 4.327128 24 C 2.448262 6.698668 8.664238 5.391958 5.478788 25 C 6.425592 1.323645 1.353425 11.809728 4.038821 26 C 3.733889 7.902024 9.787757 4.832195 6.777295 27 C 2.826345 6.475866 8.609906 4.833400 5.519625 28 C 4.869045 8.759632 10.727530 3.509554 7.870323 29 C 4.210435 7.492801 9.660620 3.510671 6.812396 30 C 5.062384 8.579462 10.672133 2.592225 7.888486 31 C 6.457101 9.711870 11.821832 1.163351 9.204204 32 H 3.327824 4.926441 5.930682 10.929116 2.141651 33 H 2.984703 2.715735 4.210110 9.390196 2.164436 34 H 4.006459 3.298482 3.917984 11.021366 2.202750 35 H 2.762023 5.289911 7.049378 9.265177 2.817257 36 H 4.038944 5.458574 6.746763 11.018845 2.762237 37 H 3.254815 6.374603 7.828950 10.142614 3.496949 38 H 3.747763 1.949212 4.037705 9.598344 1.929526 39 H 5.196234 3.508265 4.763617 11.353380 2.707017 40 H 7.574468 5.860609 5.259358 14.997475 4.724718 41 H 7.517732 5.178749 5.468258 13.819578 4.711137 42 H 6.390443 3.226984 2.153410 12.946204 3.905680 43 H 3.358199 7.254515 8.675267 7.739526 5.764976 44 H 7.139371 2.102542 2.149113 11.998452 4.873260 45 H 4.092922 8.328588 10.065717 5.636324 7.080236 46 H 2.449510 5.703920 7.891973 5.655193 4.724445 47 H 5.836263 9.723342 11.632866 3.489455 8.857168 48 H 4.844465 7.616581 9.834315 3.491472 7.135322 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837531 4.485194 17 C 3.556424 3.638533 1.395847 3.606762 4.887933 18 C 3.664612 4.391995 5.858031 4.277853 2.217055 19 C 4.446396 4.371226 2.449705 4.860308 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801594 2.524179 3.399579 5.990567 5.395925 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511370 6.978104 5.317746 3.577391 25 C 5.569735 3.464775 4.004750 6.468802 6.134982 26 C 6.153051 6.667067 8.284596 6.581811 4.721998 27 C 5.197018 5.739615 6.963620 5.365331 4.113423 28 C 7.342568 7.790690 9.377596 7.654231 5.969710 29 C 6.558457 7.010410 8.228375 6.631798 5.498998 30 C 7.519752 7.943262 9.356031 7.678971 6.297372 31 C 8.893008 9.264966 10.649474 8.982346 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863490 4.219225 3.066963 35 H 2.162769 4.182368 3.526798 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728799 39 H 3.738430 3.884109 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648165 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003765 42 H 4.965367 2.862825 3.707343 6.236400 5.560432 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447502 4.797095 7.182650 6.979107 45 H 6.339438 6.859010 8.567873 6.881357 4.849451 46 H 4.541336 5.120969 6.101635 4.615325 3.704767 47 H 8.284755 8.705068 10.370769 8.626199 6.868521 48 H 7.023327 7.435359 8.466945 6.967793 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616021 6.749818 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429742 4.095834 6.828478 4.139503 4.715409 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875237 7.707176 1.467795 9.227312 9.083152 25 C 4.593758 4.088121 7.273502 5.190217 4.735630 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044975 7.455832 2.477827 9.343356 8.831466 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360563 8.614042 3.757829 10.638850 9.975594 30 C 10.406318 9.851859 4.267277 11.724802 11.227264 31 C 11.745568 11.060552 5.696124 13.047264 12.423227 32 H 2.754881 3.848761 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599305 5.447252 5.719866 34 H 2.911254 4.165831 4.695159 4.192878 5.161616 35 H 4.560454 3.809872 4.072294 5.582878 4.971216 36 H 3.376474 2.978590 5.339539 4.162213 3.832179 37 H 4.562154 4.610652 4.326328 5.529886 5.567506 38 H 3.982753 2.872307 4.854440 5.031120 4.184334 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.336001 4.593902 7.095300 3.970994 5.093097 43 H 7.561440 8.276812 2.219177 8.915176 9.544867 44 H 5.474730 4.613431 7.991492 5.950040 5.147268 45 H 9.242329 9.483059 2.740983 10.614337 10.832014 46 H 7.264317 6.481475 2.664157 8.516886 7.845685 47 H 11.229208 11.091940 4.655976 12.595953 12.474312 48 H 9.686968 8.682653 4.627605 10.907018 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711893 8.830621 0.000000 24 C 7.844002 2.536931 9.742248 0.000000 25 C 2.088776 7.646949 5.229361 7.989395 0.000000 26 C 8.942868 3.031958 11.056215 1.403336 9.161433 27 C 7.959553 3.767476 9.665123 1.403399 7.748969 28 C 9.986186 4.413396 12.144655 2.424900 9.992333 29 C 9.112839 4.950851 10.887349 2.425464 8.710024 30 C 10.065810 5.213670 12.071546 2.799734 9.789888 31 C 11.299274 6.618848 13.330884 4.228608 10.873254 32 H 4.795753 4.234697 4.850844 5.688859 5.923272 33 H 3.249440 3.771210 6.102926 4.611362 3.889071 34 H 2.646911 4.481987 5.145503 5.960039 4.132204 35 H 6.301970 4.868510 5.727062 4.860589 6.450388 36 H 5.962370 5.803519 4.328064 6.373984 6.413524 37 H 6.875246 4.699520 5.950573 5.373744 7.496201 38 H 3.673777 5.579378 5.080086 5.528068 3.133726 39 H 4.563266 7.204544 3.375758 7.307364 4.117122 40 H 4.626102 8.524114 2.163803 9.959937 5.921001 41 H 5.528897 9.387551 2.146254 9.745200 5.216013 42 H 1.080780 6.910111 4.801641 8.229432 3.148696 43 H 7.575062 1.081149 9.802909 2.946120 8.440433 44 H 3.133947 8.478231 5.777509 8.570702 1.081153 45 H 9.127125 2.741351 11.320250 2.164144 9.570459 46 H 7.298218 4.026471 8.742691 2.147550 6.977983 47 H 10.871464 5.079609 13.145596 3.409910 10.937029 48 H 9.411565 5.892239 11.021969 3.410703 8.778513 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076763 7.510305 8.385451 33 H 5.716857 4.881143 6.806505 6.119001 6.982080 34 H 7.005535 6.401278 8.222842 7.712970 8.537681 35 H 6.182633 4.658047 7.120294 5.838381 6.975637 36 H 7.659274 6.337904 8.712957 7.571474 8.677676 37 H 6.512119 5.578468 7.609185 6.822877 7.747786 38 H 6.868408 5.147568 7.712170 6.221522 7.433779 39 H 8.701835 6.876634 9.572261 7.940959 9.237195 40 H 11.144828 10.183102 12.369355 11.506580 12.538432 41 H 11.132194 9.361913 12.046649 10.424374 11.727800 42 H 9.263503 8.506295 10.389194 9.717886 10.598501 43 H 2.930090 4.310244 4.261863 5.311684 5.293931 44 H 9.745319 8.179784 10.467790 9.021927 10.139089 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295771 3.306841 0.000000 34 H 9.899858 2.580934 1.778833 0.000000 35 H 8.215293 3.061753 4.278843 4.722918 0.000000 36 H 9.952641 2.503039 4.740266 4.524236 1.775893 37 H 9.054279 2.485512 4.903849 4.855916 1.774415 38 H 8.597627 4.033056 2.560416 3.472967 3.480696 39 H 10.376853 4.299988 4.507260 4.624585 3.483938 40 H 13.887842 4.520671 6.126478 4.665776 6.465094 41 H 12.858148 5.798298 6.571791 6.165764 5.526662 42 H 11.880048 4.722944 3.644493 2.545670 6.708021 43 H 6.628308 5.173742 4.587993 5.247686 5.931136 44 H 11.127773 6.856603 4.778548 5.183767 7.046710 45 H 4.583596 6.844422 5.935915 7.032763 6.641461 46 H 4.599187 5.558219 4.377755 5.886562 3.815879 47 H 2.672600 8.958691 7.704853 9.070995 8.136026 48 H 2.673289 8.038521 6.602087 8.237511 6.064629 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115731 4.659059 2.402309 0.000000 40 H 4.978535 6.192726 6.007490 4.954014 0.000000 41 H 4.495362 6.265504 4.738741 2.502602 4.302423 42 H 6.196424 7.013974 4.498291 5.230511 4.220473 43 H 6.849893 5.676921 6.556544 8.259591 9.368174 44 H 7.089121 8.242357 3.652965 4.475307 6.711780 45 H 7.968162 6.712048 7.407127 9.221833 11.202932 46 H 5.510556 4.979362 4.222121 5.847605 9.407381 47 H 9.698076 8.517407 8.749446 10.635288 13.285134 48 H 7.819028 7.243647 6.302741 7.904248 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430401 7.574252 0.000000 44 H 5.422336 4.165623 9.274279 0.000000 45 H 11.588951 9.326886 2.285500 10.236674 0.000000 46 H 8.331790 7.907951 4.774911 7.380426 4.298010 47 H 13.104229 11.229848 4.720161 11.421560 2.460729 48 H 10.349793 10.106309 6.331252 8.969514 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629284 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569545069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026578298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000814 -0.000001163 -0.000001014 2 9 0.000000642 -0.000000873 0.000000876 3 9 -0.000000310 0.000000939 0.000002014 4 8 -0.000000390 0.000000580 0.000000512 5 7 0.000000611 -0.000000431 0.000001841 6 7 -0.000000020 -0.000000102 -0.000001067 7 7 -0.000000196 0.000000264 0.000001983 8 7 0.000000309 -0.000000303 0.000003065 9 7 -0.000000549 0.000000702 -0.000002459 10 6 0.000000122 0.000000152 0.000000294 11 6 0.000000100 -0.000000234 -0.000000447 12 6 0.000000371 -0.000000604 0.000000944 13 6 -0.000000013 0.000000300 0.000000946 14 6 -0.000000344 0.000000514 -0.000001035 15 6 0.000000400 -0.000000659 -0.000000999 16 6 -0.000000052 -0.000000177 0.000000954 17 6 -0.000000758 0.000000994 0.000000872 18 6 0.000000285 -0.000000547 -0.000001436 19 6 0.000000044 0.000000025 0.000001297 20 6 -0.000000748 0.000001205 0.000001539 21 6 0.000000263 -0.000000496 0.000002380 22 6 0.000000841 -0.000001526 -0.000001472 23 6 -0.000000541 0.000000698 0.000001527 24 6 0.000000151 -0.000000327 -0.000001602 25 6 0.000000045 0.000000325 0.000002912 26 6 0.000000493 -0.000000776 -0.000002057 27 6 -0.000000244 0.000000342 -0.000001495 28 6 0.000000279 -0.000000424 -0.000002454 29 6 -0.000000351 0.000000585 -0.000001580 30 6 -0.000000151 0.000000199 -0.000002055 31 6 -0.000000621 0.000000374 -0.000002182 32 1 0.000000304 -0.000000524 -0.000000491 33 1 0.000000470 -0.000000654 0.000000675 34 1 0.000000721 -0.000001008 0.000000892 35 1 -0.000000613 0.000000847 -0.000001051 36 1 -0.000000534 0.000000723 -0.000000759 37 1 -0.000000277 0.000000307 -0.000001650 38 1 -0.000000445 0.000000675 0.000000990 39 1 -0.000000841 0.000001376 0.000000972 40 1 0.000000305 -0.000000355 0.000001432 41 1 -0.000001058 0.000001745 0.000001702 42 1 0.000000845 -0.000001145 0.000002412 43 1 0.000001109 -0.000001808 -0.000001645 44 1 -0.000000288 0.000000644 0.000003302 45 1 0.000000754 -0.000001288 -0.000002275 46 1 -0.000000490 0.000000618 -0.000001045 47 1 0.000000382 -0.000000813 -0.000002652 48 1 -0.000000827 0.000001105 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001112 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 0.000000048 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.64D-12 DEPred=-5.68D-12 R= 6.41D-01 Trust test= 6.41D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.29285386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 -0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00001 -0.00001 0.00519 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00452 D4 3.12568 0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 0.00000 0.00000 -0.00001 -0.00001 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.339876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645120 2.625603 2 9 0 -3.560387 -0.997034 1.758460 3 9 0 -6.956531 -0.901356 -1.468960 4 8 0 -0.770050 0.266347 -1.211773 5 7 0 -2.127427 1.985368 0.758457 6 7 0 1.553467 -1.072885 0.258502 7 7 0 -1.847165 2.694294 -0.356548 8 7 0 -3.715152 3.485885 0.629606 9 7 0 8.604809 0.948064 -1.738075 10 6 0 -1.495739 -0.219737 -0.106948 11 6 0 -0.874989 -1.587781 0.300827 12 6 0 -1.371156 0.792301 1.060052 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540049 -0.894128 15 6 0 0.486437 -1.413592 0.912336 16 6 0 -3.933702 -0.792080 0.472925 17 6 0 -3.419114 -0.217991 -1.772635 18 6 0 2.652044 -0.969270 1.079839 19 6 0 -5.274919 -0.960554 0.167999 20 6 0 -4.754754 -0.376482 -2.130788 21 6 0 -3.248294 2.459359 1.322262 22 6 0 2.407037 -1.242418 2.403199 23 6 0 -5.662744 -0.745291 -1.148051 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827866 3.582712 -0.387798 26 6 0 5.135988 -0.650087 1.222212 27 6 0 3.975512 -0.100902 -0.826466 28 6 0 6.337636 -0.258570 0.653770 29 6 0 5.172022 0.291798 -1.406263 30 6 0 6.360804 0.216218 -0.666407 31 6 0 7.597646 0.619447 -1.257432 32 1 0 -1.535683 -2.012694 1.063684 33 1 0 -0.318991 1.059884 1.182476 34 1 0 -1.749385 0.384420 1.996090 35 1 0 -0.130766 -2.138333 -1.653807 36 1 0 -1.793452 -2.675378 -1.336235 37 1 0 -0.427946 -3.516432 -0.576275 38 1 0 -0.979132 1.217335 -1.286359 39 1 0 -2.686990 0.064222 -2.521121 40 1 0 -5.989053 -1.246866 0.931369 41 1 0 -5.092920 -0.218751 -3.149167 42 1 0 -3.672783 2.036694 2.221845 43 1 0 3.089897 -1.218566 3.241062 44 1 0 -2.894442 4.325756 -1.170322 45 1 0 5.135240 -1.030691 2.238701 46 1 0 3.048591 -0.045203 -1.387261 47 1 0 7.260725 -0.322516 1.220869 48 1 0 5.194298 0.658893 -2.427404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550887 4.266661 6.300971 0.000000 5 N 4.998571 3.456603 6.051018 2.946067 0.000000 6 N 2.562269 5.329834 8.685253 3.058428 4.811636 7 N 5.874063 4.586315 6.346005 2.790433 1.350688 8 N 7.092954 4.625454 5.844519 4.736003 2.188384 9 N 9.346486 12.806294 15.673165 9.414335 11.067500 10 C 3.817420 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370909 2.395154 3.813846 12 C 3.594492 2.912426 6.360880 2.408142 1.444407 13 C 4.996165 2.372488 4.137592 2.423249 2.826809 14 C 3.952465 4.125685 6.394049 2.824505 4.996499 15 C 1.749860 4.155266 7.831394 2.985430 4.290558 16 C 5.230961 1.354242 3.594490 3.737268 3.325414 17 C 6.230558 3.618770 3.615595 2.750762 3.595786 18 C 2.537308 6.249448 9.941112 4.299879 5.628189 19 C 6.549096 2.338913 2.347543 4.868564 4.351300 20 C 7.389888 4.115561 2.358247 4.139528 4.563872 21 C 5.881037 3.497760 5.730301 4.168013 1.341226 22 C 1.713114 6.007167 10.138360 5.043637 5.803890 23 C 7.500754 3.595982 1.342097 4.996592 4.856927 24 C 3.976588 7.616414 11.075404 5.078020 6.588557 25 C 7.018617 5.110487 6.190448 3.988962 2.087109 26 C 4.704941 8.719798 12.390907 6.453326 7.740664 27 C 4.966003 8.017148 10.980123 4.775321 6.641563 28 C 6.079132 9.986818 13.477909 7.367155 8.758053 29 C 6.285011 9.377181 12.187262 5.945308 7.799753 30 C 6.760639 10.285037 13.388221 7.151853 8.786932 31 C 8.185521 11.670917 14.634946 8.375267 10.025297 32 H 2.798285 2.369326 6.085634 3.310276 4.053125 33 H 3.249167 3.881922 7.411715 2.562339 2.075271 34 H 3.285806 2.290112 6.385465 3.356103 2.058564 35 H 4.398235 4.970758 6.939406 2.527165 5.177894 36 H 4.823031 3.939040 5.460967 3.117145 5.120726 37 H 3.893272 4.648714 7.089283 3.851014 5.910969 38 H 5.148856 4.564781 6.344406 0.976553 2.467737 39 H 6.424222 4.494874 4.502040 2.330216 3.841815 40 H 6.966793 2.577773 2.610933 5.841307 5.038789 41 H 8.342798 5.199921 2.600402 4.761935 5.377901 42 H 5.774114 3.070971 5.747798 4.832155 2.128911 43 H 2.450278 6.817145 11.100255 6.077162 6.606738 44 H 7.961929 6.111738 6.626648 4.581873 3.128245 45 H 4.438191 8.708944 12.648099 6.961359 8.002128 46 H 4.890286 7.381066 10.042019 3.835345 5.959738 47 H 6.784024 10.855434 14.481043 8.411768 9.678716 48 H 7.108610 9.844190 12.288029 6.099614 8.094251 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976994 2.255768 0.000000 9 N 7.602104 10.686520 12.799527 0.000000 10 C 3.187330 2.945739 4.381773 10.297835 0.000000 11 C 2.482802 4.439982 5.823805 10.022684 1.556649 12 C 3.560172 2.418867 3.596525 10.362127 1.549720 13 C 4.629039 3.311613 4.122949 11.725943 1.531752 14 C 3.005534 5.364512 6.864058 10.068900 2.546298 15 C 1.296971 4.891881 6.460508 8.860590 2.528488 16 C 5.498532 4.146862 4.286409 12.850326 2.570504 17 C 5.439019 3.599685 4.424602 12.080381 2.544383 18 C 1.375573 5.977273 7.784106 6.859462 4.378855 19 C 6.829910 5.038111 4.734636 14.139406 3.860908 20 C 6.781397 4.586030 4.859879 13.430807 3.839489 21 C 6.055183 2.199263 1.323437 12.334737 3.505944 22 C 2.314529 6.419669 7.936226 7.769218 4.751671 23 C 7.359308 5.197679 4.985582 14.379801 4.327128 24 C 2.448262 6.698681 8.664259 5.391958 5.478791 25 C 6.425602 1.323645 1.353426 11.809771 4.038819 26 C 3.733892 7.902013 9.787754 4.832194 6.777291 27 C 2.826341 6.475918 8.609965 4.833400 5.519639 28 C 4.869046 8.759630 10.727538 3.509553 7.870322 29 C 4.210432 7.492855 9.660684 3.510671 6.812410 30 C 5.062384 8.579489 10.672172 2.592225 7.888493 31 C 6.457100 9.711902 11.821877 1.163351 9.204211 32 H 3.327824 4.926441 5.930673 10.929114 2.141651 33 H 2.984716 2.715734 4.210113 9.390226 2.164435 34 H 4.006468 3.298482 3.917985 11.021389 2.202751 35 H 2.762019 5.289914 7.049370 9.265162 2.817257 36 H 4.038941 5.458576 6.746749 11.018831 2.762237 37 H 3.254808 6.374605 7.828941 10.142592 3.496949 38 H 3.747767 1.949215 4.037703 9.598359 1.929525 39 H 5.196229 3.508270 4.763609 11.353373 2.707017 40 H 7.574472 5.860606 5.259337 14.997482 4.724718 41 H 7.517727 5.178752 5.468244 13.819567 4.711136 42 H 6.390452 3.226984 2.153410 12.946249 3.905672 43 H 3.358200 7.254506 8.675267 7.739531 5.764971 44 H 7.139380 2.102542 2.149113 11.998497 4.873258 45 H 4.092929 8.328554 10.065688 5.636322 7.080226 46 H 2.449502 5.704003 7.892056 5.655193 4.724468 47 H 5.836266 9.723326 11.632858 3.489454 8.857163 48 H 4.844461 7.616660 9.834403 3.491473 7.135342 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395166 3.837528 4.485197 17 C 3.556422 3.638535 1.395847 3.606757 4.887930 18 C 3.664612 4.392000 5.858031 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860304 5.826878 20 C 4.736304 4.795440 2.440053 4.672055 6.148682 21 C 4.801588 2.524179 3.399567 5.990558 5.395925 22 C 3.912919 4.496540 6.151304 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511382 6.978105 5.317741 3.577391 25 C 5.569733 3.464775 4.004743 6.468799 6.134982 26 C 6.153053 6.667062 8.284593 6.581819 4.722000 27 C 5.197014 5.739654 6.963628 5.365306 4.113421 28 C 7.342569 7.790691 9.377593 7.654234 5.969712 29 C 6.558453 7.010449 8.228382 6.631773 5.498996 30 C 7.519751 7.943283 9.356033 7.678960 6.297372 31 C 8.893006 9.264989 10.649477 8.982332 7.707816 32 H 1.094997 2.809819 2.634733 2.155972 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615296 34 H 2.743732 1.088849 2.863494 4.219225 3.066965 35 H 2.162769 4.182370 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728797 39 H 3.738429 3.884111 2.130352 3.602695 4.903387 40 H 5.164054 5.049726 3.426894 5.648162 6.477664 41 H 5.618509 5.708877 3.426470 5.373876 7.003762 42 H 4.965358 2.862824 3.707328 6.236387 5.560431 43 H 4.949912 5.357368 7.149924 5.830900 3.498429 44 H 6.419688 4.447501 4.797089 7.182647 6.979106 45 H 6.339445 6.858987 8.567867 6.881380 4.849456 46 H 4.541329 5.121027 6.101649 4.615282 3.704763 47 H 8.284758 8.705059 10.370764 8.626209 6.868523 48 H 7.023321 7.435412 8.466957 6.967757 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749814 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094454 2.428196 0.000000 21 C 3.429725 4.095824 6.828489 4.139486 4.715398 22 C 6.643322 7.240930 1.373288 8.005499 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707172 1.467795 9.227316 9.083148 25 C 4.593748 4.088116 7.273508 5.190207 4.735624 26 C 9.101696 9.074447 2.508411 10.468751 10.447213 27 C 8.044986 7.455832 2.477827 9.343363 8.831463 28 C 10.286774 10.054017 3.777594 11.643891 11.437167 29 C 9.360574 8.614042 3.757830 10.638856 9.975591 30 C 10.406324 9.851856 4.267278 11.724806 11.227258 31 C 11.745574 11.060548 5.696124 13.047268 12.423221 32 H 2.754884 3.848763 4.315792 3.986368 4.821229 33 H 4.123029 4.469498 3.599312 5.447252 5.719865 34 H 2.911259 4.165836 4.695165 4.192883 5.161622 35 H 4.560450 3.809864 4.072292 5.582872 4.971206 36 H 3.376469 2.978585 5.339537 4.162206 3.832172 37 H 4.562153 4.610648 4.326325 5.529883 5.567501 38 H 3.982751 2.872305 4.854439 5.031118 4.184332 39 H 3.354378 1.084380 6.522293 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403966 1.084588 42 H 3.335980 4.593890 7.095311 3.970972 5.093083 43 H 7.561443 8.276807 2.219177 8.915180 9.544864 44 H 5.474721 4.613426 7.991497 5.950030 5.147262 45 H 9.242327 9.483052 2.740984 10.614337 10.832008 46 H 7.264333 6.481479 2.664157 8.516896 7.845685 47 H 11.229208 11.091932 4.655977 12.595952 12.474304 48 H 9.686982 8.682656 4.627605 10.907027 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711879 8.830622 0.000000 24 C 7.844022 2.536932 9.742247 0.000000 25 C 2.088776 7.646944 5.229352 7.989411 0.000000 26 C 8.942866 3.031957 11.056213 1.403336 9.161424 27 C 7.959607 3.767480 9.665125 1.403399 7.749025 28 C 9.986194 4.413396 12.144652 2.424900 9.992334 29 C 9.112897 4.950855 10.887350 2.425464 8.710086 30 C 10.065845 5.213672 12.071544 2.799734 9.789921 31 C 11.299314 6.618850 13.330882 4.228608 10.873293 32 H 4.795744 4.234698 4.850847 5.688860 5.923268 33 H 3.249444 3.771205 6.102927 4.611378 3.889071 34 H 2.646912 4.481984 5.145508 5.960051 4.132204 35 H 6.301963 4.868511 5.727053 4.860583 6.450386 36 H 5.962357 5.803520 4.328057 6.373979 6.413520 37 H 6.875237 4.699524 5.950569 5.373735 7.496198 38 H 3.673775 5.579369 5.080084 5.528072 3.133726 39 H 4.563259 7.204536 3.375758 7.307357 4.117121 40 H 4.626085 8.524120 2.163803 9.959943 5.920990 41 H 5.528887 9.387546 2.146254 9.745193 5.216008 42 H 1.080780 6.910114 4.801623 8.229453 3.148697 43 H 7.575064 1.081149 9.802910 2.946122 8.440428 44 H 3.133947 8.478225 5.777501 8.570717 1.081153 45 H 9.127100 2.741347 11.320248 2.164144 9.570425 46 H 7.298295 4.026475 8.742695 2.147549 6.978069 47 H 10.871458 5.079607 13.145592 3.409910 10.937015 48 H 9.411644 5.892244 11.021971 3.410703 8.778601 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451781 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716850 4.881191 6.806506 6.119048 6.982106 34 H 7.005530 6.401313 8.222844 7.713006 8.537701 35 H 6.182642 4.658018 7.120298 5.838353 6.975625 36 H 7.659282 6.337881 8.712960 7.571450 8.677666 37 H 6.512131 5.578430 7.609190 6.822839 7.747769 38 H 6.868398 5.147596 7.712165 6.221551 7.433790 39 H 8.701826 6.876631 9.572252 7.940955 9.237188 40 H 11.144832 10.183112 12.369359 11.506589 12.538439 41 H 11.132186 9.361906 12.046639 10.424366 11.727791 42 H 9.263504 8.506346 10.389205 9.717942 10.598537 43 H 2.930088 4.310252 4.261863 5.311692 5.293936 44 H 9.745308 8.179841 10.467789 9.021991 10.139122 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295799 3.306840 0.000000 34 H 9.899880 2.580932 1.778833 0.000000 35 H 8.215279 3.061753 4.278846 4.722919 0.000000 36 H 9.952628 2.503039 4.740266 4.524235 1.775893 37 H 9.054258 2.485513 4.903850 4.855915 1.774415 38 H 8.597641 4.033055 2.560415 3.472968 3.480696 39 H 10.376845 4.299990 4.507260 4.624589 3.483929 40 H 13.887849 4.520675 6.126479 4.665781 6.465089 41 H 12.858137 5.798299 6.571791 6.165769 5.526651 42 H 11.880089 4.722931 3.644498 2.545669 6.708011 43 H 6.628313 5.173743 4.587988 5.247683 5.931137 44 H 11.127813 6.856600 4.778549 5.183768 7.046709 45 H 4.583595 6.844430 5.935887 7.032742 6.641484 46 H 4.599186 5.558212 4.377828 5.886613 3.815829 47 H 2.672599 8.958695 7.704843 9.070987 8.136037 48 H 2.673289 8.038515 6.602150 8.237559 6.064588 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115730 4.659055 2.402308 0.000000 40 H 4.978528 6.192724 6.007487 4.954014 0.000000 41 H 4.495356 6.265498 4.738739 2.502601 4.302423 42 H 6.196405 7.013961 4.498288 5.230502 4.220450 43 H 6.849895 5.676924 6.556535 8.259584 9.368181 44 H 7.089117 8.242355 3.652966 4.475306 6.711769 45 H 7.968183 6.712081 7.407105 9.221823 11.202934 46 H 5.510518 4.979301 4.222172 5.847607 9.407393 47 H 9.698086 8.517422 8.749433 10.635276 13.285136 48 H 7.818994 7.243593 6.302784 7.904247 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995964 0.000000 43 H 10.430396 7.574257 0.000000 44 H 5.422331 4.165623 9.274273 0.000000 45 H 11.588944 9.326865 2.285487 10.236637 0.000000 46 H 8.331784 7.908022 4.774920 7.380514 4.298010 47 H 13.104218 11.229845 4.720158 11.421543 2.460727 48 H 10.349785 10.106383 6.331261 8.969607 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572133859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029166467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3371 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000978 -0.000001782 -0.000001235 2 9 0.000000523 -0.000000812 0.000000547 3 9 -0.000000802 0.000000881 0.000001888 4 8 -0.000000448 0.000000706 0.000000290 5 7 -0.000000060 -0.000000256 0.000001672 6 7 0.000000228 -0.000000342 -0.000001075 7 7 0.000000180 0.000000182 0.000002199 8 7 0.000000343 -0.000000118 0.000003196 9 7 -0.000000541 0.000000694 -0.000002479 10 6 -0.000000207 -0.000000035 0.000000626 11 6 0.000000063 -0.000000035 -0.000000567 12 6 0.000000426 -0.000000410 0.000000859 13 6 -0.000000330 0.000000304 0.000000659 14 6 -0.000000375 0.000000402 -0.000000993 15 6 0.000000115 -0.000000244 -0.000000696 16 6 0.000000424 -0.000000177 0.000001051 17 6 -0.000000434 0.000000992 0.000001355 18 6 0.000000476 -0.000000771 -0.000001334 19 6 0.000000023 0.000000021 0.000001395 20 6 -0.000000743 0.000001200 0.000001406 21 6 0.000000863 -0.000000822 0.000002506 22 6 0.000000782 -0.000001002 -0.000001435 23 6 -0.000000175 0.000000759 0.000001656 24 6 0.000000170 -0.000000428 -0.000001684 25 6 -0.000000192 0.000000073 0.000002824 26 6 0.000000347 -0.000000772 -0.000002122 27 6 -0.000000333 0.000000314 -0.000001299 28 6 0.000000175 -0.000000577 -0.000002180 29 6 -0.000000544 0.000000611 -0.000001603 30 6 -0.000000203 0.000000192 -0.000002120 31 6 -0.000000326 0.000000516 -0.000002316 32 1 0.000000368 -0.000000546 -0.000000502 33 1 0.000000401 -0.000000577 0.000000708 34 1 0.000000680 -0.000001032 0.000000751 35 1 -0.000000605 0.000000861 -0.000001041 36 1 -0.000000494 0.000000727 -0.000000740 37 1 -0.000000265 0.000000286 -0.000001677 38 1 -0.000000342 0.000000696 0.000001003 39 1 -0.000000875 0.000001342 0.000001013 40 1 0.000000305 -0.000000367 0.000001470 41 1 -0.000001111 0.000001748 0.000001642 42 1 0.000000780 -0.000001017 0.000002310 43 1 0.000001098 -0.000001724 -0.000001728 44 1 -0.000000294 0.000000682 0.000003255 45 1 0.000000755 -0.000001321 -0.000002300 46 1 -0.000000447 0.000000657 -0.000001061 47 1 0.000000460 -0.000000834 -0.000002650 48 1 -0.000000815 0.000001152 -0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000063 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -2.73D-11 DEPred=-1.34D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.69190997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 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 0.000273 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.623670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645153 2.625601 2 9 0 -3.560379 -0.997023 1.758469 3 9 0 -6.956545 -0.901353 -1.468928 4 8 0 -0.770055 0.266319 -1.211794 5 7 0 -2.127408 1.985371 0.758425 6 7 0 1.553463 -1.072891 0.258504 7 7 0 -1.847148 2.694280 -0.356591 8 7 0 -3.715108 3.485914 0.629577 9 7 0 8.604794 0.948124 -1.738048 10 6 0 -1.495740 -0.219749 -0.106958 11 6 0 -0.874993 -1.587791 0.300829 12 6 0 -1.371146 0.792301 1.060030 13 6 0 -2.971510 -0.418703 -0.465823 14 6 0 -0.802832 -2.540070 -0.894118 15 6 0 0.486434 -1.413603 0.912338 16 6 0 -3.933701 -0.792078 0.472936 17 6 0 -3.419125 -0.218009 -1.772632 18 6 0 2.652040 -0.969281 1.079841 19 6 0 -5.274921 -0.960547 0.168021 20 6 0 -4.754769 -0.376497 -2.130775 21 6 0 -3.248258 2.459389 1.322240 22 6 0 2.407035 -1.242437 2.403199 23 6 0 -5.662754 -0.745292 -1.148029 24 6 0 3.938453 -0.572862 0.494679 25 6 0 -2.827836 3.582712 -0.387841 26 6 0 5.135991 -0.650147 1.222196 27 6 0 3.975495 -0.100831 -0.826435 28 6 0 6.337636 -0.258615 0.653761 29 6 0 5.172003 0.291885 -1.406226 30 6 0 6.360793 0.216248 -0.666391 31 6 0 7.597633 0.619493 -1.257409 32 1 0 -1.535689 -2.012696 1.063689 33 1 0 -0.318979 1.059878 1.182450 34 1 0 -1.749377 0.384432 1.996072 35 1 0 -0.130771 -2.138364 -1.653800 36 1 0 -1.793460 -2.675399 -1.336224 37 1 0 -0.427958 -3.516453 -0.576256 38 1 0 -0.979129 1.217308 -1.286386 39 1 0 -2.687005 0.064194 -2.521125 40 1 0 -5.989050 -1.246849 0.931398 41 1 0 -5.092941 -0.218771 -3.149153 42 1 0 -3.672743 2.036743 2.221834 43 1 0 3.089897 -1.218583 3.241061 44 1 0 -2.894410 4.325747 -1.170373 45 1 0 5.135249 -1.030812 2.238662 46 1 0 3.048568 -0.045088 -1.387216 47 1 0 7.260733 -0.322608 1.220843 48 1 0 5.194271 0.659037 -2.427347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550907 4.266662 6.300971 0.000000 5 N 4.998598 3.456612 6.051019 2.946066 0.000000 6 N 2.562269 5.329824 8.685256 3.058430 4.811621 7 N 5.874091 4.586323 6.346006 2.790429 1.350688 8 N 7.092979 4.625480 5.844549 4.736009 2.188384 9 N 9.346484 12.806274 15.673170 9.414329 11.067449 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370911 2.395155 3.813846 12 C 3.594517 2.912428 6.360878 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125685 6.394058 2.824503 4.996500 15 C 1.749860 4.155258 7.831395 2.985438 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325419 17 C 6.230565 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249436 9.941113 4.299888 5.628180 19 C 6.549094 2.338913 2.347544 4.868563 4.351304 20 C 7.389893 4.115561 2.358248 4.139527 4.563870 21 C 5.881062 3.497785 5.730322 4.168018 1.341225 22 C 1.713114 6.007157 10.138359 5.043652 5.803896 23 C 7.500755 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616400 11.075407 5.078024 6.588535 25 C 7.018644 5.110503 6.190462 3.988962 2.087108 26 C 4.704941 8.719791 12.390910 6.453340 7.740672 27 C 4.966001 8.017124 10.980124 4.775305 6.641494 28 C 6.079131 9.986808 13.477914 7.367165 8.758048 29 C 6.285008 9.377157 12.187264 5.945293 7.799680 30 C 6.760637 10.285019 13.388225 7.151851 8.786891 31 C 8.185519 11.670899 14.634951 8.375262 10.025250 32 H 2.798282 2.369321 6.085632 3.310277 4.053129 33 H 3.249197 3.881921 7.411714 2.562345 2.075271 34 H 3.285831 2.290109 6.385457 3.356103 2.058563 35 H 4.398226 4.970759 6.939420 2.527163 5.177893 36 H 4.823022 3.939045 5.460979 3.117138 5.120728 37 H 3.893252 4.648712 7.089291 3.851013 5.910970 38 H 5.148877 4.564784 6.344410 0.976553 2.467735 39 H 6.424233 4.494874 4.502041 2.330214 3.841811 40 H 6.966787 2.577772 2.610933 5.841306 5.038794 41 H 8.342804 5.199921 2.600403 4.761934 5.377898 42 H 5.774137 3.071005 5.747824 4.832163 2.128912 43 H 2.450279 6.817135 11.100253 6.077177 6.606745 44 H 7.961956 6.111753 6.626662 4.581872 3.128245 45 H 4.438190 8.708942 12.648101 6.961381 8.002166 46 H 4.890284 7.381035 10.042018 3.835313 5.959636 47 H 6.784024 10.855428 14.481049 8.411784 9.678729 48 H 7.108607 9.844160 12.288031 6.099588 8.094151 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686468 12.799454 0.000000 10 C 3.187326 2.945737 4.381783 10.297823 0.000000 11 C 2.482803 4.439980 5.823815 10.022687 1.556649 12 C 3.560158 2.418867 3.596526 10.362090 1.549720 13 C 4.629038 3.311613 4.122970 11.725937 1.531752 14 C 3.005541 5.364509 6.864073 10.068920 2.546298 15 C 1.296971 4.891880 6.460509 8.860591 2.528490 16 C 5.498527 4.146866 4.286436 12.850315 2.570504 17 C 5.439023 3.599682 4.424620 12.080385 2.544383 18 C 1.375573 5.977266 7.784092 6.859462 4.378855 19 C 6.829907 5.038115 4.734667 14.139400 3.860908 20 C 6.781401 4.586028 4.859903 13.430814 3.839489 21 C 6.055168 2.199263 1.323437 12.334672 3.505953 22 C 2.314530 6.419678 7.936226 7.769215 4.751677 23 C 7.359310 5.197679 4.985611 14.379802 4.327128 24 C 2.448262 6.698661 8.664228 5.391958 5.478787 25 C 6.425588 1.323645 1.353425 11.809706 4.038822 26 C 3.733888 7.902024 9.787755 4.832195 6.777296 27 C 2.826346 6.475845 8.609883 4.833400 5.519619 28 C 4.869044 8.759629 10.727523 3.509554 7.870323 29 C 4.210436 7.492778 9.660593 3.510671 6.812390 30 C 5.062384 8.579448 10.672115 2.592225 7.888483 31 C 6.457101 9.711854 11.821810 1.163351 9.204200 32 H 3.327824 4.926442 5.930686 10.929116 2.141651 33 H 2.984697 2.715736 4.210108 9.390183 2.164436 34 H 4.006456 3.298482 3.917984 11.021355 2.202749 35 H 2.762025 5.289910 7.049382 9.265183 2.817258 36 H 4.038946 5.458573 6.746769 11.018851 2.762236 37 H 3.254819 6.374602 7.828955 10.142624 3.496949 38 H 3.747762 1.949210 4.037706 9.598336 1.929526 39 H 5.196235 3.508263 4.763621 11.353381 2.707016 40 H 7.574467 5.860611 5.259369 14.997471 4.724718 41 H 7.517734 5.178748 5.468265 13.819581 4.711137 42 H 6.390439 3.226984 2.153410 12.946184 3.905684 43 H 3.358199 7.254517 8.675266 7.739524 5.764977 44 H 7.139367 2.102542 2.149113 11.998429 4.873260 45 H 4.092920 8.328597 10.065724 5.636324 7.080238 46 H 2.449513 5.703889 7.891941 5.655193 4.724436 47 H 5.836262 9.723343 11.632863 3.489455 8.857169 48 H 4.844467 7.616549 9.834279 3.491472 7.135314 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837532 4.485193 17 C 3.556424 3.638533 1.395847 3.606764 4.887934 18 C 3.664612 4.391992 5.858031 4.277854 2.217055 19 C 4.446396 4.371226 2.449705 4.860310 5.826875 20 C 4.736306 4.795438 2.440053 4.672064 6.148685 21 C 4.801597 2.524180 3.399584 5.990571 5.395925 22 C 3.912920 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511364 6.978103 5.317749 3.577390 25 C 5.569736 3.464775 4.004753 6.468804 6.134982 26 C 6.153050 6.667067 8.284597 6.581809 4.721997 27 C 5.197019 5.739600 6.963617 5.365340 4.113423 28 C 7.342567 7.790687 9.377596 7.654231 5.969709 29 C 6.558459 7.010395 8.228371 6.631808 5.498999 30 C 7.519752 7.943252 9.356029 7.678976 6.297372 31 C 8.893009 9.264955 10.649472 8.982351 7.707817 32 H 1.094997 2.809822 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455276 4.184003 2.615293 34 H 2.743732 1.088849 2.863488 4.219225 3.066963 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705446 3.781911 3.728801 39 H 3.738431 3.884107 2.130351 3.602701 4.903393 40 H 5.164053 5.049725 3.426894 5.648167 6.477659 41 H 5.618512 5.708874 3.426470 5.373886 7.003767 42 H 4.965371 2.862825 3.707350 6.236406 5.560433 43 H 4.949913 5.357374 7.149927 5.830898 3.498429 44 H 6.419690 4.447501 4.797097 7.182650 6.979107 45 H 6.339435 6.859016 8.567874 6.881350 4.849449 46 H 4.541339 5.120947 6.101630 4.615340 3.704769 47 H 8.284754 8.705068 10.370770 8.626197 6.868520 48 H 7.023329 7.435339 8.466940 6.967806 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616020 6.749819 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391880 8.094459 2.428196 0.000000 21 C 3.429750 4.095838 6.828474 4.139510 4.715415 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875235 7.707177 1.467794 9.227311 9.083153 25 C 4.593762 4.088123 7.273498 5.190222 4.735633 26 C 9.101694 9.074456 2.508410 10.468750 10.447221 27 C 8.044971 7.455831 2.477827 9.343353 8.831466 28 C 10.286770 10.054025 3.777593 11.643889 11.437175 29 C 9.360559 8.614042 3.757829 10.638847 9.975595 30 C 10.406315 9.851860 4.267277 11.724800 11.227265 31 C 11.745564 11.060553 5.696124 13.047261 12.423228 32 H 2.754880 3.848760 4.315791 3.986364 4.821227 33 H 4.123028 4.469498 3.599302 5.447251 5.719866 34 H 2.911252 4.165828 4.695157 4.192875 5.161614 35 H 4.560456 3.809876 4.072295 5.582881 4.971220 36 H 3.376476 2.978591 5.339540 4.162216 3.832181 37 H 4.562154 4.610654 4.326329 5.529887 5.567508 38 H 3.982755 2.872308 4.854441 5.031121 4.184335 39 H 3.354377 1.084380 6.522302 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403967 1.084588 42 H 3.336011 4.593908 7.095295 3.971004 5.093104 43 H 7.561438 8.276813 2.219176 8.915175 9.544868 44 H 5.474734 4.613433 7.991489 5.950045 5.147271 45 H 9.242329 9.483062 2.740982 10.614337 10.832016 46 H 7.264312 6.481473 2.664158 8.516883 7.845685 47 H 11.229208 11.091943 4.655976 12.595952 12.474314 48 H 9.686962 8.682652 4.627605 10.907014 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711900 8.830621 0.000000 24 C 7.843992 2.536931 9.742248 0.000000 25 C 2.088776 7.646950 5.229365 7.989387 0.000000 26 C 8.942866 3.031959 11.056216 1.403336 9.161433 27 C 7.959531 3.767475 9.665122 1.403399 7.748946 28 C 9.986179 4.413396 12.144656 2.424900 9.992327 29 C 9.112815 4.950849 10.887348 2.425463 8.709999 30 C 10.065794 5.213669 12.071546 2.799734 9.789871 31 C 11.299255 6.618847 13.330884 4.228608 10.873234 32 H 4.795757 4.234697 4.850843 5.688859 5.923274 33 H 3.249438 3.771212 6.102926 4.611355 3.889070 34 H 2.646911 4.481989 5.145500 5.960034 4.132203 35 H 6.301973 4.868510 5.727066 4.860591 6.450389 36 H 5.962375 5.803519 4.328067 6.373986 6.413526 37 H 6.875250 4.699519 5.950575 5.373749 7.496202 38 H 3.673777 5.579381 5.080087 5.528066 3.133725 39 H 4.563268 7.204547 3.375758 7.307366 4.117123 40 H 4.626111 8.524111 2.163803 9.959935 5.921007 41 H 5.528902 9.387553 2.146254 9.745202 5.216016 42 H 1.080780 6.910110 4.801649 8.229423 3.148696 43 H 7.575062 1.081149 9.802909 2.946119 8.440434 44 H 3.133947 8.478232 5.777514 8.570693 1.081153 45 H 9.127131 2.741352 11.320251 2.164144 9.570468 46 H 7.298189 4.026469 8.742689 2.147550 6.977951 47 H 10.871461 5.079609 13.145597 3.409910 10.937029 48 H 9.411534 5.892238 11.021968 3.410703 8.778477 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510306 8.385451 33 H 5.716857 4.881124 6.806501 6.118982 6.982069 34 H 7.005536 6.401265 8.222840 7.712957 8.537673 35 H 6.182631 4.658057 7.120294 5.838392 6.975642 36 H 7.659272 6.337912 8.712957 7.571483 8.677681 37 H 6.512117 5.578482 7.609186 6.822891 7.747795 38 H 6.868410 5.147557 7.712170 6.221511 7.433773 39 H 8.701838 6.876634 9.572264 7.940959 9.237197 40 H 11.144826 10.183098 12.369353 11.506576 12.538429 41 H 11.132197 9.361915 12.046652 10.424377 11.727803 42 H 9.263500 8.506275 10.389187 9.717864 10.598485 43 H 2.930091 4.310242 4.261863 5.311681 5.293929 44 H 9.745319 8.179760 10.467785 9.021900 10.139071 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295758 3.306841 0.000000 34 H 9.899848 2.580935 1.778833 0.000000 35 H 8.215299 3.061753 4.278842 4.722918 0.000000 36 H 9.952646 2.503039 4.740265 4.524236 1.775893 37 H 9.054288 2.485512 4.903848 4.855916 1.774415 38 H 8.597620 4.033056 2.560417 3.472966 3.480695 39 H 10.376854 4.299988 4.507261 4.624583 3.483941 40 H 13.887839 4.520670 6.126477 4.665773 6.465097 41 H 12.858151 5.798297 6.571791 6.165761 5.526666 42 H 11.880030 4.722950 3.644491 2.545670 6.708026 43 H 6.628306 5.173742 4.587995 5.247688 5.931135 44 H 11.127752 6.856604 4.778548 5.183767 7.046711 45 H 4.583596 6.844419 5.935922 7.032770 6.641454 46 H 4.599186 5.558221 4.377728 5.886544 3.815897 47 H 2.672600 8.958690 7.704854 9.070996 8.136023 48 H 2.673288 8.038523 6.602063 8.237493 6.064644 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115732 4.659060 2.402309 0.000000 40 H 4.978538 6.192727 6.007491 4.954014 0.000000 41 H 4.495365 6.265506 4.738742 2.502602 4.302423 42 H 6.196432 7.013980 4.498292 5.230514 4.220484 43 H 6.849893 5.676920 6.556548 8.259594 9.368171 44 H 7.089122 8.242358 3.652965 4.475307 6.711786 45 H 7.968155 6.712038 7.407134 9.221837 11.202931 46 H 5.510569 4.979384 4.222103 5.847605 9.407377 47 H 9.698074 8.517404 8.749449 10.635291 13.285133 48 H 7.819041 7.243667 6.302724 7.904248 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995982 0.000000 43 H 10.430402 7.574251 0.000000 44 H 5.422339 4.165623 9.274281 0.000000 45 H 11.588953 9.326892 2.285504 10.236683 0.000000 46 H 8.331791 7.907925 4.774908 7.380393 4.298009 47 H 13.104232 11.229844 4.720161 11.421560 2.460729 48 H 10.349796 10.106280 6.331248 8.969476 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629285 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568128546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025162109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2246 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1536 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000759 -0.000000794 -0.000000921 2 9 0.000000666 -0.000000878 0.000000895 3 9 -0.000000256 0.000000948 0.000002024 4 8 -0.000000345 0.000000575 0.000000626 5 7 0.000000734 -0.000000399 0.000001938 6 7 -0.000000094 0.000000098 -0.000001121 7 7 -0.000000460 0.000000083 0.000001983 8 7 0.000000074 -0.000000488 0.000003043 9 7 -0.000000592 0.000000685 -0.000002434 10 6 0.000000073 0.000000219 0.000000195 11 6 0.000000074 -0.000000292 -0.000000432 12 6 0.000000334 -0.000000652 0.000001003 13 6 -0.000000084 0.000000252 0.000001018 14 6 -0.000000355 0.000000562 -0.000001074 15 6 0.000000458 -0.000000962 -0.000001059 16 6 -0.000000024 -0.000000111 0.000000789 17 6 -0.000000694 0.000000972 0.000000957 18 6 0.000000284 -0.000000443 -0.000001399 19 6 0.000000132 0.000000009 0.000001382 20 6 -0.000000658 0.000001249 0.000001478 21 6 0.000000320 -0.000000507 0.000002366 22 6 0.000000847 -0.000001815 -0.000001516 23 6 -0.000000717 0.000000647 0.000001556 24 6 0.000000162 -0.000000265 -0.000001583 25 6 0.000000371 0.000000618 0.000002881 26 6 0.000000450 -0.000000786 -0.000002047 27 6 -0.000000206 0.000000321 -0.000001499 28 6 0.000000292 -0.000000436 -0.000002386 29 6 -0.000000450 0.000000580 -0.000001655 30 6 -0.000000231 0.000000183 -0.000001999 31 6 -0.000000449 0.000000416 -0.000002262 32 1 0.000000310 -0.000000506 -0.000000490 33 1 0.000000484 -0.000000690 0.000000664 34 1 0.000000779 -0.000000976 0.000000888 35 1 -0.000000621 0.000000831 -0.000001050 36 1 -0.000000515 0.000000722 -0.000000755 37 1 -0.000000273 0.000000298 -0.000001638 38 1 -0.000000458 0.000000640 0.000000982 39 1 -0.000000877 0.000001379 0.000000948 40 1 0.000000279 -0.000000352 0.000001412 41 1 -0.000001072 0.000001746 0.000001677 42 1 0.000000892 -0.000001139 0.000002381 43 1 0.000001093 -0.000001855 -0.000001640 44 1 -0.000000317 0.000000674 0.000003286 45 1 0.000000779 -0.000001285 -0.000002293 46 1 -0.000000496 0.000000625 -0.000001045 47 1 0.000000403 -0.000000817 -0.000002655 48 1 -0.000000807 0.000001115 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000070 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.64D-11 DEPred=-2.62D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.16225298D-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= 2.08477946D-03 Quartic linear search produced a step of -0.68886. Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 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0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 -0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 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-0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D100 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00001 0.02389 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.540429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645134 2.625601 2 9 0 -3.560384 -0.997029 1.758463 3 9 0 -6.956536 -0.901356 -1.468948 4 8 0 -0.770052 0.266340 -1.211780 5 7 0 -2.127421 1.985370 0.758448 6 7 0 1.553466 -1.072885 0.258503 7 7 0 -1.847161 2.694291 -0.356561 8 7 0 -3.715140 3.485893 0.629597 9 7 0 8.604806 0.948082 -1.738065 10 6 0 -1.495740 -0.219739 -0.106951 11 6 0 -0.874990 -1.587783 0.300826 12 6 0 -1.371153 0.792303 1.060045 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802826 -2.540054 -0.894127 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933701 -0.792078 0.472929 17 6 0 -3.419118 -0.217997 -1.772634 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274920 -0.960552 0.168007 20 6 0 -4.754760 -0.376488 -2.130783 21 6 0 -3.248284 2.459368 1.322255 22 6 0 2.407037 -1.242428 2.403198 23 6 0 -5.662748 -0.745291 -1.148043 24 6 0 3.938458 -0.572862 0.494676 25 6 0 -2.827859 3.582711 -0.387811 26 6 0 5.135989 -0.650103 1.222209 27 6 0 3.975508 -0.100883 -0.826457 28 6 0 6.337636 -0.258582 0.653769 29 6 0 5.172017 0.291822 -1.406252 30 6 0 6.360801 0.216227 -0.666401 31 6 0 7.597643 0.619461 -1.257423 32 1 0 -1.535685 -2.012694 1.063684 33 1 0 -0.318987 1.059884 1.182467 34 1 0 -1.749381 0.384425 1.996085 35 1 0 -0.130768 -2.138340 -1.653806 36 1 0 -1.793454 -2.675383 -1.336233 37 1 0 -0.427949 -3.516437 -0.576271 38 1 0 -0.979132 1.217328 -1.286367 39 1 0 -2.686996 0.064213 -2.521122 40 1 0 -5.989051 -1.246860 0.931380 41 1 0 -5.092928 -0.218758 -3.149162 42 1 0 -3.672771 2.036708 2.221841 43 1 0 3.089898 -1.218577 3.241061 44 1 0 -2.894435 4.325753 -1.170338 45 1 0 5.135242 -1.030724 2.238691 46 1 0 3.048586 -0.045172 -1.387248 47 1 0 7.260727 -0.322541 1.220864 48 1 0 5.194292 0.658933 -2.427388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998582 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058430 4.811632 7 N 5.874075 4.586316 6.346006 2.790432 1.350688 8 N 7.092965 4.625460 5.844526 4.736004 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067486 10 C 3.817426 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594503 2.912426 6.360880 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826810 14 C 3.952461 4.125686 6.394052 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750762 3.595786 18 C 2.537307 6.249444 9.941113 4.299884 5.628188 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881048 3.497765 5.730307 4.168014 1.341226 22 C 1.713114 6.007164 10.138360 5.043644 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075406 5.078023 6.588551 25 C 7.018628 5.110490 6.190452 3.988961 2.087109 26 C 4.704941 8.719795 12.390908 6.453332 7.740667 27 C 4.966003 8.017141 10.980125 4.775318 6.641545 28 C 6.079132 9.986814 13.477911 7.367160 8.758052 29 C 6.285010 9.377174 12.187264 5.945306 7.799733 30 C 6.760639 10.285031 13.388224 7.151854 8.786921 31 C 8.185520 11.670911 14.634950 8.375267 10.025284 32 H 2.798284 2.369325 6.085633 3.310276 4.053127 33 H 3.249181 3.881921 7.411715 2.562340 2.075271 34 H 3.285815 2.290111 6.385464 3.356103 2.058564 35 H 4.398232 4.970759 6.939410 2.527164 5.177893 36 H 4.823027 3.939043 5.460970 3.117142 5.120726 37 H 3.893264 4.648715 7.089286 3.851014 5.910969 38 H 5.148865 4.564782 6.344409 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330216 3.841815 40 H 6.966790 2.577772 2.610933 5.841307 5.038790 41 H 8.342800 5.199921 2.600403 4.761935 5.377901 42 H 5.774124 3.070978 5.747804 4.832157 2.128911 43 H 2.450278 6.817142 11.100254 6.077169 6.606744 44 H 7.961941 6.111740 6.626651 4.581872 3.128245 45 H 4.438191 8.708942 12.648100 6.961367 8.002139 46 H 4.890286 7.381057 10.042021 3.835339 5.959711 47 H 6.784024 10.855431 14.481046 8.411775 9.678719 48 H 7.108609 9.844181 12.288032 6.099609 8.094224 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686506 12.799507 0.000000 10 C 3.187330 2.945738 4.381775 10.297833 0.000000 11 C 2.482803 4.439981 5.823807 10.022685 1.556649 12 C 3.560167 2.418866 3.596525 10.362116 1.549720 13 C 4.629039 3.311613 4.122954 11.725942 1.531752 14 C 3.005537 5.364511 6.864061 10.068906 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146863 4.286415 12.850323 2.570504 17 C 5.439020 3.599685 4.424606 12.080384 2.544383 18 C 1.375573 5.977273 7.784103 6.859462 4.378856 19 C 6.829909 5.038112 4.734643 14.139405 3.860907 20 C 6.781398 4.586030 4.859885 13.430812 3.839489 21 C 6.055178 2.199263 1.323437 12.334719 3.505946 22 C 2.314529 6.419675 7.936229 7.769217 4.751674 23 C 7.359309 5.197679 4.985589 14.379803 4.327128 24 C 2.448262 6.698677 8.664252 5.391958 5.478791 25 C 6.425598 1.323645 1.353426 11.809754 4.038819 26 C 3.733891 7.902017 9.787755 4.832195 6.777293 27 C 2.826343 6.475899 8.609943 4.833400 5.519635 28 C 4.869046 8.759631 10.727534 3.509554 7.870323 29 C 4.210433 7.492835 9.660660 3.510671 6.812405 30 C 5.062384 8.579478 10.672157 2.592225 7.888491 31 C 6.457100 9.711890 11.821859 1.163351 9.204208 32 H 3.327824 4.926441 5.930676 10.929115 2.141651 33 H 2.984710 2.715733 4.210112 9.390212 2.164436 34 H 4.006463 3.298482 3.917985 11.021378 2.202750 35 H 2.762022 5.289912 7.049372 9.265168 2.817257 36 H 4.038943 5.458575 6.746754 11.018838 2.762237 37 H 3.254811 6.374604 7.828944 10.142600 3.496949 38 H 3.747766 1.949214 4.037703 9.598353 1.929526 39 H 5.196232 3.508270 4.763612 11.353378 2.707017 40 H 7.574470 5.860607 5.259344 14.997479 4.724718 41 H 7.517730 5.178752 5.468250 13.819574 4.711136 42 H 6.390448 3.226984 2.153410 12.946230 3.905675 43 H 3.358199 7.254514 8.675271 7.739530 5.764975 44 H 7.139377 2.102542 2.149113 11.998480 4.873258 45 H 4.092926 8.328567 10.065699 5.636323 7.080230 46 H 2.449505 5.703973 7.892026 5.655193 4.724460 47 H 5.836265 9.723331 11.632860 3.489454 8.857165 48 H 4.844462 7.616630 9.834370 3.491473 7.135335 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795440 2.440053 4.672057 6.148683 21 C 4.801590 2.524179 3.399571 5.990561 5.395925 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186953 6.519529 24 C 4.923101 5.511377 6.978105 5.317743 3.577391 25 C 5.569734 3.464774 4.004745 6.468799 6.134983 26 C 6.153053 6.667063 8.284595 6.581817 4.722000 27 C 5.197015 5.739639 6.963626 5.365315 4.113421 28 C 7.342569 7.790690 9.377595 7.654234 5.969711 29 C 6.558455 7.010434 8.228381 6.631783 5.498997 30 C 7.519751 7.943274 9.356033 7.678965 6.297372 31 C 8.893007 9.264979 10.649477 8.982338 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863493 4.219225 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602695 4.903389 40 H 5.164054 5.049725 3.426894 5.648164 6.477662 41 H 5.618509 5.708877 3.426470 5.373878 7.003763 42 H 4.965361 2.862824 3.707334 6.236392 5.560432 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797090 7.182647 6.979107 45 H 6.339442 6.858995 8.567869 6.881372 4.849454 46 H 4.541331 5.121005 6.101645 4.615298 3.704764 47 H 8.284757 8.705061 10.370766 8.626207 6.868523 48 H 7.023323 7.435391 8.466953 6.967770 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749817 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429731 4.095828 6.828485 4.139491 4.715402 22 C 6.643321 7.240933 1.373288 8.005497 8.520456 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875240 7.707175 1.467795 9.227315 9.083151 25 C 4.593751 4.088117 7.273507 5.190210 4.735626 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044982 7.455834 2.477827 9.343361 8.831466 28 C 10.286772 10.054020 3.777594 11.643890 11.437171 29 C 9.360570 8.614044 3.757830 10.638855 9.975594 30 C 10.406322 9.851859 4.267277 11.724805 11.227262 31 C 11.745572 11.060552 5.696125 13.047267 12.423225 32 H 2.754883 3.848761 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599311 5.447252 5.719866 34 H 2.911257 4.165834 4.695162 4.192881 5.161620 35 H 4.560452 3.809867 4.072293 5.582875 4.971210 36 H 3.376472 2.978586 5.339538 4.162210 3.832174 37 H 4.562154 4.610649 4.326325 5.529885 5.567502 38 H 3.982752 2.872307 4.854441 5.031119 4.184334 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335987 4.593895 7.095307 3.970980 5.093088 43 H 7.561442 8.276810 2.219177 8.915179 9.544866 44 H 5.474723 4.613428 7.991498 5.950033 5.147264 45 H 9.242327 9.483055 2.740984 10.614336 10.832011 46 H 7.264328 6.481480 2.664157 8.516894 7.845687 47 H 11.229207 11.091936 4.655977 12.595952 12.474308 48 H 9.686977 8.682657 4.627605 10.907025 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845026 0.000000 23 C 4.711884 8.830622 0.000000 24 C 7.844014 2.536932 9.742248 0.000000 25 C 2.088776 7.646950 5.229355 7.989406 0.000000 26 C 8.942866 3.031957 11.056214 1.403336 9.161428 27 C 7.959586 3.767479 9.665126 1.403399 7.749005 28 C 9.986190 4.413396 12.144654 2.424900 9.992333 29 C 9.112874 4.950853 10.887351 2.425464 8.710063 30 C 10.065831 5.213671 12.071546 2.799734 9.789909 31 C 11.299298 6.618850 13.330884 4.228608 10.873278 32 H 4.795747 4.234697 4.850845 5.688859 5.923269 33 H 3.249442 3.771211 6.102927 4.611372 3.889071 34 H 2.646912 4.481986 5.145507 5.960045 4.132204 35 H 6.301965 4.868511 5.727057 4.860586 6.450386 36 H 5.962362 5.803519 4.328060 6.373981 6.413520 37 H 6.875240 4.699521 5.950571 5.373738 7.496198 38 H 3.673776 5.579375 5.080085 5.528072 3.133725 39 H 4.563262 7.204541 3.375758 7.307362 4.117121 40 H 4.626091 8.524117 2.163803 9.959941 5.920993 41 H 5.528892 9.387549 2.146254 9.745197 5.216011 42 H 1.080780 6.910115 4.801630 8.229445 3.148696 43 H 7.575067 1.081149 9.802910 2.946122 8.440435 44 H 3.133947 8.478231 5.777503 8.570713 1.081153 45 H 9.127108 2.741347 11.320249 2.164144 9.570438 46 H 7.298266 4.026474 8.742695 2.147549 6.978038 47 H 10.871458 5.079608 13.145594 3.409910 10.937020 48 H 9.411613 5.892242 11.021972 3.410703 8.778568 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510303 8.385450 33 H 5.716852 4.881172 6.806504 6.119029 6.982094 34 H 7.005530 6.401298 8.222841 7.712991 8.537692 35 H 6.182640 4.658029 7.120298 5.838364 6.975631 36 H 7.659280 6.337890 8.712960 7.571460 8.677671 37 H 6.512127 5.578443 7.609189 6.822853 7.747775 38 H 6.868403 5.147587 7.712168 6.221541 7.433786 39 H 8.701831 6.876634 9.572257 7.940959 9.237193 40 H 11.144829 10.183108 12.369357 11.506586 12.538436 41 H 11.132191 9.361911 12.046645 10.424372 11.727797 42 H 9.263502 8.506327 10.389199 9.717920 10.598522 43 H 2.930088 4.310249 4.261863 5.311689 5.293934 44 H 9.745313 8.179821 10.467790 9.021968 10.139110 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295786 3.306841 0.000000 34 H 9.899869 2.580934 1.778833 0.000000 35 H 8.215286 3.061753 4.278844 4.722918 0.000000 36 H 9.952634 2.503039 4.740266 4.524236 1.775893 37 H 9.054266 2.485513 4.903849 4.855916 1.774415 38 H 8.597636 4.033056 2.560414 3.472967 3.480695 39 H 10.376851 4.299988 4.507260 4.624588 3.483931 40 H 13.887846 4.520673 6.126479 4.665779 6.465092 41 H 12.858144 5.798297 6.571791 6.165768 5.526655 42 H 11.880072 4.722936 3.644496 2.545670 6.708015 43 H 6.628312 5.173742 4.587994 5.247685 5.931136 44 H 11.127798 6.856600 4.778548 5.183768 7.046708 45 H 4.583595 6.844427 5.935897 7.032748 6.641477 46 H 4.599186 5.558214 4.377799 5.886593 3.815847 47 H 2.672600 8.958693 7.704845 9.070988 8.136034 48 H 2.673289 8.038517 6.602125 8.237539 6.064604 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818357 0.000000 39 H 3.115729 4.659055 2.402310 0.000000 40 H 4.978532 6.192726 6.007489 4.954014 0.000000 41 H 4.495357 6.265499 4.738741 2.502602 4.302423 42 H 6.196413 7.013966 4.498289 5.230506 4.220458 43 H 6.849893 5.676920 6.556542 8.259589 9.368177 44 H 7.089117 8.242354 3.652965 4.475307 6.711772 45 H 7.968176 6.712069 7.407115 9.221828 11.202932 46 H 5.510532 4.979322 4.222155 5.847609 9.407389 47 H 9.698083 8.517417 8.749439 10.635282 13.285134 48 H 7.819007 7.243613 6.302768 7.904250 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430399 7.574258 0.000000 44 H 5.422333 4.165623 9.274281 0.000000 45 H 11.588948 9.326871 2.285491 10.236652 0.000000 46 H 8.331789 7.907995 4.774917 7.380483 4.298010 47 H 13.104224 11.229844 4.720158 11.421550 2.460728 48 H 10.349791 10.106354 6.331258 8.969573 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570084853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027117772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.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 -0.000000 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000880 -0.000001416 -0.000001074 2 9 0.000000595 -0.000000850 0.000000735 3 9 -0.000000521 0.000000914 0.000001955 4 8 -0.000000403 0.000000629 0.000000416 5 7 0.000000204 -0.000000419 0.000001825 6 7 -0.000000010 -0.000000223 -0.000001074 7 7 -0.000000004 0.000000152 0.000002031 8 7 0.000000308 -0.000000320 0.000003091 9 7 -0.000000640 0.000000664 -0.000002421 10 6 -0.000000021 0.000000075 0.000000428 11 6 0.000000059 -0.000000119 -0.000000481 12 6 0.000000442 -0.000000519 0.000000888 13 6 -0.000000172 0.000000295 0.000000859 14 6 -0.000000348 0.000000450 -0.000001023 15 6 0.000000403 -0.000000471 -0.000000944 16 6 0.000000136 -0.000000165 0.000000956 17 6 -0.000000596 0.000000998 0.000001109 18 6 0.000000248 -0.000000668 -0.000001449 19 6 0.000000063 0.000000025 0.000001342 20 6 -0.000000759 0.000001200 0.000001465 21 6 0.000000612 -0.000000585 0.000002441 22 6 0.000000787 -0.000001308 -0.000001359 23 6 -0.000000377 0.000000714 0.000001619 24 6 0.000000207 -0.000000352 -0.000001621 25 6 -0.000000109 0.000000383 0.000002924 26 6 0.000000532 -0.000000791 -0.000002081 27 6 -0.000000300 0.000000393 -0.000001476 28 6 0.000000215 -0.000000468 -0.000002370 29 6 -0.000000373 0.000000582 -0.000001581 30 6 -0.000000232 0.000000162 -0.000002035 31 6 -0.000000374 0.000000481 -0.000002302 32 1 0.000000328 -0.000000526 -0.000000493 33 1 0.000000460 -0.000000636 0.000000708 34 1 0.000000690 -0.000001015 0.000000822 35 1 -0.000000612 0.000000847 -0.000001040 36 1 -0.000000513 0.000000723 -0.000000753 37 1 -0.000000274 0.000000300 -0.000001663 38 1 -0.000000415 0.000000671 0.000001002 39 1 -0.000000850 0.000001376 0.000000980 40 1 0.000000308 -0.000000360 0.000001437 41 1 -0.000001085 0.000001748 0.000001671 42 1 0.000000827 -0.000001078 0.000002327 43 1 0.000001119 -0.000001761 -0.000001662 44 1 -0.000000283 0.000000650 0.000003283 45 1 0.000000745 -0.000001297 -0.000002273 46 1 -0.000000485 0.000000613 -0.000001054 47 1 0.000000405 -0.000000808 -0.000002655 48 1 -0.000000820 0.000001109 -0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000027 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 3.09D-11 DEPred=-2.54D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-9.13785409D-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= 2.08477943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20714 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 -0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 0.00000 0.00000 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0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.221979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645120 2.625602 2 9 0 -3.560387 -0.997037 1.758459 3 9 0 -6.956532 -0.901359 -1.468960 4 8 0 -0.770051 0.266349 -1.211774 5 7 0 -2.127429 1.985368 0.758457 6 7 0 1.553468 -1.072884 0.258502 7 7 0 -1.847169 2.694294 -0.356549 8 7 0 -3.715150 3.485890 0.629610 9 7 0 8.604812 0.948061 -1.738074 10 6 0 -1.495740 -0.219736 -0.106948 11 6 0 -0.874989 -1.587780 0.300826 12 6 0 -1.371158 0.792302 1.060052 13 6 0 -2.971507 -0.418694 -0.465825 14 6 0 -0.802823 -2.540047 -0.894129 15 6 0 0.486437 -1.413590 0.912336 16 6 0 -3.933702 -0.792082 0.472924 17 6 0 -3.419115 -0.217991 -1.772635 18 6 0 2.652044 -0.969269 1.079839 19 6 0 -5.274919 -0.960558 0.167999 20 6 0 -4.754755 -0.376483 -2.130788 21 6 0 -3.248292 2.459363 1.322266 22 6 0 2.407036 -1.242416 2.403199 23 6 0 -5.662745 -0.745293 -1.148052 24 6 0 3.938460 -0.572861 0.494675 25 6 0 -2.827869 3.582713 -0.387797 26 6 0 5.135989 -0.650086 1.222213 27 6 0 3.975513 -0.100903 -0.826466 28 6 0 6.337636 -0.258571 0.653771 29 6 0 5.172024 0.291795 -1.406263 30 6 0 6.360805 0.216216 -0.666407 31 6 0 7.597648 0.619444 -1.257431 32 1 0 -1.535683 -2.012694 1.063683 33 1 0 -0.318993 1.059885 1.182476 34 1 0 -1.749387 0.384421 1.996089 35 1 0 -0.130765 -2.138331 -1.653808 36 1 0 -1.793451 -2.675378 -1.336236 37 1 0 -0.427944 -3.516430 -0.576276 38 1 0 -0.979134 1.217336 -1.286359 39 1 0 -2.686992 0.064224 -2.521121 40 1 0 -5.989052 -1.246871 0.931368 41 1 0 -5.092921 -0.218750 -3.149167 42 1 0 -3.672780 2.036699 2.221850 43 1 0 3.089896 -1.218562 3.241063 44 1 0 -2.894445 4.325757 -1.170321 45 1 0 5.135240 -1.030689 2.238702 46 1 0 3.048593 -0.045205 -1.387262 47 1 0 7.260725 -0.322517 1.220871 48 1 0 5.194301 0.658890 -2.427405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550888 4.266661 6.300971 0.000000 5 N 4.998572 3.456604 6.051018 2.946067 0.000000 6 N 2.562269 5.329834 8.685254 3.058430 4.811638 7 N 5.874065 4.586316 6.346004 2.790432 1.350688 8 N 7.092955 4.625460 5.844527 4.736006 2.188384 9 N 9.346486 12.806295 15.673168 9.414338 11.067505 10 C 3.817421 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370909 2.395154 3.813846 12 C 3.594493 2.912427 6.360879 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826809 14 C 3.952465 4.125683 6.394049 2.824505 4.996500 15 C 1.749860 4.155265 7.831395 2.985431 4.290559 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230558 3.618770 3.615596 2.750762 3.595785 18 C 2.537308 6.249447 9.941113 4.299881 5.628191 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389888 4.115561 2.358248 4.139528 4.563871 21 C 5.881038 3.497766 5.730308 4.168015 1.341226 22 C 1.713114 6.007166 10.138360 5.043638 5.803890 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976588 7.616414 11.075406 5.078022 6.588560 25 C 7.018618 5.110490 6.190450 3.988963 2.087109 26 C 4.704941 8.719798 12.390908 6.453328 7.740667 27 C 4.966004 8.017149 10.980125 4.775324 6.641567 28 C 6.079132 9.986818 13.477911 7.367158 8.758056 29 C 6.285011 9.377182 12.187264 5.945311 7.799757 30 C 6.760639 10.285038 13.388224 7.151856 8.786936 31 C 8.185521 11.670918 14.634949 8.375270 10.025301 32 H 2.798285 2.369324 6.085635 3.310276 4.053126 33 H 3.249169 3.881922 7.411715 2.562340 2.075271 34 H 3.285808 2.290112 6.385464 3.356103 2.058563 35 H 4.398235 4.970756 6.939406 2.527165 5.177894 36 H 4.823030 3.939039 5.460967 3.117145 5.120726 37 H 3.893271 4.648712 7.089284 3.851014 5.910969 38 H 5.148857 4.564781 6.344407 0.976553 2.467737 39 H 6.424223 4.494874 4.502040 2.330216 3.841814 40 H 6.966792 2.577773 2.610933 5.841307 5.038790 41 H 8.342798 5.199921 2.600403 4.761935 5.377900 42 H 5.774115 3.070980 5.747808 4.832157 2.128911 43 H 2.450278 6.817144 11.100255 6.077162 6.606738 44 H 7.961931 6.111740 6.626649 4.581874 3.128245 45 H 4.438191 8.708943 12.648099 6.961361 8.002130 46 H 4.890287 7.381067 10.042022 3.835349 5.959743 47 H 6.784024 10.855434 14.481045 8.411771 9.678719 48 H 7.108610 9.844191 12.288032 6.099618 8.094256 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976996 2.255767 0.000000 9 N 7.602104 10.686526 12.799530 0.000000 10 C 3.187332 2.945738 4.381776 10.297838 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560174 2.418867 3.596525 10.362130 1.549720 13 C 4.629040 3.311612 4.122955 11.725945 1.531752 14 C 3.005534 5.364511 6.864062 10.068899 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498532 4.146862 4.286416 12.850328 2.570503 17 C 5.439020 3.599682 4.424607 12.080384 2.544383 18 C 1.375573 5.977276 7.784107 6.859463 4.378856 19 C 6.829910 5.038111 4.734644 14.139408 3.860907 20 C 6.781398 4.586028 4.859886 13.430810 3.839489 21 C 6.055185 2.199263 1.323437 12.334739 3.505947 22 C 2.314529 6.419669 7.936224 7.769218 4.751671 23 C 7.359309 5.197677 4.985590 14.379803 4.327127 24 C 2.448262 6.698685 8.664260 5.391958 5.478793 25 C 6.425605 1.323645 1.353426 11.809776 4.038819 26 C 3.733892 7.902016 9.787754 4.832195 6.777293 27 C 2.826342 6.475923 8.609968 4.833400 5.519642 28 C 4.869047 8.759635 10.727539 3.509554 7.870324 29 C 4.210432 7.492861 9.660688 3.510671 6.812412 30 C 5.062384 8.579494 10.672174 2.592225 7.888495 31 C 6.457100 9.711908 11.821880 1.163351 9.204213 32 H 3.327823 4.926440 5.930676 10.929114 2.141651 33 H 2.984718 2.715734 4.210112 9.390229 2.164436 34 H 4.006469 3.298482 3.917984 11.021393 2.202751 35 H 2.762019 5.289914 7.049374 9.265161 2.817257 36 H 4.038940 5.458575 6.746754 11.018831 2.762237 37 H 3.254806 6.374604 7.828945 10.142590 3.496949 38 H 3.747770 1.949215 4.037705 9.598363 1.929525 39 H 5.196231 3.508267 4.763613 11.353376 2.707017 40 H 7.574472 5.860606 5.259345 14.997483 4.724718 41 H 7.517728 5.178750 5.468251 13.819570 4.711136 42 H 6.390454 3.226984 2.153410 12.946249 3.905676 43 H 3.358200 7.254507 8.675264 7.739531 5.764971 44 H 7.139383 2.102542 2.149113 11.998503 4.873258 45 H 4.092928 8.328557 10.065687 5.636322 7.080227 46 H 2.449503 5.704008 7.892061 5.655193 4.724471 47 H 5.836266 9.723330 11.632859 3.489454 8.857164 48 H 4.844461 7.616667 9.834408 3.491473 7.135345 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556423 3.638534 1.395847 3.606758 4.887931 18 C 3.664612 4.392002 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860303 5.826878 20 C 4.736304 4.795440 2.440053 4.672056 6.148682 21 C 4.801591 2.524179 3.399572 5.990562 5.395926 22 C 3.912919 4.496540 6.151304 4.781153 2.437350 23 C 5.072636 5.065336 2.795507 5.186951 6.519529 24 C 4.923101 5.511385 6.978106 5.317740 3.577391 25 C 5.569734 3.464775 4.004745 6.468800 6.134983 26 C 6.153054 6.667064 8.284594 6.581819 4.722000 27 C 5.197014 5.739657 6.963630 5.365305 4.113421 28 C 7.342569 7.790694 9.377595 7.654234 5.969712 29 C 6.558454 7.010453 8.228385 6.631773 5.498997 30 C 7.519751 7.943286 9.356035 7.678959 6.297372 31 C 8.893007 9.264993 10.649479 8.982332 7.707816 32 H 1.094997 2.809819 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615296 34 H 2.743732 1.088849 2.863493 4.219225 3.066965 35 H 2.162769 4.182370 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738430 3.884110 2.130352 3.602697 4.903388 40 H 5.164053 5.049726 3.426894 5.648161 6.477663 41 H 5.618509 5.708876 3.426470 5.373877 7.003763 42 H 4.965362 2.862824 3.707335 6.236392 5.560433 43 H 4.949912 5.357368 7.149924 5.830901 3.498429 44 H 6.419688 4.447502 4.797090 7.182648 6.979107 45 H 6.339445 6.858989 8.567867 6.881379 4.849456 46 H 4.541329 5.121031 6.101651 4.615282 3.704763 47 H 8.284758 8.705062 10.370766 8.626209 6.868524 48 H 7.023321 7.435415 8.466959 6.967756 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429732 4.095829 6.828489 4.139493 4.715403 22 C 6.643322 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707174 1.467795 9.227317 9.083149 25 C 4.593750 4.088117 7.273510 5.190209 4.735625 26 C 9.101696 9.074448 2.508411 10.468751 10.447214 27 C 8.044988 7.455835 2.477828 9.343365 8.831466 28 C 10.286774 10.054019 3.777594 11.643891 11.437168 29 C 9.360575 8.614045 3.757830 10.638858 9.975594 30 C 10.406326 9.851858 4.267278 11.724807 11.227261 31 C 11.745576 11.060551 5.696125 13.047269 12.423224 32 H 2.754884 3.848763 4.315791 3.986368 4.821230 33 H 4.123029 4.469497 3.599315 5.447252 5.719865 34 H 2.911258 4.165834 4.695167 4.192882 5.161621 35 H 4.560450 3.809865 4.072292 5.582871 4.971207 36 H 3.376468 2.978587 5.339537 4.162205 3.832173 37 H 4.562152 4.610649 4.326323 5.529883 5.567502 38 H 3.982751 2.872304 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167134 8.856199 3.403967 1.084588 42 H 3.335990 4.593897 7.095311 3.970983 5.093091 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474723 4.613426 7.991500 5.950032 5.147262 45 H 9.242327 9.483053 2.740984 10.614336 10.832009 46 H 7.264334 6.481482 2.664157 8.516898 7.845688 47 H 11.229208 11.091934 4.655977 12.595953 12.474306 48 H 9.686984 8.682659 4.627605 10.907030 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711886 8.830622 0.000000 24 C 7.844023 2.536932 9.742249 0.000000 25 C 2.088776 7.646944 5.229354 7.989415 0.000000 26 C 8.942866 3.031957 11.056214 1.403336 9.161427 27 C 7.959609 3.767480 9.665127 1.403399 7.749030 28 C 9.986194 4.413396 12.144654 2.424900 9.992337 29 C 9.112900 4.950854 10.887352 2.425464 8.710092 30 C 10.065847 5.213672 12.071546 2.799734 9.789926 31 C 11.299317 6.618850 13.330885 4.228608 10.873299 32 H 4.795747 4.234698 4.850847 5.688860 5.923269 33 H 3.249442 3.771205 6.102926 4.611381 3.889071 34 H 2.646911 4.481985 5.145507 5.960053 4.132204 35 H 6.301966 4.868512 5.727053 4.860583 6.450387 36 H 5.962362 5.803521 4.328057 6.373979 6.413521 37 H 6.875241 4.699524 5.950569 5.373734 7.496199 38 H 3.673777 5.579370 5.080084 5.528075 3.133727 39 H 4.563263 7.204537 3.375758 7.307360 4.117120 40 H 4.626092 8.524119 2.163803 9.959944 5.920993 41 H 5.528893 9.387546 2.146254 9.745195 5.216009 42 H 1.080780 6.910112 4.801633 8.229453 3.148696 43 H 7.575061 1.081149 9.802910 2.946122 8.440427 44 H 3.133947 8.478225 5.777502 8.570721 1.081153 45 H 9.127099 2.741346 11.320248 2.164144 9.570427 46 H 7.298299 4.026475 8.742697 2.147549 6.978074 47 H 10.871458 5.079607 13.145593 3.409910 10.937018 48 H 9.411648 5.892244 11.021974 3.410703 8.778607 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716853 4.881195 6.806509 6.119052 6.982109 34 H 7.005533 6.401316 8.222846 7.713009 8.537704 35 H 6.182642 4.658018 7.120298 5.838353 6.975625 36 H 7.659282 6.337881 8.712960 7.571450 8.677666 37 H 6.512130 5.578427 7.609188 6.822837 7.747767 38 H 6.868401 5.147600 7.712168 6.221555 7.433794 39 H 8.701828 6.876634 9.572254 7.940958 9.237191 40 H 11.144832 10.183113 12.369359 11.506591 12.538440 41 H 11.132188 9.361909 12.046642 10.424369 11.727794 42 H 9.263503 8.506348 10.389204 9.717944 10.598538 43 H 2.930087 4.310252 4.261863 5.311692 5.293936 44 H 9.745312 8.179847 10.467794 9.021997 10.139128 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295803 3.306840 0.000000 34 H 9.899884 2.580932 1.778833 0.000000 35 H 8.215279 3.061753 4.278846 4.722919 0.000000 36 H 9.952628 2.503039 4.740267 4.524235 1.775893 37 H 9.054256 2.485513 4.903850 4.855916 1.774415 38 H 8.597645 4.033055 2.560415 3.472968 3.480696 39 H 10.376849 4.299990 4.507260 4.624588 3.483931 40 H 13.887850 4.520674 6.126479 4.665780 6.465088 41 H 12.858141 5.798300 6.571791 6.165768 5.526652 42 H 11.880090 4.722936 3.644495 2.545669 6.708015 43 H 6.628313 5.173743 4.587987 5.247683 5.931138 44 H 11.127819 6.856600 4.778549 5.183768 7.046710 45 H 4.583595 6.844429 5.935888 7.032744 6.641484 46 H 4.599186 5.558212 4.377832 5.886617 3.815828 47 H 2.672599 8.958694 7.704845 9.070990 8.136037 48 H 2.673289 8.038515 6.602155 8.237562 6.064588 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115732 4.659056 2.402307 0.000000 40 H 4.978527 6.192723 6.007487 4.954014 0.000000 41 H 4.495358 6.265499 4.738738 2.502601 4.302423 42 H 6.196412 7.013966 4.498290 5.230507 4.220461 43 H 6.849895 5.676925 6.556536 8.259584 9.368180 44 H 7.089119 8.242355 3.652966 4.475305 6.711771 45 H 7.968183 6.712080 7.407108 9.221825 11.202934 46 H 5.510517 4.979298 4.222177 5.847610 9.407395 47 H 9.698085 8.517421 8.749436 10.635278 13.285136 48 H 7.818993 7.243591 6.302789 7.904251 11.831342 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430396 7.574253 0.000000 44 H 5.422331 4.165623 9.274272 0.000000 45 H 11.588945 9.326862 2.285487 10.236640 0.000000 46 H 8.331787 7.908025 4.774920 7.380520 4.298010 47 H 13.104220 11.229844 4.720158 11.421547 2.460727 48 H 10.349789 10.106386 6.331261 8.969615 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568762835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025795747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2445 930. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2265 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000882 -0.000001486 -0.000001118 2 9 0.000000583 -0.000000848 0.000000747 3 9 -0.000000573 0.000000910 0.000001951 4 8 -0.000000427 0.000000638 0.000000331 5 7 0.000000150 -0.000000304 0.000001769 6 7 0.000000129 -0.000000225 -0.000001040 7 7 0.000000033 0.000000229 0.000001928 8 7 0.000000293 -0.000000303 0.000003116 9 7 -0.000000584 0.000000682 -0.000002456 10 6 -0.000000023 0.000000042 0.000000507 11 6 0.000000089 -0.000000128 -0.000000545 12 6 0.000000443 -0.000000526 0.000000903 13 6 -0.000000133 0.000000319 0.000000766 14 6 -0.000000363 0.000000459 -0.000001011 15 6 0.000000274 -0.000000435 -0.000000852 16 6 0.000000163 -0.000000182 0.000001029 17 6 -0.000000627 0.000000998 0.000001068 18 6 0.000000381 -0.000000645 -0.000001406 19 6 -0.000000033 0.000000026 0.000001303 20 6 -0.000000759 0.000001191 0.000001494 21 6 0.000000581 -0.000000629 0.000002532 22 6 0.000000830 -0.000001269 -0.000001444 23 6 -0.000000300 0.000000738 0.000001606 24 6 0.000000194 -0.000000375 -0.000001639 25 6 0.000000012 0.000000209 0.000002957 26 6 0.000000346 -0.000000791 -0.000002104 27 6 -0.000000336 0.000000309 -0.000001331 28 6 0.000000196 -0.000000558 -0.000002173 29 6 -0.000000558 0.000000614 -0.000001642 30 6 -0.000000258 0.000000181 -0.000002069 31 6 -0.000000230 0.000000531 -0.000002363 32 1 0.000000324 -0.000000539 -0.000000479 33 1 0.000000426 -0.000000597 0.000000696 34 1 0.000000686 -0.000001033 0.000000810 35 1 -0.000000612 0.000000857 -0.000001036 36 1 -0.000000518 0.000000725 -0.000000748 37 1 -0.000000270 0.000000292 -0.000001660 38 1 -0.000000371 0.000000702 0.000001023 39 1 -0.000000853 0.000001345 0.000001007 40 1 0.000000319 -0.000000358 0.000001460 41 1 -0.000001084 0.000001743 0.000001678 42 1 0.000000800 -0.000001063 0.000002348 43 1 0.000001112 -0.000001762 -0.000001710 44 1 -0.000000293 0.000000661 0.000003263 45 1 0.000000759 -0.000001328 -0.000002314 46 1 -0.000000458 0.000000656 -0.000001052 47 1 0.000000467 -0.000000834 -0.000002656 48 1 -0.000000808 0.000001160 -0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000038 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -9.37D-11 DEPred=-2.22D-12 R= 4.22D+01 Trust test= 4.22D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.02127360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 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D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.905018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645149 2.625602 2 9 0 -3.560380 -0.997021 1.758469 3 9 0 -6.956543 -0.901351 -1.468931 4 8 0 -0.770054 0.266319 -1.211793 5 7 0 -2.127409 1.985370 0.758426 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847148 2.694280 -0.356589 8 7 0 -3.715111 3.485910 0.629577 9 7 0 8.604794 0.948122 -1.738050 10 6 0 -1.495739 -0.219749 -0.106957 11 6 0 -0.874993 -1.587791 0.300830 12 6 0 -1.371146 0.792301 1.060031 13 6 0 -2.971509 -0.418703 -0.465823 14 6 0 -0.802832 -2.540071 -0.894116 15 6 0 0.486434 -1.413603 0.912339 16 6 0 -3.933701 -0.792076 0.472935 17 6 0 -3.419123 -0.218009 -1.772633 18 6 0 2.652040 -0.969281 1.079841 19 6 0 -5.274921 -0.960545 0.168019 20 6 0 -4.754767 -0.376496 -2.130776 21 6 0 -3.248261 2.459385 1.322240 22 6 0 2.407036 -1.242438 2.403199 23 6 0 -5.662753 -0.745290 -1.148031 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827836 3.582712 -0.387838 26 6 0 5.135991 -0.650145 1.222196 27 6 0 3.975494 -0.100831 -0.826436 28 6 0 6.337636 -0.258614 0.653760 29 6 0 5.172002 0.291884 -1.406228 30 6 0 6.360793 0.216248 -0.666392 31 6 0 7.597633 0.619492 -1.257411 32 1 0 -1.535689 -2.012696 1.063691 33 1 0 -0.318979 1.059878 1.182452 34 1 0 -1.749377 0.384431 1.996073 35 1 0 -0.130772 -2.138365 -1.653798 36 1 0 -1.793461 -2.675400 -1.336223 37 1 0 -0.427958 -3.516453 -0.576254 38 1 0 -0.979128 1.217308 -1.286384 39 1 0 -2.687002 0.064194 -2.521125 40 1 0 -5.989051 -1.246846 0.931395 41 1 0 -5.092938 -0.218771 -3.149155 42 1 0 -3.672747 2.036738 2.221832 43 1 0 3.089898 -1.218585 3.241061 44 1 0 -2.894410 4.325748 -1.170370 45 1 0 5.135250 -1.030810 2.238662 46 1 0 3.048567 -0.045089 -1.387216 47 1 0 7.260733 -0.322606 1.220842 48 1 0 5.194270 0.659035 -2.427349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550905 4.266662 6.300970 0.000000 5 N 4.998595 3.456609 6.051017 2.946067 0.000000 6 N 2.562269 5.329825 8.685255 3.058428 4.811620 7 N 5.874088 4.586321 6.346005 2.790430 1.350688 8 N 7.092976 4.625474 5.844542 4.736008 2.188384 9 N 9.346484 12.806276 15.673168 9.414328 11.067450 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370911 2.395155 3.813846 12 C 3.594515 2.912428 6.360878 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826810 14 C 3.952456 4.125686 6.394058 2.824503 4.996500 15 C 1.749860 4.155260 7.831395 2.985437 4.290557 16 C 5.230962 1.354241 3.594490 3.737268 3.325417 17 C 6.230565 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249438 9.941113 4.299886 5.628179 19 C 6.549095 2.338913 2.347544 4.868563 4.351302 20 C 7.389893 4.115561 2.358248 4.139527 4.563870 21 C 5.881059 3.497779 5.730318 4.168018 1.341225 22 C 1.713114 6.007159 10.138360 5.043651 5.803896 23 C 7.500755 3.595982 1.342097 4.996591 4.856927 24 C 3.976587 7.616402 11.075406 5.078022 6.588535 25 C 7.018640 5.110500 6.190461 3.988964 2.087108 26 C 4.704941 8.719792 12.390910 6.453338 7.740672 27 C 4.966001 8.017125 10.980122 4.775304 6.641495 28 C 6.079131 9.986809 13.477913 7.367163 8.758048 29 C 6.285008 9.377158 12.187262 5.945291 7.799681 30 C 6.760637 10.285021 13.388224 7.151849 8.786892 31 C 8.185519 11.670900 14.634949 8.375261 10.025251 32 H 2.798282 2.369322 6.085633 3.310277 4.053128 33 H 3.249194 3.881921 7.411714 2.562345 2.075271 34 H 3.285828 2.290109 6.385458 3.356103 2.058563 35 H 4.398227 4.970759 6.939419 2.527163 5.177893 36 H 4.823022 3.939045 5.460978 3.117139 5.120727 37 H 3.893254 4.648713 7.089292 3.851014 5.910969 38 H 5.148874 4.564784 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841812 40 H 6.966788 2.577772 2.610933 5.841306 5.038791 41 H 8.342803 5.199921 2.600402 4.761934 5.377898 42 H 5.774135 3.070997 5.747818 4.832162 2.128912 43 H 2.450279 6.817138 11.100254 6.077177 6.606746 44 H 7.961953 6.111750 6.626661 4.581874 3.128245 45 H 4.438191 8.708944 12.648101 6.961379 8.002165 46 H 4.890284 7.381036 10.042016 3.835311 5.959637 47 H 6.784024 10.855430 14.481048 8.411782 9.678729 48 H 7.108607 9.844161 12.288028 6.099587 8.094153 6 7 8 9 10 6 N 0.000000 7 N 5.112149 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686468 12.799457 0.000000 10 C 3.187325 2.945738 4.381781 10.297823 0.000000 11 C 2.482803 4.439980 5.823813 10.022687 1.556649 12 C 3.560157 2.418866 3.596525 10.362091 1.549720 13 C 4.629037 3.311613 4.122966 11.725936 1.531752 14 C 3.005541 5.364509 6.864070 10.068920 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528490 16 C 5.498527 4.146865 4.286430 12.850315 2.570504 17 C 5.439021 3.599682 4.424618 12.080382 2.544383 18 C 1.375573 5.977266 7.784092 6.859462 4.378854 19 C 6.829907 5.038113 4.734660 14.139399 3.860908 20 C 6.781400 4.586028 4.859899 13.430812 3.839489 21 C 6.055167 2.199263 1.323437 12.334674 3.505952 22 C 2.314530 6.419678 7.936227 7.769215 4.751677 23 C 7.359309 5.197679 4.985605 14.379800 4.327127 24 C 2.448262 6.698660 8.664229 5.391958 5.478786 25 C 6.425587 1.323645 1.353425 11.809706 4.038823 26 C 3.733888 7.902023 9.787756 4.832195 6.777295 27 C 2.826346 6.475845 8.609884 4.833400 5.519618 28 C 4.869044 8.759628 10.727524 3.509554 7.870322 29 C 4.210436 7.492778 9.660595 3.510671 6.812389 30 C 5.062384 8.579448 10.672117 2.592225 7.888482 31 C 6.457101 9.711854 11.821813 1.163351 9.204199 32 H 3.327824 4.926441 5.930684 10.929116 2.141651 33 H 2.984697 2.715735 4.210109 9.390183 2.164436 34 H 4.006454 3.298482 3.917984 11.021356 2.202749 35 H 2.762025 5.289911 7.049380 9.265183 2.817257 36 H 4.038946 5.458574 6.746766 11.018851 2.762237 37 H 3.254819 6.374603 7.828952 10.142623 3.496949 38 H 3.747760 1.949211 4.037706 9.598334 1.929526 39 H 5.196233 3.508265 4.763620 11.353378 2.707016 40 H 7.574467 5.860609 5.259361 14.997471 4.724718 41 H 7.517732 5.178749 5.468262 13.819577 4.711136 42 H 6.390438 3.226984 2.153410 12.946187 3.905682 43 H 3.358199 7.254517 8.675268 7.739525 5.764978 44 H 7.139366 2.102542 2.149113 11.998429 4.873261 45 H 4.092920 8.328596 10.065724 5.636324 7.080237 46 H 2.449512 5.703890 7.891942 5.655193 4.724435 47 H 5.836262 9.723342 11.632865 3.489455 8.857168 48 H 4.844467 7.616550 9.834281 3.491472 7.135314 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556424 3.638533 1.395847 3.606763 4.887933 18 C 3.664611 4.391992 5.858031 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736305 4.795438 2.440053 4.672063 6.148685 21 C 4.801595 2.524180 3.399581 5.990569 5.395924 22 C 3.912920 4.496546 6.151307 4.781150 2.437350 23 C 5.072638 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511364 6.978102 5.317749 3.577390 25 C 5.569737 3.464775 4.004753 6.468804 6.134982 26 C 6.153050 6.667067 8.284596 6.581809 4.721997 27 C 5.197019 5.739600 6.963616 5.365340 4.113423 28 C 7.342567 7.790687 9.377595 7.654231 5.969709 29 C 6.558458 7.010395 8.228370 6.631808 5.498999 30 C 7.519752 7.943252 9.356028 7.678976 6.297372 31 C 8.893009 9.264955 10.649471 8.982351 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863489 4.219224 3.066962 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738430 3.884108 2.130351 3.602700 4.903391 40 H 5.164053 5.049724 3.426894 5.648167 6.477660 41 H 5.618511 5.708874 3.426470 5.373885 7.003766 42 H 4.965369 2.862825 3.707346 6.236403 5.560432 43 H 4.949913 5.357375 7.149928 5.830898 3.498429 44 H 6.419690 4.447501 4.797098 7.182652 6.979106 45 H 6.339435 6.859015 8.567874 6.881351 4.849449 46 H 4.541338 5.120948 6.101629 4.615340 3.704768 47 H 8.284754 8.705068 10.370769 8.626197 6.868520 48 H 7.023329 7.435339 8.466939 6.967806 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749818 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391880 8.094458 2.428196 0.000000 21 C 3.429745 4.095836 6.828474 4.139505 4.715412 22 C 6.643319 7.240936 1.373288 8.005496 8.520458 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875235 7.707175 1.467795 9.227311 9.083152 25 C 4.593761 4.088124 7.273497 5.190220 4.735634 26 C 9.101694 9.074454 2.508410 10.468750 10.447219 27 C 8.044971 7.455829 2.477827 9.343353 8.831464 28 C 10.286770 10.054023 3.777593 11.643889 11.437174 29 C 9.360558 8.614040 3.757829 10.638846 9.975592 30 C 10.406315 9.851858 4.267277 11.724800 11.227263 31 C 11.745564 11.060550 5.696124 13.047261 12.423226 32 H 2.754881 3.848761 4.315790 3.986366 4.821227 33 H 4.123028 4.469498 3.599301 5.447251 5.719866 34 H 2.911252 4.165829 4.695156 4.192876 5.161615 35 H 4.560456 3.809874 4.072295 5.582880 4.971219 36 H 3.376476 2.978591 5.339540 4.162216 3.832181 37 H 4.562155 4.610653 4.326330 5.529888 5.567508 38 H 3.982754 2.872308 4.854438 5.031121 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154406 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.336004 4.593905 7.095296 3.970997 5.093100 43 H 7.561440 8.276813 2.219176 8.915177 9.544869 44 H 5.474733 4.613434 7.991488 5.950043 5.147272 45 H 9.242329 9.483060 2.740982 10.614338 10.832015 46 H 7.264311 6.481471 2.664158 8.516882 7.845682 47 H 11.229208 11.091941 4.655976 12.595953 12.474313 48 H 9.686961 8.682649 4.627605 10.907013 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711896 8.830622 0.000000 24 C 7.843993 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229364 7.989386 0.000000 26 C 8.942866 3.031959 11.056215 1.403336 9.161432 27 C 7.959532 3.767475 9.665121 1.403399 7.748946 28 C 9.986180 4.413396 12.144655 2.424900 9.992327 29 C 9.112817 4.950850 10.887347 2.425464 8.709999 30 C 10.065795 5.213669 12.071544 2.799734 9.789871 31 C 11.299257 6.618848 13.330882 4.228608 10.873235 32 H 4.795754 4.234697 4.850844 5.688860 5.923274 33 H 3.249439 3.771212 6.102926 4.611355 3.889070 34 H 2.646911 4.481989 5.145500 5.960034 4.132204 35 H 6.301972 4.868509 5.727065 4.860591 6.450390 36 H 5.962373 5.803518 4.328067 6.373986 6.413527 37 H 6.875248 4.699519 5.950575 5.373749 7.496203 38 H 3.673778 5.579380 5.080087 5.528064 3.133727 39 H 4.563267 7.204545 3.375758 7.307364 4.117125 40 H 4.626105 8.524113 2.163803 9.959936 5.921004 41 H 5.528900 9.387552 2.146254 9.745200 5.216017 42 H 1.080780 6.910112 4.801644 8.229424 3.148696 43 H 7.575064 1.081149 9.802910 2.946119 8.440435 44 H 3.133947 8.478232 5.777513 8.570692 1.081153 45 H 9.127132 2.741352 11.320251 2.164144 9.570466 46 H 7.298190 4.026469 8.742687 2.147550 6.977952 47 H 10.871462 5.079609 13.145596 3.409910 10.937028 48 H 9.411535 5.892238 11.021966 3.410703 8.778478 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716857 4.881124 6.806501 6.118983 6.982069 34 H 7.005535 6.401265 8.222840 7.712957 8.537673 35 H 6.182631 4.658057 7.120294 5.838391 6.975642 36 H 7.659273 6.337912 8.712957 7.571482 8.677681 37 H 6.512117 5.578482 7.609186 6.822891 7.747794 38 H 6.868408 5.147555 7.712168 6.221509 7.433770 39 H 8.701836 6.876631 9.572261 7.940956 9.237194 40 H 11.144827 10.183098 12.369354 11.506576 12.538430 41 H 11.132195 9.361912 12.046650 10.424373 11.727800 42 H 9.263502 8.506276 10.389189 9.717866 10.598488 43 H 2.930091 4.310242 4.261863 5.311682 5.293929 44 H 9.745318 8.179760 10.467784 9.021901 10.139071 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295759 3.306841 0.000000 34 H 9.899849 2.580933 1.778833 0.000000 35 H 8.215299 3.061753 4.278842 4.722917 0.000000 36 H 9.952646 2.503040 4.740265 4.524235 1.775893 37 H 9.054288 2.485512 4.903848 4.855915 1.774415 38 H 8.597618 4.033056 2.560416 3.472966 3.480696 39 H 10.376851 4.299988 4.507261 4.624583 3.483939 40 H 13.887839 4.520671 6.126477 4.665774 6.465096 41 H 12.858148 5.798298 6.571791 6.165762 5.526665 42 H 11.880033 4.722946 3.644492 2.545670 6.708023 43 H 6.628307 5.173742 4.587996 5.247689 5.931135 44 H 11.127752 6.856604 4.778548 5.183767 7.046712 45 H 4.583596 6.844419 5.935922 7.032769 6.641454 46 H 4.599187 5.558221 4.377729 5.886544 3.815897 47 H 2.672600 8.958690 7.704853 9.070996 8.136023 48 H 2.673289 8.038523 6.602064 8.237494 6.064643 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115731 4.659059 2.402310 0.000000 40 H 4.978538 6.192728 6.007490 4.954014 0.000000 41 H 4.495364 6.265506 4.738742 2.502602 4.302423 42 H 6.196427 7.013976 4.498292 5.230513 4.220476 43 H 6.849893 5.676919 6.556547 8.259593 9.368174 44 H 7.089123 8.242359 3.652966 4.475311 6.711783 45 H 7.968156 6.712038 7.407131 9.221834 11.202932 46 H 5.510569 4.979383 4.222101 5.847601 9.407376 47 H 9.698074 8.517404 8.749447 10.635288 13.285134 48 H 7.819040 7.243667 6.302722 7.904244 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430402 7.574254 0.000000 44 H 5.422340 4.165623 9.274281 0.000000 45 H 11.588952 9.326893 2.285503 10.236681 0.000000 46 H 8.331788 7.907926 4.774908 7.380393 4.298010 47 H 13.104230 11.229847 4.720161 11.421559 2.460729 48 H 10.349792 10.106282 6.331249 8.969477 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570032454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027065805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000851 -0.000001169 -0.000001030 2 9 0.000000654 -0.000000857 0.000000815 3 9 -0.000000309 0.000000939 0.000002013 4 8 -0.000000362 0.000000623 0.000000629 5 7 0.000000780 -0.000000485 0.000001855 6 7 0.000000074 -0.000000048 -0.000001125 7 7 -0.000000228 0.000000372 0.000002288 8 7 0.000000402 -0.000000105 0.000003292 9 7 -0.000000479 0.000000725 -0.000002488 10 6 0.000000017 0.000000181 0.000000203 11 6 0.000000072 -0.000000276 -0.000000439 12 6 0.000000286 -0.000000604 0.000001002 13 6 -0.000000141 0.000000243 0.000001007 14 6 -0.000000346 0.000000542 -0.000001052 15 6 0.000000229 -0.000000703 -0.000000911 16 6 0.000000069 -0.000000142 0.000000808 17 6 -0.000000656 0.000000968 0.000001026 18 6 0.000000469 -0.000000578 -0.000001364 19 6 0.000000177 0.000000009 0.000001441 20 6 -0.000000623 0.000001255 0.000001456 21 6 0.000000186 -0.000000582 0.000002200 22 6 0.000000809 -0.000001462 -0.000001593 23 6 -0.000000745 0.000000659 0.000001519 24 6 0.000000102 -0.000000323 -0.000001620 25 6 -0.000000073 0.000000143 0.000002558 26 6 0.000000331 -0.000000776 -0.000002079 27 6 -0.000000173 0.000000285 -0.000001391 28 6 0.000000329 -0.000000474 -0.000002322 29 6 -0.000000545 0.000000594 -0.000001676 30 6 -0.000000227 0.000000192 -0.000002038 31 6 -0.000000544 0.000000384 -0.000002213 32 1 0.000000316 -0.000000511 -0.000000514 33 1 0.000000469 -0.000000674 0.000000660 34 1 0.000000779 -0.000000976 0.000000885 35 1 -0.000000615 0.000000834 -0.000001060 36 1 -0.000000512 0.000000729 -0.000000747 37 1 -0.000000273 0.000000298 -0.000001642 38 1 -0.000000454 0.000000638 0.000000963 39 1 -0.000000886 0.000001375 0.000000952 40 1 0.000000264 -0.000000357 0.000001418 41 1 -0.000001079 0.000001745 0.000001669 42 1 0.000000892 -0.000001161 0.000002398 43 1 0.000001062 -0.000001822 -0.000001649 44 1 -0.000000295 0.000000683 0.000003303 45 1 0.000000795 -0.000001271 -0.000002297 46 1 -0.000000471 0.000000633 -0.000001045 47 1 0.000000414 -0.000000811 -0.000002659 48 1 -0.000000793 0.000001115 -0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000049 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 7.87D-11 DEPred=-1.91D-11 R=-4.13D+00 Trust test=-4.13D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.79534882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 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-0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.678175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645120 2.625603 2 9 0 -3.560385 -0.997032 1.758461 3 9 0 -6.956533 -0.901359 -1.468955 4 8 0 -0.770051 0.266347 -1.211775 5 7 0 -2.127426 1.985369 0.758454 6 7 0 1.553467 -1.072884 0.258502 7 7 0 -1.847166 2.694294 -0.356552 8 7 0 -3.715151 3.485886 0.629603 9 7 0 8.604811 0.948064 -1.738072 10 6 0 -1.495740 -0.219737 -0.106949 11 6 0 -0.874989 -1.587780 0.300826 12 6 0 -1.371156 0.792303 1.060050 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540049 -0.894128 15 6 0 0.486437 -1.413591 0.912336 16 6 0 -3.933701 -0.792080 0.472926 17 6 0 -3.419116 -0.217993 -1.772635 18 6 0 2.652044 -0.969270 1.079840 19 6 0 -5.274919 -0.960555 0.168003 20 6 0 -4.754756 -0.376485 -2.130786 21 6 0 -3.248293 2.459361 1.322260 22 6 0 2.407036 -1.242417 2.403199 23 6 0 -5.662745 -0.745293 -1.148048 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827868 3.582711 -0.387803 26 6 0 5.135989 -0.650096 1.222210 27 6 0 3.975511 -0.100892 -0.826461 28 6 0 6.337637 -0.258579 0.653769 29 6 0 5.172021 0.291808 -1.406258 30 6 0 6.360804 0.216219 -0.666405 31 6 0 7.597647 0.619447 -1.257429 32 1 0 -1.535683 -2.012693 1.063683 33 1 0 -0.318990 1.059886 1.182472 34 1 0 -1.749383 0.384423 1.996089 35 1 0 -0.130765 -2.138333 -1.653807 36 1 0 -1.793452 -2.675378 -1.336236 37 1 0 -0.427945 -3.516432 -0.576274 38 1 0 -0.979133 1.217334 -1.286361 39 1 0 -2.686993 0.064220 -2.521121 40 1 0 -5.989052 -1.246866 0.931373 41 1 0 -5.092923 -0.218755 -3.149165 42 1 0 -3.672781 2.036697 2.221843 43 1 0 3.089896 -1.218564 3.241063 44 1 0 -2.894444 4.325754 -1.170328 45 1 0 5.135242 -1.030708 2.238696 46 1 0 3.048590 -0.045186 -1.387254 47 1 0 7.260728 -0.322533 1.220866 48 1 0 5.194297 0.658911 -2.427397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550889 4.266661 6.300971 0.000000 5 N 4.998572 3.456603 6.051018 2.946067 0.000000 6 N 2.562269 5.329833 8.685254 3.058429 4.811636 7 N 5.874065 4.586315 6.346006 2.790432 1.350688 8 N 7.092955 4.625455 5.844521 4.736003 2.188384 9 N 9.346486 12.806293 15.673168 9.414338 11.067500 10 C 3.817421 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594493 2.912426 6.360880 2.408142 1.444407 13 C 4.996165 2.372487 4.137592 2.423249 2.826809 14 C 3.952465 4.125685 6.394049 2.824505 4.996500 15 C 1.749860 4.155264 7.831394 2.985431 4.290558 16 C 5.230959 1.354241 3.594490 3.737268 3.325414 17 C 6.230558 3.618770 3.615595 2.750762 3.595786 18 C 2.537308 6.249446 9.941112 4.299881 5.628189 19 C 6.549094 2.338913 2.347543 4.868564 4.351300 20 C 7.389887 4.115561 2.358248 4.139528 4.563872 21 C 5.881038 3.497760 5.730302 4.168013 1.341226 22 C 1.713114 6.007164 10.138359 5.043639 5.803890 23 C 7.500753 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616413 11.075405 5.078022 6.588557 25 C 7.018619 5.110487 6.190448 3.988961 2.087109 26 C 4.704941 8.719797 12.390908 6.453329 7.740669 27 C 4.966003 8.017146 10.980124 4.775321 6.641558 28 C 6.079132 9.986816 13.477911 7.367159 8.758057 29 C 6.285011 9.377179 12.187264 5.945309 7.799748 30 C 6.760639 10.285035 13.388224 7.151855 8.786932 31 C 8.185521 11.670916 14.634950 8.375269 10.025297 32 H 2.798285 2.369325 6.085633 3.310276 4.053126 33 H 3.249170 3.881921 7.411715 2.562339 2.075271 34 H 3.285806 2.290112 6.385466 3.356103 2.058564 35 H 4.398234 4.970758 6.939407 2.527165 5.177894 36 H 4.823030 3.939042 5.460968 3.117144 5.120726 37 H 3.893271 4.648714 7.089283 3.851014 5.910969 38 H 5.148858 4.564781 6.344408 0.976553 2.467737 39 H 6.424223 4.494874 4.502040 2.330217 3.841816 40 H 6.966790 2.577773 2.610933 5.841307 5.038789 41 H 8.342797 5.199921 2.600403 4.761935 5.377901 42 H 5.774115 3.070972 5.747799 4.832155 2.128911 43 H 2.450278 6.817142 11.100253 6.077164 6.606738 44 H 7.961932 6.111737 6.626647 4.581872 3.128245 45 H 4.438191 8.708943 12.648099 6.961363 8.002136 46 H 4.890286 7.381062 10.042021 3.835343 5.959728 47 H 6.784024 10.855434 14.481045 8.411773 9.678722 48 H 7.108609 9.844187 12.288032 6.099614 8.094243 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976994 2.255768 0.000000 9 N 7.602104 10.686521 12.799527 0.000000 10 C 3.187331 2.945739 4.381773 10.297837 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560171 2.418867 3.596525 10.362126 1.549720 13 C 4.629039 3.311613 4.122950 11.725945 1.531752 14 C 3.005534 5.364512 6.864059 10.068901 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146862 4.286410 12.850327 2.570504 17 C 5.439020 3.599685 4.424602 12.080385 2.544383 18 C 1.375573 5.977275 7.784106 6.859462 4.378856 19 C 6.829910 5.038112 4.734637 14.139408 3.860907 20 C 6.781398 4.586030 4.859880 13.430811 3.839489 21 C 6.055183 2.199263 1.323437 12.334736 3.505944 22 C 2.314529 6.419670 7.936226 7.769218 4.751671 23 C 7.359309 5.197680 4.985584 14.379804 4.327128 24 C 2.448262 6.698682 8.664259 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809772 4.038818 26 C 3.733892 7.902018 9.787759 4.832195 6.777293 27 C 2.826342 6.475913 8.609959 4.833400 5.519638 28 C 4.869046 8.759635 10.727542 3.509554 7.870324 29 C 4.210433 7.492851 9.660678 3.510672 6.812409 30 C 5.062384 8.579490 10.672171 2.592225 7.888494 31 C 6.457100 9.711903 11.821877 1.163351 9.204212 32 H 3.327824 4.926441 5.930673 10.929114 2.141651 33 H 2.984715 2.715733 4.210113 9.390224 2.164435 34 H 4.006466 3.298482 3.917985 11.021387 2.202751 35 H 2.762019 5.289914 7.049371 9.265163 2.817257 36 H 4.038941 5.458576 6.746750 11.018833 2.762237 37 H 3.254808 6.374604 7.828941 10.142593 3.496949 38 H 3.747768 1.949215 4.037703 9.598361 1.929525 39 H 5.196231 3.508271 4.763609 11.353378 2.707017 40 H 7.574471 5.860607 5.259338 14.997482 4.724718 41 H 7.517728 5.178753 5.468245 13.819572 4.711136 42 H 6.390452 3.226984 2.153410 12.946247 3.905672 43 H 3.358199 7.254507 8.675267 7.739531 5.764972 44 H 7.139381 2.102542 2.149113 11.998499 4.873257 45 H 4.092927 8.328563 10.065697 5.636322 7.080229 46 H 2.449504 5.703992 7.892045 5.655194 4.724466 47 H 5.836265 9.723334 11.632866 3.489454 8.857165 48 H 4.844462 7.616652 9.834394 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485195 17 C 3.556422 3.638535 1.395847 3.606757 4.887930 18 C 3.664612 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736303 4.795441 2.440053 4.672055 6.148682 21 C 4.801588 2.524179 3.399567 5.990559 5.395925 22 C 3.912919 4.496540 6.151304 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519528 24 C 4.923101 5.511382 6.978106 5.317741 3.577391 25 C 5.569733 3.464775 4.004742 6.468798 6.134982 26 C 6.153053 6.667064 8.284594 6.581817 4.722000 27 C 5.197015 5.739649 6.963628 5.365309 4.113421 28 C 7.342569 7.790693 9.377595 7.654232 5.969711 29 C 6.558454 7.010445 8.228383 6.631777 5.498997 30 C 7.519751 7.943282 9.356035 7.678961 6.297372 31 C 8.893007 9.264988 10.649479 8.982333 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863494 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164053 5.049726 3.426894 5.648162 6.477662 41 H 5.618509 5.708877 3.426470 5.373876 7.003762 42 H 4.965358 2.862824 3.707329 6.236388 5.560431 43 H 4.949912 5.357368 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797088 7.182646 6.979106 45 H 6.339443 6.858993 8.567868 6.881375 4.849455 46 H 4.541330 5.121019 6.101648 4.615289 3.704764 47 H 8.284757 8.705063 10.370766 8.626206 6.868523 48 H 7.023322 7.435405 8.466957 6.967762 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429726 4.095825 6.828488 4.139487 4.715398 22 C 6.643321 7.240931 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227316 9.083149 25 C 4.593748 4.088115 7.273509 5.190207 4.735623 26 C 9.101696 9.074449 2.508411 10.468751 10.447215 27 C 8.044985 7.455834 2.477827 9.343363 8.831466 28 C 10.286774 10.054019 3.777594 11.643891 11.437169 29 C 9.360573 8.614045 3.757830 10.638857 9.975594 30 C 10.406324 9.851858 4.267277 11.724806 11.227261 31 C 11.745575 11.060552 5.696125 13.047269 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599312 5.447252 5.719866 34 H 2.911259 4.165836 4.695163 4.192883 5.161622 35 H 4.560451 3.809865 4.072292 5.582873 4.971208 36 H 3.376470 2.978585 5.339537 4.162207 3.832172 37 H 4.562153 4.610648 4.326324 5.529883 5.567501 38 H 3.982752 2.872306 4.854440 5.031118 4.184333 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335981 4.593890 7.095310 3.970973 5.093084 43 H 7.561441 8.276807 2.219177 8.915178 9.544864 44 H 5.474720 4.613425 7.991499 5.950030 5.147261 45 H 9.242327 9.483054 2.740984 10.614336 10.832010 46 H 7.264331 6.481481 2.664157 8.516896 7.845687 47 H 11.229208 11.091935 4.655977 12.595953 12.474307 48 H 9.686981 8.682658 4.627605 10.907028 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844021 2.536932 9.742248 0.000000 25 C 2.088776 7.646945 5.229352 7.989413 0.000000 26 C 8.942870 3.031957 11.056214 1.403336 9.161431 27 C 7.959601 3.767479 9.665126 1.403399 7.749020 28 C 9.986197 4.413396 12.144654 2.424900 9.992340 29 C 9.112891 4.950854 10.887352 2.425464 8.710081 30 C 10.065844 5.213672 12.071546 2.799734 9.789922 31 C 11.299314 6.618850 13.330885 4.228608 10.873295 32 H 4.795744 4.234698 4.850845 5.688860 5.923268 33 H 3.249444 3.771206 6.102927 4.611377 3.889071 34 H 2.646912 4.481983 5.145509 5.960049 4.132204 35 H 6.301964 4.868511 5.727055 4.860583 6.450385 36 H 5.962358 5.803520 4.328057 6.373980 6.413518 37 H 6.875238 4.699524 5.950569 5.373735 7.496197 38 H 3.673775 5.579371 5.080085 5.528074 3.133725 39 H 4.563260 7.204538 3.375758 7.307360 4.117119 40 H 4.626086 8.524118 2.163803 9.959942 5.920990 41 H 5.528888 9.387546 2.146254 9.745195 5.216008 42 H 1.080780 6.910113 4.801624 8.229451 3.148697 43 H 7.575063 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478226 5.777500 8.570719 1.081153 45 H 9.127107 2.741348 11.320248 2.164144 9.570436 46 H 7.298284 4.026474 8.742696 2.147549 6.978058 47 H 10.871464 5.079608 13.145594 3.409910 10.937024 48 H 9.411635 5.892243 11.021973 3.410703 8.778592 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716854 4.881185 6.806509 6.119042 6.982104 34 H 7.005531 6.401307 8.222844 7.713001 8.537699 35 H 6.182640 4.658022 7.120296 5.838357 6.975626 36 H 7.659280 6.337884 8.712958 7.571454 8.677666 37 H 6.512127 5.578435 7.609186 6.822843 7.747769 38 H 6.868402 5.147595 7.712169 6.221549 7.433792 39 H 8.701829 6.876634 9.572256 7.940959 9.237192 40 H 11.144831 10.183111 12.369358 11.506589 12.538439 41 H 11.132189 9.361909 12.046643 10.424370 11.727795 42 H 9.263507 8.506340 10.389207 9.717936 10.598535 43 H 2.930088 4.310250 4.261863 5.311691 5.293935 44 H 9.745316 8.179837 10.467796 9.021987 10.139124 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295797 3.306841 0.000000 34 H 9.899878 2.580933 1.778833 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524236 1.775893 37 H 9.054259 2.485513 4.903850 4.855916 1.774415 38 H 8.597643 4.033055 2.560414 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624590 3.483931 40 H 13.887849 4.520673 6.126479 4.665781 6.465090 41 H 12.858142 5.798298 6.571791 6.165770 5.526652 42 H 11.880087 4.722932 3.644498 2.545670 6.708011 43 H 6.628313 5.173743 4.587988 5.247681 5.931137 44 H 11.127815 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935894 7.032746 6.641479 46 H 4.599187 5.558214 4.377816 5.886605 3.815837 47 H 2.672599 8.958694 7.704848 9.070990 8.136034 48 H 2.673289 8.038516 6.602142 8.237552 6.064594 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115729 4.659055 2.402309 0.000000 40 H 4.978529 6.192724 6.007488 4.954014 0.000000 41 H 4.495356 6.265497 4.738740 2.502601 4.302423 42 H 6.196407 7.013962 4.498288 5.230503 4.220452 43 H 6.849895 5.676924 6.556536 8.259585 9.368178 44 H 7.089116 8.242354 3.652965 4.475305 6.711769 45 H 7.968178 6.712073 7.407112 9.221826 11.202933 46 H 5.510524 4.979310 4.222166 5.847609 9.407392 47 H 9.698083 8.517417 8.749439 10.635280 13.285136 48 H 7.818999 7.243601 6.302780 7.904251 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995965 0.000000 43 H 10.430396 7.574255 0.000000 44 H 5.422330 4.165623 9.274274 0.000000 45 H 11.588946 9.326871 2.285490 10.236649 0.000000 46 H 8.331788 7.908011 4.774918 7.380503 4.298010 47 H 13.104222 11.229850 4.720159 11.421554 2.460728 48 H 10.349790 10.106374 6.331259 8.969598 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571633574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028666189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3189 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1441 407. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000887 -0.000001641 -0.000001160 2 9 0.000000561 -0.000000844 0.000000697 3 9 -0.000000601 0.000000903 0.000001946 4 8 -0.000000468 0.000000638 0.000000270 5 7 0.000000227 -0.000000214 0.000001406 6 7 0.000000132 -0.000000312 -0.000000986 7 7 -0.000000146 0.000000096 0.000002105 8 7 0.000000124 -0.000000092 0.000002889 9 7 -0.000000547 0.000000700 -0.000002473 10 6 0.000000027 0.000000028 0.000000637 11 6 0.000000134 -0.000000048 -0.000000542 12 6 0.000000419 -0.000000382 0.000000862 13 6 -0.000000036 0.000000357 0.000000675 14 6 -0.000000357 0.000000402 -0.000000989 15 6 0.000000301 -0.000000309 -0.000000838 16 6 0.000000139 -0.000000242 0.000001261 17 6 -0.000000697 0.000001017 0.000000981 18 6 0.000000295 -0.000000700 -0.000001410 19 6 -0.000000142 0.000000042 0.000001174 20 6 -0.000000892 0.000001138 0.000001572 21 6 0.000000832 -0.000000809 0.000002702 22 6 0.000000852 -0.000001154 -0.000001445 23 6 -0.000000091 0.000000794 0.000001575 24 6 0.000000142 -0.000000421 -0.000001657 25 6 0.000000193 0.000000139 0.000003073 26 6 0.000000514 -0.000000759 -0.000002146 27 6 -0.000000320 0.000000365 -0.000001395 28 6 0.000000186 -0.000000502 -0.000002400 29 6 -0.000000346 0.000000607 -0.000001508 30 6 -0.000000094 0.000000202 -0.000002090 31 6 -0.000000619 0.000000419 -0.000002186 32 1 0.000000324 -0.000000558 -0.000000472 33 1 0.000000397 -0.000000607 0.000000705 34 1 0.000000640 -0.000001064 0.000000807 35 1 -0.000000601 0.000000873 -0.000001043 36 1 -0.000000543 0.000000719 -0.000000762 37 1 -0.000000273 0.000000295 -0.000001674 38 1 -0.000000378 0.000000711 0.000001019 39 1 -0.000000811 0.000001355 0.000001018 40 1 0.000000347 -0.000000358 0.000001478 41 1 -0.000001060 0.000001744 0.000001704 42 1 0.000000713 -0.000001063 0.000002441 43 1 0.000001124 -0.000001740 -0.000001689 44 1 -0.000000319 0.000000656 0.000003282 45 1 0.000000739 -0.000001345 -0.000002268 46 1 -0.000000461 0.000000660 -0.000001056 47 1 0.000000391 -0.000000845 -0.000002667 48 1 -0.000000841 0.000001154 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000062 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= -1.36D-11 DEPred=-1.68D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.19463998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12279 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14114 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10946 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00001 0.00001 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84975 -0.00000 0.00000 0.00001 0.00001 -2.84974 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34566 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00001 0.00001 -1.01380 D11 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D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00001 -0.00001 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01094 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.354633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645166 2.625602 2 9 0 -3.560377 -0.997013 1.758475 3 9 0 -6.956549 -0.901346 -1.468914 4 8 0 -0.770055 0.266301 -1.211803 5 7 0 -2.127396 1.985370 0.758408 6 7 0 1.553459 -1.072895 0.258507 7 7 0 -1.847134 2.694271 -0.356613 8 7 0 -3.715085 3.485925 0.629556 9 7 0 8.604781 0.948161 -1.738036 10 6 0 -1.495738 -0.219758 -0.106961 11 6 0 -0.874996 -1.587799 0.300833 12 6 0 -1.371139 0.792300 1.060020 13 6 0 -2.971511 -0.418708 -0.465822 14 6 0 -0.802838 -2.540086 -0.894108 15 6 0 0.486431 -1.413611 0.912341 16 6 0 -3.933701 -0.792073 0.472941 17 6 0 -3.419128 -0.218020 -1.772632 18 6 0 2.652037 -0.969288 1.079842 19 6 0 -5.274923 -0.960538 0.168030 20 6 0 -4.754773 -0.376504 -2.130770 21 6 0 -3.248240 2.459400 1.322225 22 6 0 2.407036 -1.242451 2.403199 23 6 0 -5.662757 -0.745289 -1.148020 24 6 0 3.938448 -0.572861 0.494681 25 6 0 -2.827814 3.582711 -0.387863 26 6 0 5.135992 -0.650181 1.222185 27 6 0 3.975482 -0.100787 -0.826418 28 6 0 6.337635 -0.258640 0.653752 29 6 0 5.171988 0.291938 -1.406206 30 6 0 6.360784 0.216267 -0.666384 31 6 0 7.597622 0.619522 -1.257399 32 1 0 -1.535692 -2.012698 1.063696 33 1 0 -0.318971 1.059872 1.182438 34 1 0 -1.749372 0.384437 1.996064 35 1 0 -0.130776 -2.138386 -1.653792 36 1 0 -1.793467 -2.675413 -1.336214 37 1 0 -0.427968 -3.516467 -0.576240 38 1 0 -0.979124 1.217291 -1.286399 39 1 0 -2.687008 0.064176 -2.521127 40 1 0 -5.989051 -1.246833 0.931410 41 1 0 -5.092947 -0.218783 -3.149148 42 1 0 -3.672726 2.036763 2.221822 43 1 0 3.089899 -1.218597 3.241060 44 1 0 -2.894385 4.325742 -1.170400 45 1 0 5.135256 -1.030883 2.238638 46 1 0 3.048550 -0.045018 -1.387189 47 1 0 7.260737 -0.322660 1.220824 48 1 0 5.194250 0.659124 -2.427315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550914 4.266663 6.300970 0.000000 5 N 4.998608 3.456614 6.051018 2.946066 0.000000 6 N 2.562269 5.329820 8.685255 3.058427 4.811609 7 N 5.874100 4.586325 6.346006 2.790428 1.350688 8 N 7.092988 4.625487 5.844555 4.736009 2.188384 9 N 9.346482 12.806263 15.673166 9.414319 11.067415 10 C 3.817439 2.889068 5.669210 1.408384 2.451621 11 C 2.840908 3.112077 6.370912 2.395155 3.813846 12 C 3.594526 2.912429 6.360877 2.408144 1.444407 13 C 4.996175 2.372488 4.137592 2.423248 2.826812 14 C 3.952450 4.125687 6.394062 2.824502 4.996500 15 C 1.749860 4.155257 7.831395 2.985440 4.290556 16 C 5.230963 1.354241 3.594490 3.737268 3.325420 17 C 6.230569 3.618770 3.615596 2.750760 3.595784 18 C 2.537307 6.249432 9.941112 4.299888 5.628171 19 C 6.549095 2.338913 2.347543 4.868563 4.351304 20 C 7.389895 4.115561 2.358248 4.139526 4.563870 21 C 5.881071 3.497791 5.730326 4.168019 1.341225 22 C 1.713114 6.007156 10.138360 5.043657 5.803898 23 C 7.500756 3.595982 1.342097 4.996591 4.856928 24 C 3.976586 7.616394 11.075405 5.078020 6.588518 25 C 7.018652 5.110508 6.190468 3.988963 2.087108 26 C 4.704941 8.719790 12.390910 6.453342 7.740673 27 C 4.966000 8.017111 10.980119 4.775290 6.641449 28 C 6.079131 9.986804 13.477913 7.367165 8.758042 29 C 6.285007 9.377143 12.187259 5.945278 7.799633 30 C 6.760636 10.285010 13.388222 7.151843 8.786863 31 C 8.185517 11.670888 14.634947 8.375253 10.025218 32 H 2.798281 2.369321 6.085631 3.310277 4.053130 33 H 3.249206 3.881921 7.411714 2.562347 2.075272 34 H 3.285841 2.290108 6.385453 3.356104 2.058563 35 H 4.398222 4.970761 6.939426 2.527162 5.177892 36 H 4.823018 3.939048 5.460984 3.117135 5.120728 37 H 3.893245 4.648713 7.089295 3.851013 5.910970 38 H 5.148884 4.564786 6.344411 0.976553 2.467734 39 H 6.424237 4.494874 4.502041 2.330212 3.841809 40 H 6.966787 2.577771 2.610933 5.841306 5.038794 41 H 8.342806 5.199921 2.600402 4.761933 5.377897 42 H 5.774147 3.071012 5.747827 4.832165 2.128912 43 H 2.450280 6.817135 11.100254 6.077183 6.606749 44 H 7.961965 6.111758 6.626669 4.581873 3.128244 45 H 4.438191 8.708946 12.648102 6.961388 8.002186 46 H 4.890282 7.381017 10.042012 3.835287 5.959571 47 H 6.784024 10.855428 14.481049 8.411787 9.678733 48 H 7.108605 9.844142 12.288024 6.099567 8.094088 6 7 8 9 10 6 N 0.000000 7 N 5.112137 0.000000 8 N 6.976967 2.255768 0.000000 9 N 7.602105 10.686429 12.799408 0.000000 10 C 3.187321 2.945737 4.381785 10.297812 0.000000 11 C 2.482803 4.439979 5.823817 10.022687 1.556649 12 C 3.560147 2.418866 3.596526 10.362066 1.549719 13 C 4.629035 3.311614 4.122974 11.725928 1.531753 14 C 3.005546 5.364507 6.864076 10.068932 2.546298 15 C 1.296971 4.891878 6.460508 8.860591 2.528490 16 C 5.498524 4.146868 4.286442 12.850306 2.570504 17 C 5.439021 3.599681 4.424625 12.080379 2.544383 18 C 1.375573 5.977258 7.784082 6.859461 4.378852 19 C 6.829905 5.038116 4.734674 14.139392 3.860908 20 C 6.781400 4.586028 4.859908 13.430810 3.839489 21 C 6.055156 2.199263 1.323437 12.334632 3.505955 22 C 2.314530 6.419681 7.936227 7.769213 4.751679 23 C 7.359308 5.197680 4.985617 14.379797 4.327128 24 C 2.448262 6.698643 8.664209 5.391957 5.478781 25 C 6.425575 1.323645 1.353425 11.809660 4.038824 26 C 3.733886 7.902026 9.787755 4.832195 6.777296 27 C 2.826349 6.475795 8.609831 4.833400 5.519604 28 C 4.869043 8.759622 10.727513 3.509554 7.870320 29 C 4.210439 7.492725 9.660536 3.510671 6.812375 30 C 5.062385 8.579417 10.672079 2.592225 7.888474 31 C 6.457101 9.711818 11.821768 1.163351 9.204189 32 H 3.327824 4.926441 5.930690 10.929117 2.141651 33 H 2.984683 2.715736 4.210108 9.390154 2.164437 34 H 4.006447 3.298481 3.917984 11.021333 2.202748 35 H 2.762029 5.289908 7.049384 9.265195 2.817258 36 H 4.038949 5.458572 6.746774 11.018862 2.762236 37 H 3.254827 6.374601 7.828958 10.142644 3.496949 38 H 3.747754 1.949208 4.037706 9.598315 1.929526 39 H 5.196234 3.508262 4.763624 11.353376 2.707016 40 H 7.574465 5.860612 5.259376 14.997463 4.724718 41 H 7.517734 5.178748 5.468269 13.819579 4.711137 42 H 6.390429 3.226985 2.153410 12.946147 3.905687 43 H 3.358199 7.254522 8.675269 7.739520 5.764980 44 H 7.139354 2.102542 2.149113 11.998379 4.873262 45 H 4.092915 8.328618 10.065745 5.636325 7.080243 46 H 2.449519 5.703816 7.891868 5.655193 4.724413 47 H 5.836259 9.723348 11.632866 3.489455 8.857170 48 H 4.844470 7.616477 9.834201 3.491471 7.135294 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521095 0.000000 14 C 1.529686 3.904660 3.063790 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837535 4.485192 17 C 3.556425 3.638532 1.395847 3.606767 4.887935 18 C 3.664611 4.391985 5.858029 4.277856 2.217054 19 C 4.446397 4.371225 2.449705 4.860314 5.826875 20 C 4.736306 4.795437 2.440053 4.672067 6.148686 21 C 4.801599 2.524180 3.399588 5.990574 5.395924 22 C 3.912920 4.496548 6.151308 4.781148 2.437350 23 C 5.072638 5.065334 2.795507 5.186963 6.519529 24 C 4.923101 5.511351 6.978099 5.317754 3.577390 25 C 5.569738 3.464775 4.004758 6.468806 6.134981 26 C 6.153047 6.667069 8.284597 6.581803 4.721995 27 C 5.197022 5.739565 6.963606 5.365361 4.113425 28 C 7.342565 7.790683 9.377594 7.654229 5.969708 29 C 6.558461 7.010360 8.228360 6.631829 5.499000 30 C 7.519753 7.943231 9.356022 7.678986 6.297372 31 C 8.893009 9.264932 10.649464 8.982362 7.707816 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845444 1.092538 3.455276 4.184001 2.615290 34 H 2.743731 1.088849 2.863486 4.219225 3.066962 35 H 2.162769 4.182367 3.526802 1.090940 2.737020 36 H 2.169428 4.236193 2.690369 1.093214 3.441813 37 H 2.165376 4.704508 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705447 3.781910 3.728800 39 H 3.738431 3.884106 2.130351 3.602702 4.903394 40 H 5.164053 5.049724 3.426894 5.648170 6.477658 41 H 5.618513 5.708873 3.426470 5.373889 7.003768 42 H 4.965374 2.862826 3.707354 6.236411 5.560433 43 H 4.949913 5.357378 7.149929 5.830896 3.498430 44 H 6.419691 4.447501 4.797102 7.182653 6.979105 45 H 6.339430 6.859031 8.567877 6.881333 4.849445 46 H 4.541344 5.120897 6.101614 4.615375 3.704772 47 H 8.284751 8.705072 10.370770 8.626190 6.868518 48 H 7.023333 7.435293 8.466925 6.967836 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616017 6.749819 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094459 2.428196 0.000000 21 C 3.429755 4.095841 6.828464 4.139516 4.715418 22 C 6.643318 7.240939 1.373287 8.005494 8.520460 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875231 7.707175 1.467794 9.227307 9.083152 25 C 4.593768 4.088128 7.273488 5.190229 4.735639 26 C 9.101693 9.074456 2.508410 10.468749 10.447221 27 C 8.044960 7.455824 2.477827 9.343344 8.831461 28 C 10.286768 10.054025 3.777593 11.643887 11.437175 29 C 9.360547 8.614035 3.757829 10.638838 9.975590 30 C 10.406307 9.851856 4.267276 11.724794 11.227262 31 C 11.745556 11.060548 5.696123 13.047254 12.423224 32 H 2.754879 3.848760 4.315790 3.986364 4.821226 33 H 4.123028 4.469499 3.599292 5.447251 5.719866 34 H 2.911249 4.165826 4.695151 4.192872 5.161611 35 H 4.560459 3.809880 4.072296 5.582885 4.971226 36 H 3.376480 2.978593 5.339541 4.162221 3.832185 37 H 4.562156 4.610656 4.326334 5.529890 5.567511 38 H 3.982756 2.872309 4.854436 5.031122 4.184336 39 H 3.354378 1.084380 6.522302 3.870260 2.149938 40 H 2.154406 3.869730 8.646819 1.083833 3.414361 41 H 3.846043 2.167134 8.856206 3.403966 1.084588 42 H 3.336016 4.593911 7.095287 3.971009 5.093107 43 H 7.561439 8.276816 2.219176 8.915175 9.544871 44 H 5.474740 4.613438 7.991479 5.950052 5.147278 45 H 9.242331 9.483064 2.740981 10.614339 10.832018 46 H 7.264296 6.481462 2.664158 8.516871 7.845677 47 H 11.229207 11.091944 4.655976 12.595952 12.474315 48 H 9.686947 8.682642 4.627605 10.907003 10.007174 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711904 8.830622 0.000000 24 C 7.843974 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229372 7.989366 0.000000 26 C 8.942866 3.031960 11.056215 1.403335 9.161432 27 C 7.959484 3.767472 9.665116 1.403399 7.748892 28 C 9.986171 4.413396 12.144655 2.424899 9.992317 29 C 9.112764 4.950847 10.887342 2.425463 8.709940 30 C 10.065762 5.213667 12.071542 2.799733 9.789835 31 C 11.299218 6.618845 13.330879 4.228607 10.873192 32 H 4.795760 4.234696 4.850843 5.688860 5.923277 33 H 3.249437 3.771214 6.102925 4.611339 3.889070 34 H 2.646911 4.481992 5.145496 5.960023 4.132203 35 H 6.301975 4.868508 5.727071 4.860596 6.450391 36 H 5.962380 5.803517 4.328072 6.373990 6.413530 37 H 6.875253 4.699516 5.950578 5.373758 7.496205 38 H 3.673777 5.579385 5.080088 5.528056 3.133726 39 H 4.563270 7.204550 3.375758 7.307365 4.117126 40 H 4.626116 8.524110 2.163803 9.959931 5.921013 41 H 5.528905 9.387555 2.146254 9.745202 5.216021 42 H 1.080780 6.910111 4.801653 8.229406 3.148696 43 H 7.575064 1.081149 9.802910 2.946117 8.440437 44 H 3.133947 8.478234 5.777521 8.570672 1.081153 45 H 9.127151 2.741355 11.320252 2.164143 9.570488 46 H 7.298123 4.026466 8.742680 2.147550 6.977874 47 H 10.871464 5.079610 13.145597 3.409909 10.937031 48 H 9.411465 5.892234 11.021959 3.410702 8.778396 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452173 1.428874 32 H 6.811236 6.131964 8.076761 7.510309 8.385452 33 H 5.716859 4.881081 6.806496 6.118940 6.982044 34 H 7.005538 6.401235 8.222837 7.712926 8.537655 35 H 6.182624 4.658080 7.120291 5.838414 6.975652 36 H 7.659267 6.337930 8.712955 7.571502 8.677690 37 H 6.512110 5.578515 7.609186 6.822925 7.747812 38 H 6.868412 5.147527 7.712167 6.221480 7.433755 39 H 8.701839 6.876628 9.572264 7.940953 9.237193 40 H 11.144825 10.183089 12.369350 11.506566 12.538423 41 H 11.132198 9.361912 12.046653 10.424374 11.727802 42 H 9.263501 8.506231 10.389180 9.717817 10.598456 43 H 2.930094 4.310236 4.261863 5.311676 5.293925 44 H 9.745318 8.179704 10.467774 9.021838 10.139033 45 H 1.085408 3.406570 2.133996 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295731 3.306841 0.000000 34 H 9.899828 2.580935 1.778833 0.000000 35 H 8.215310 3.061753 4.278840 4.722917 0.000000 36 H 9.952656 2.503040 4.740264 4.524236 1.775893 37 H 9.054307 2.485512 4.903846 4.855916 1.774415 38 H 8.597601 4.033056 2.560418 3.472966 3.480695 39 H 10.376850 4.299987 4.507261 4.624580 3.483944 40 H 13.887831 4.520670 6.126477 4.665770 6.465101 41 H 12.858149 5.798297 6.571792 6.165758 5.526672 42 H 11.879996 4.722955 3.644490 2.545670 6.708029 43 H 6.628302 5.173742 4.587999 5.247693 5.931133 44 H 11.127706 6.856607 4.778548 5.183767 7.046712 45 H 4.583596 6.844414 5.935941 7.032786 6.641435 46 H 4.599186 5.558226 4.377666 5.886501 3.815938 47 H 2.672600 8.958687 7.704857 9.071000 8.136015 48 H 2.673288 8.038527 6.602009 8.237453 6.064677 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115732 4.659061 2.402310 0.000000 40 H 4.978543 6.192730 6.007492 4.954014 0.000000 41 H 4.495368 6.265509 4.738743 2.502603 4.302423 42 H 6.196438 7.013984 4.498293 5.230516 4.220489 43 H 6.849892 5.676916 6.556552 8.259598 9.368170 44 H 7.089125 8.242360 3.652965 4.475311 6.711793 45 H 7.968139 6.712013 7.407146 9.221839 11.202932 46 H 5.510600 4.979435 4.222054 5.847595 9.407364 47 H 9.698066 8.517395 8.749452 10.635292 13.285132 48 H 7.819068 7.243713 6.302681 7.904238 11.831312 41 42 43 44 45 41 H 0.000000 42 H 5.995985 0.000000 43 H 10.430405 7.574253 0.000000 44 H 5.422345 4.165623 9.274284 0.000000 45 H 11.588955 9.326912 2.285514 10.236704 0.000000 46 H 8.331787 7.907865 4.774901 7.380313 4.298009 47 H 13.104233 11.229848 4.720163 11.421563 2.460730 48 H 10.349791 10.106217 6.331241 8.969389 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865551 0.0629287 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571602158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028635798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3429 3158. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000881 -0.000000993 -0.000000968 2 9 0.000000660 -0.000000856 0.000000799 3 9 -0.000000323 0.000000936 0.000001998 4 8 -0.000000296 0.000000611 0.000000773 5 7 0.000000665 -0.000000533 0.000002232 6 7 -0.000000039 0.000000042 -0.000001226 7 7 -0.000000104 0.000000392 0.000002198 8 7 0.000000540 -0.000000429 0.000003528 9 7 -0.000000546 0.000000701 -0.000002452 10 6 -0.000000108 0.000000205 -0.000000001 11 6 0.000000011 -0.000000356 -0.000000430 12 6 0.000000297 -0.000000752 0.000001032 13 6 -0.000000343 0.000000192 0.000001120 14 6 -0.000000369 0.000000602 -0.000001068 15 6 0.000000286 -0.000000812 -0.000000947 16 6 0.000000146 -0.000000049 0.000000501 17 6 -0.000000469 0.000000930 0.000001242 18 6 0.000000451 -0.000000553 -0.000001360 19 6 0.000000373 -0.000000008 0.000001611 20 6 -0.000000484 0.000001325 0.000001327 21 6 0.000000008 -0.000000422 0.000002040 22 6 0.000000753 -0.000001616 -0.000001509 23 6 -0.000000974 0.000000591 0.000001623 24 6 0.000000163 -0.000000271 -0.000001595 25 6 -0.000000220 0.000000373 0.000002409 26 6 0.000000350 -0.000000792 -0.000001997 27 6 -0.000000134 0.000000290 -0.000001488 28 6 0.000000325 -0.000000448 -0.000002346 29 6 -0.000000544 0.000000591 -0.000001706 30 6 -0.000000257 0.000000200 -0.000002054 31 6 -0.000000436 0.000000405 -0.000002257 32 1 0.000000342 -0.000000493 -0.000000532 33 1 0.000000524 -0.000000659 0.000000659 34 1 0.000000830 -0.000000918 0.000000871 35 1 -0.000000627 0.000000816 -0.000001056 36 1 -0.000000474 0.000000731 -0.000000736 37 1 -0.000000270 0.000000294 -0.000001638 38 1 -0.000000474 0.000000609 0.000000952 39 1 -0.000000942 0.000001374 0.000000925 40 1 0.000000226 -0.000000356 0.000001391 41 1 -0.000001109 0.000001753 0.000001611 42 1 0.000001019 -0.000001131 0.000002241 43 1 0.000001051 -0.000001854 -0.000001634 44 1 -0.000000282 0.000000693 0.000003291 45 1 0.000000800 -0.000001250 -0.000002301 46 1 -0.000000502 0.000000615 -0.000001047 47 1 0.000000426 -0.000000812 -0.000002625 48 1 -0.000000800 0.000001092 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001120 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 0.000000086 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 5.73D-11 DEPred=-4.35D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.25566636D-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: 0.44829 0.55171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 0.00000 2.64987 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.673619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645140 2.625603 2 9 0 -3.560381 -0.997022 1.758468 3 9 0 -6.956540 -0.901354 -1.468936 4 8 0 -0.770052 0.266326 -1.211788 5 7 0 -2.127412 1.985370 0.758433 6 7 0 1.553463 -1.072888 0.258504 7 7 0 -1.847152 2.694284 -0.356579 8 7 0 -3.715123 3.485902 0.629581 9 7 0 8.604798 0.948108 -1.738055 10 6 0 -1.495739 -0.219746 -0.106955 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371148 0.792302 1.060036 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802830 -2.540065 -0.894119 15 6 0 0.486434 -1.413600 0.912338 16 6 0 -3.933701 -0.792076 0.472933 17 6 0 -3.419121 -0.218006 -1.772633 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274920 -0.960547 0.168015 20 6 0 -4.754764 -0.376494 -2.130779 21 6 0 -3.248269 2.459378 1.322244 22 6 0 2.407036 -1.242433 2.403199 23 6 0 -5.662751 -0.745291 -1.148035 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827844 3.582710 -0.387831 26 6 0 5.135991 -0.650136 1.222198 27 6 0 3.975498 -0.100844 -0.826441 28 6 0 6.337637 -0.258608 0.653761 29 6 0 5.172006 0.291868 -1.406234 30 6 0 6.360795 0.216241 -0.666395 31 6 0 7.597636 0.619481 -1.257415 32 1 0 -1.535688 -2.012695 1.063689 33 1 0 -0.318981 1.059880 1.182456 34 1 0 -1.749377 0.384430 1.996078 35 1 0 -0.130770 -2.138357 -1.653800 36 1 0 -1.793458 -2.675394 -1.336226 37 1 0 -0.427956 -3.516448 -0.576259 38 1 0 -0.979129 1.217315 -1.286379 39 1 0 -2.686999 0.064199 -2.521124 40 1 0 -5.989051 -1.246850 0.931390 41 1 0 -5.092934 -0.218769 -3.149157 42 1 0 -3.672756 2.036726 2.221833 43 1 0 3.089898 -1.218580 3.241062 44 1 0 -2.894419 4.325748 -1.170361 45 1 0 5.135249 -1.030789 2.238669 46 1 0 3.048572 -0.045108 -1.387224 47 1 0 7.260732 -0.322593 1.220846 48 1 0 5.194276 0.659009 -2.427359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550900 4.266662 6.300971 0.000000 5 N 4.998588 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811623 7 N 5.874081 4.586319 6.346006 2.790431 1.350688 8 N 7.092970 4.625466 5.844534 4.736005 2.188384 9 N 9.346484 12.806279 15.673167 9.414329 11.067461 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594508 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125686 6.394055 2.824503 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249440 9.941112 4.299884 5.628181 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881052 3.497771 5.730312 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043647 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616404 11.075405 5.078021 6.588539 25 C 7.018634 5.110495 6.190456 3.988962 2.087109 26 C 4.704941 8.719794 12.390909 6.453335 7.740671 27 C 4.966001 8.017130 10.980122 4.775307 6.641508 28 C 6.079131 9.986811 13.477912 7.367162 8.758050 29 C 6.285009 9.377162 12.187262 5.945294 7.799695 30 C 6.760638 10.285024 13.388223 7.151850 8.786901 31 C 8.185519 11.670903 14.634948 8.375262 10.025261 32 H 2.798283 2.369324 6.085632 3.310276 4.053128 33 H 3.249186 3.881921 7.411715 2.562342 2.075271 34 H 3.285821 2.290110 6.385461 3.356103 2.058564 35 H 4.398229 4.970760 6.939416 2.527164 5.177893 36 H 4.823025 3.939045 5.460975 3.117140 5.120727 37 H 3.893259 4.648714 7.089288 3.851014 5.910969 38 H 5.148870 4.564782 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841814 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377900 42 H 5.774128 3.070986 5.747810 4.832158 2.128911 43 H 2.450279 6.817139 11.100253 6.077173 6.606743 44 H 7.961947 6.111745 6.626656 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961375 8.002159 46 H 4.890284 7.381042 10.042016 3.835317 5.959656 47 H 6.784024 10.855431 14.481047 8.411779 9.678728 48 H 7.108607 9.844166 12.288028 6.099592 8.094172 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602104 10.686480 12.799474 0.000000 10 C 3.187326 2.945738 4.381778 10.297825 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560160 2.418867 3.596525 10.362098 1.549720 13 C 4.629037 3.311613 4.122959 11.725937 1.531752 14 C 3.005539 5.364510 6.864065 10.068914 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498528 4.146864 4.286422 12.850317 2.570504 17 C 5.439020 3.599684 4.424611 12.080382 2.544383 18 C 1.375573 5.977267 7.784095 6.859462 4.378854 19 C 6.829907 5.038113 4.734651 14.139400 3.860908 20 C 6.781399 4.586030 4.859892 13.430811 3.839489 21 C 6.055170 2.199263 1.323437 12.334689 3.505948 22 C 2.314530 6.419675 7.936227 7.769215 4.751675 23 C 7.359308 5.197680 4.985597 14.379800 4.327128 24 C 2.448262 6.698665 8.664237 5.391957 5.478787 25 C 6.425590 1.323645 1.353426 11.809722 4.038820 26 C 3.733889 7.902023 9.787758 4.832195 6.777295 27 C 2.826346 6.475860 8.609901 4.833400 5.519622 28 C 4.869044 8.759630 10.727531 3.509554 7.870322 29 C 4.210435 7.492794 9.660614 3.510671 6.812393 30 C 5.062384 8.579457 10.672130 2.592225 7.888485 31 C 6.457100 9.711865 11.821829 1.163351 9.204201 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984700 2.715734 4.210111 9.390192 2.164436 34 H 4.006457 3.298482 3.917984 11.021362 2.202750 35 H 2.762024 5.289912 7.049376 9.265177 2.817257 36 H 4.038945 5.458574 6.746759 11.018846 2.762237 37 H 3.254817 6.374603 7.828948 10.142616 3.496949 38 H 3.747762 1.949212 4.037704 9.598340 1.929526 39 H 5.196232 3.508268 4.763616 11.353377 2.707017 40 H 7.574468 5.860609 5.259352 14.997473 4.724718 41 H 7.517730 5.178752 5.468255 13.819575 4.711136 42 H 6.390441 3.226984 2.153410 12.946202 3.905678 43 H 3.358199 7.254514 8.675268 7.739526 5.764976 44 H 7.139369 2.102542 2.149113 11.998446 4.873259 45 H 4.092922 8.328589 10.065721 5.636323 7.080236 46 H 2.449511 5.703911 7.891964 5.655193 4.724441 47 H 5.836262 9.723341 11.632868 3.489454 8.857167 48 H 4.844466 7.616572 9.834307 3.491472 7.135319 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391993 5.858031 4.277853 2.217055 19 C 4.446396 4.371226 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186956 6.519529 24 C 4.923101 5.511368 6.978102 5.317747 3.577390 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667066 8.284596 6.581810 4.721998 27 C 5.197018 5.739610 6.963618 5.365333 4.113423 28 C 7.342567 7.790688 9.377595 7.654231 5.969710 29 C 6.558457 7.010406 8.228373 6.631800 5.498998 30 C 7.519752 7.943259 9.356029 7.678972 6.297372 31 C 8.893008 9.264962 10.649472 8.982346 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863491 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707339 6.236397 5.560431 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447501 4.797094 7.182649 6.979106 45 H 6.339437 6.859011 8.567873 6.881355 4.849450 46 H 4.541337 5.120962 6.101632 4.615329 3.704767 47 H 8.284754 8.705067 10.370768 8.626198 6.868521 48 H 7.023327 7.435353 8.466942 6.967796 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095832 6.828477 4.139498 4.715406 22 C 6.643319 7.240935 1.373287 8.005496 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875237 7.707174 1.467795 9.227312 9.083150 25 C 4.593755 4.088121 7.273500 5.190215 4.735630 26 C 9.101695 9.074452 2.508410 10.468750 10.447218 27 C 8.044974 7.455829 2.477827 9.343355 8.831463 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360561 8.614040 3.757829 10.638848 9.975592 30 C 10.406316 9.851857 4.267277 11.724801 11.227262 31 C 11.745566 11.060550 5.696124 13.047262 12.423224 32 H 2.754881 3.848760 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599303 5.447252 5.719866 34 H 2.911255 4.165832 4.695157 4.192879 5.161618 35 H 4.560455 3.809871 4.072294 5.582878 4.971216 36 H 3.376475 2.978588 5.339539 4.162213 3.832177 37 H 4.562155 4.610651 4.326329 5.529886 5.567504 38 H 3.982753 2.872307 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593899 7.095299 3.970987 5.093093 43 H 7.561440 8.276811 2.219177 8.915177 9.544867 44 H 5.474728 4.613431 7.991491 5.950038 5.147268 45 H 9.242329 9.483058 2.740983 10.614337 10.832013 46 H 7.264315 6.481472 2.664157 8.516884 7.845682 47 H 11.229208 11.091939 4.655976 12.595952 12.474311 48 H 9.686965 8.682651 4.627605 10.907016 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844000 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229360 7.989392 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161433 27 C 7.959547 3.767476 9.665121 1.403399 7.748962 28 C 9.986186 4.413396 12.144654 2.424900 9.992331 29 C 9.112834 4.950851 10.887347 2.425464 8.710017 30 C 10.065807 5.213670 12.071544 2.799734 9.789883 31 C 11.299271 6.618848 13.330882 4.228607 10.873249 32 H 4.795750 4.234697 4.850844 5.688860 5.923271 33 H 3.249441 3.771210 6.102926 4.611359 3.889071 34 H 2.646911 4.481986 5.145504 5.960036 4.132204 35 H 6.301968 4.868509 5.727062 4.860589 6.450388 36 H 5.962367 5.803519 4.328064 6.373984 6.413523 37 H 6.875243 4.699520 5.950573 5.373746 7.496200 38 H 3.673776 5.579378 5.080086 5.528066 3.133725 39 H 4.563264 7.204543 3.375758 7.307362 4.117123 40 H 4.626097 8.524114 2.163803 9.959937 5.920999 41 H 5.528895 9.387550 2.146254 9.745198 5.216014 42 H 1.080780 6.910112 4.801636 8.229431 3.148697 43 H 7.575064 1.081149 9.802909 2.946120 8.440433 44 H 3.133947 8.478231 5.777508 8.570699 1.081153 45 H 9.127129 2.741351 11.320250 2.164144 9.570461 46 H 7.298210 4.026470 8.742689 2.147550 6.977974 47 H 10.871465 5.079609 13.145595 3.409910 10.937029 48 H 9.411558 5.892239 11.021967 3.410703 8.778503 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811240 6.131960 8.076763 7.510305 8.385451 33 H 5.716856 4.881137 6.806503 6.118995 6.982076 34 H 7.005534 6.401273 8.222840 7.712966 8.537678 35 H 6.182632 4.658049 7.120294 5.838383 6.975638 36 H 7.659273 6.337905 8.712956 7.571475 8.677677 37 H 6.512119 5.578472 7.609186 6.822881 7.747788 38 H 6.868407 5.147564 7.712169 6.221518 7.433775 39 H 8.701834 6.876631 9.572260 7.940956 9.237192 40 H 11.144828 10.183101 12.369355 11.506578 12.538431 41 H 11.132193 9.361910 12.046647 10.424372 11.727798 42 H 9.263505 8.506290 10.389195 9.717882 10.598499 43 H 2.930091 4.310244 4.261863 5.311684 5.293931 44 H 9.745319 8.179777 10.467788 9.021920 10.139084 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295766 3.306841 0.000000 34 H 9.899854 2.580934 1.778833 0.000000 35 H 8.215294 3.061753 4.278842 4.722918 0.000000 36 H 9.952641 2.503040 4.740265 4.524236 1.775893 37 H 9.054281 2.485512 4.903848 4.855916 1.774415 38 H 8.597624 4.033056 2.560415 3.472967 3.480696 39 H 10.376850 4.299987 4.507261 4.624586 3.483936 40 H 13.887841 4.520671 6.126478 4.665777 6.465095 41 H 12.858145 5.798297 6.571791 6.165766 5.526661 42 H 11.880046 4.722940 3.644495 2.545670 6.708018 43 H 6.628308 5.173742 4.587994 5.247685 5.931135 44 H 11.127767 6.856602 4.778548 5.183768 7.046710 45 H 4.583595 6.844421 5.935916 7.032763 6.641459 46 H 4.599186 5.558220 4.377746 5.886556 3.815883 47 H 2.672599 8.958691 7.704852 9.070994 8.136024 48 H 2.673288 8.038521 6.602080 8.237506 6.064632 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659057 2.402310 0.000000 40 H 4.978536 6.192727 6.007489 4.954014 0.000000 41 H 4.495360 6.265502 4.738741 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230509 4.220466 43 H 6.849893 5.676920 6.556544 8.259591 9.368175 44 H 7.089119 8.242356 3.652965 4.475308 6.711778 45 H 7.968160 6.712046 7.407128 9.221832 11.202933 46 H 5.510559 4.979368 4.222115 5.847602 9.407379 47 H 9.698075 8.517406 8.749446 10.635286 13.285134 48 H 7.819031 7.243652 6.302735 7.904245 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430400 7.574254 0.000000 44 H 5.422337 4.165623 9.274280 0.000000 45 H 11.588950 9.326890 2.285501 10.236676 0.000000 46 H 8.331787 7.907944 4.774910 7.380417 4.298010 47 H 13.104227 11.229850 4.720161 11.421560 2.460729 48 H 10.349790 10.106302 6.331251 8.969504 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572531104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029564091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3193 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3397 3127. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000879 -0.000001425 -0.000001114 2 9 0.000000602 -0.000000849 0.000000739 3 9 -0.000000479 0.000000920 0.000001971 4 8 -0.000000397 0.000000627 0.000000450 5 7 0.000000485 -0.000000417 0.000001705 6 7 0.000000094 -0.000000188 -0.000001049 7 7 -0.000000113 0.000000245 0.000002131 8 7 0.000000370 -0.000000149 0.000003049 9 7 -0.000000573 0.000000697 -0.000002451 10 6 -0.000000005 0.000000090 0.000000419 11 6 0.000000108 -0.000000152 -0.000000480 12 6 0.000000375 -0.000000537 0.000000910 13 6 -0.000000103 0.000000309 0.000000851 14 6 -0.000000357 0.000000468 -0.000001008 15 6 0.000000246 -0.000000494 -0.000000873 16 6 0.000000125 -0.000000189 0.000001043 17 6 -0.000000654 0.000000991 0.000001018 18 6 0.000000415 -0.000000646 -0.000001370 19 6 0.000000020 0.000000026 0.000001314 20 6 -0.000000763 0.000001199 0.000001492 21 6 0.000000455 -0.000000596 0.000002414 22 6 0.000000824 -0.000001293 -0.000001525 23 6 -0.000000403 0.000000724 0.000001565 24 6 0.000000115 -0.000000379 -0.000001639 25 6 -0.000000100 0.000000200 0.000002892 26 6 0.000000399 -0.000000777 -0.000002105 27 6 -0.000000274 0.000000317 -0.000001373 28 6 0.000000232 -0.000000531 -0.000002262 29 6 -0.000000551 0.000000606 -0.000001636 30 6 -0.000000239 0.000000168 -0.000002021 31 6 -0.000000308 0.000000490 -0.000002330 32 1 0.000000323 -0.000000532 -0.000000497 33 1 0.000000447 -0.000000628 0.000000685 34 1 0.000000704 -0.000001015 0.000000847 35 1 -0.000000605 0.000000855 -0.000001056 36 1 -0.000000526 0.000000723 -0.000000758 37 1 -0.000000272 0.000000296 -0.000001664 38 1 -0.000000424 0.000000686 0.000000991 39 1 -0.000000852 0.000001367 0.000000980 40 1 0.000000305 -0.000000357 0.000001448 41 1 -0.000001069 0.000001746 0.000001684 42 1 0.000000812 -0.000001119 0.000002410 43 1 0.000001094 -0.000001779 -0.000001671 44 1 -0.000000291 0.000000646 0.000003305 45 1 0.000000769 -0.000001309 -0.000002284 46 1 -0.000000462 0.000000648 -0.000001053 47 1 0.000000432 -0.000000830 -0.000002654 48 1 -0.000000808 0.000001146 -0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001111 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 0.000000023 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.87D-11 DEPred=-4.67D-11 R= 8.27D-01 Trust test= 8.27D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.51891395D-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= 2.08477944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000017 0.000004 NO Predicted change in Energy=-3.089188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645152 2.625603 2 9 0 -3.560379 -0.997016 1.758472 3 9 0 -6.956544 -0.901350 -1.468925 4 8 0 -0.770053 0.266314 -1.211795 5 7 0 -2.127404 1.985371 0.758421 6 7 0 1.553461 -1.072892 0.258506 7 7 0 -1.847143 2.694278 -0.356596 8 7 0 -3.715106 3.485911 0.629568 9 7 0 8.604790 0.948134 -1.738045 10 6 0 -1.495738 -0.219751 -0.106958 11 6 0 -0.874994 -1.587793 0.300831 12 6 0 -1.371143 0.792301 1.060028 13 6 0 -2.971509 -0.418704 -0.465822 14 6 0 -0.802834 -2.540075 -0.894114 15 6 0 0.486433 -1.413606 0.912339 16 6 0 -3.933701 -0.792073 0.472938 17 6 0 -3.419124 -0.218013 -1.772632 18 6 0 2.652039 -0.969283 1.079841 19 6 0 -5.274921 -0.960542 0.168023 20 6 0 -4.754768 -0.376499 -2.130774 21 6 0 -3.248256 2.459388 1.322234 22 6 0 2.407036 -1.242442 2.403199 23 6 0 -5.662754 -0.745290 -1.148027 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827831 3.582710 -0.387847 26 6 0 5.135991 -0.650159 1.222192 27 6 0 3.975490 -0.100815 -0.826430 28 6 0 6.337636 -0.258625 0.653757 29 6 0 5.171997 0.291903 -1.406220 30 6 0 6.360790 0.216253 -0.666389 31 6 0 7.597629 0.619501 -1.257407 32 1 0 -1.535690 -2.012696 1.063692 33 1 0 -0.318975 1.059876 1.182446 34 1 0 -1.749373 0.384434 1.996072 35 1 0 -0.130773 -2.138371 -1.653796 36 1 0 -1.793463 -2.675403 -1.336221 37 1 0 -0.427962 -3.516457 -0.576250 38 1 0 -0.979127 1.217303 -1.286389 39 1 0 -2.687003 0.064187 -2.521125 40 1 0 -5.989051 -1.246840 0.931401 41 1 0 -5.092940 -0.218777 -3.149153 42 1 0 -3.672742 2.036742 2.221827 43 1 0 3.089898 -1.218588 3.241061 44 1 0 -2.894404 4.325744 -1.170381 45 1 0 5.135252 -1.030837 2.238653 46 1 0 3.048561 -0.045063 -1.387206 47 1 0 7.260734 -0.322627 1.220835 48 1 0 5.194263 0.659067 -2.427337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998597 3.456609 6.051019 2.946066 0.000000 6 N 2.562269 5.329823 8.685254 3.058427 4.811616 7 N 5.874090 4.586321 6.346007 2.790429 1.350688 8 N 7.092978 4.625473 5.844541 4.736006 2.188384 9 N 9.346483 12.806271 15.673166 9.414324 11.067438 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594516 2.912427 6.360878 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125687 6.394058 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325418 17 C 6.230565 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249436 9.941112 4.299886 5.628176 19 C 6.549094 2.338913 2.347543 4.868563 4.351303 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881060 3.497777 5.730317 4.168016 1.341226 22 C 1.713114 6.007158 10.138359 5.043652 5.803896 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616399 11.075404 5.078020 6.588528 25 C 7.018642 5.110499 6.190460 3.988962 2.087109 26 C 4.704941 8.719791 12.390909 6.453339 7.740672 27 C 4.966000 8.017120 10.980120 4.775298 6.641478 28 C 6.079131 9.986807 13.477912 7.367163 8.758046 29 C 6.285008 9.377152 12.187260 5.945286 7.799664 30 C 6.760637 10.285017 13.388222 7.151846 8.786882 31 C 8.185518 11.670895 14.634948 8.375257 10.025239 32 H 2.798282 2.369323 6.085631 3.310276 4.053129 33 H 3.249196 3.881921 7.411714 2.562344 2.075272 34 H 3.285829 2.290109 6.385459 3.356103 2.058563 35 H 4.398226 4.970761 6.939420 2.527163 5.177892 36 H 4.823022 3.939048 5.460978 3.117138 5.120727 37 H 3.893253 4.648715 7.089291 3.851013 5.910969 38 H 5.148877 4.564783 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841813 40 H 6.966787 2.577772 2.610933 5.841307 5.038792 41 H 8.342803 5.199921 2.600402 4.761934 5.377900 42 H 5.774136 3.070994 5.747816 4.832160 2.128912 43 H 2.450279 6.817136 11.100253 6.077178 6.606746 44 H 7.961955 6.111749 6.626661 4.581872 3.128245 45 H 4.438191 8.708945 12.648101 6.961381 8.002173 46 H 4.890283 7.381029 10.042014 3.835302 5.959613 47 H 6.784024 10.855429 14.481048 8.411783 9.678730 48 H 7.108606 9.844154 12.288026 6.099579 8.094130 6 7 8 9 10 6 N 0.000000 7 N 5.112145 0.000000 8 N 6.976974 2.255768 0.000000 9 N 7.602105 10.686455 12.799443 0.000000 10 C 3.187323 2.945738 4.381780 10.297819 0.000000 11 C 2.482803 4.439980 5.823812 10.022687 1.556649 12 C 3.560153 2.418867 3.596525 10.362081 1.549720 13 C 4.629036 3.311614 4.122964 11.725933 1.531752 14 C 3.005542 5.364509 6.864069 10.068923 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498526 4.146865 4.286428 12.850312 2.570504 17 C 5.439020 3.599684 4.424616 12.080381 2.544383 18 C 1.375573 5.977263 7.784089 6.859462 4.378853 19 C 6.829906 5.038114 4.734658 14.139396 3.860908 20 C 6.781399 4.586029 4.859897 13.430811 3.839489 21 C 6.055163 2.199263 1.323437 12.334662 3.505951 22 C 2.314530 6.419678 7.936228 7.769214 4.751677 23 C 7.359308 5.197680 4.985603 14.379799 4.327128 24 C 2.448262 6.698654 8.664223 5.391957 5.478784 25 C 6.425583 1.323645 1.353425 11.809693 4.038821 26 C 3.733888 7.902025 9.787758 4.832195 6.777295 27 C 2.826347 6.475828 8.609867 4.833400 5.519613 28 C 4.869044 8.759626 10.727523 3.509554 7.870321 29 C 4.210437 7.492760 9.660576 3.510671 6.812384 30 C 5.062384 8.579437 10.672106 2.592225 7.888479 31 C 6.457101 9.711842 11.821800 1.163351 9.204195 32 H 3.327824 4.926441 5.930683 10.929116 2.141651 33 H 2.984691 2.715735 4.210110 9.390172 2.164436 34 H 4.006451 3.298482 3.917984 11.021346 2.202749 35 H 2.762026 5.289910 7.049379 9.265186 2.817258 36 H 4.038947 5.458573 6.746764 11.018854 2.762236 37 H 3.254822 6.374602 7.828951 10.142630 3.496949 38 H 3.747758 1.949211 4.037704 9.598328 1.929526 39 H 5.196233 3.508266 4.763618 11.353377 2.707016 40 H 7.574466 5.860610 5.259360 14.997468 4.724718 41 H 7.517732 5.178751 5.468260 13.819577 4.711137 42 H 6.390434 3.226984 2.153410 12.946175 3.905681 43 H 3.358199 7.254518 8.675269 7.739523 5.764978 44 H 7.139362 2.102542 2.149113 11.998414 4.873260 45 H 4.092918 8.328604 10.065734 5.636324 7.080239 46 H 2.449515 5.703864 7.891916 5.655193 4.724427 47 H 5.836261 9.723345 11.632869 3.489454 8.857168 48 H 4.844468 7.616525 9.834255 3.491472 7.135306 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556423 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826875 20 C 4.736305 4.795439 2.440053 4.672062 6.148684 21 C 4.801594 2.524180 3.399580 5.990568 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511359 6.978100 5.317750 3.577390 25 C 5.569736 3.464775 4.004751 6.468803 6.134981 26 C 6.153049 6.667067 8.284596 6.581807 4.721997 27 C 5.197020 5.739587 6.963612 5.365347 4.113424 28 C 7.342566 7.790685 9.377594 7.654230 5.969709 29 C 6.558459 7.010382 8.228366 6.631814 5.498999 30 C 7.519752 7.943244 9.356025 7.678979 6.297372 31 C 8.893009 9.264947 10.649468 8.982354 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863489 4.219225 3.066961 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738430 3.884109 2.130352 3.602699 4.903392 40 H 5.164053 5.049725 3.426894 5.648169 6.477659 41 H 5.618511 5.708875 3.426470 5.373884 7.003766 42 H 4.965368 2.862825 3.707344 6.236402 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797096 7.182650 6.979106 45 H 6.339433 6.859021 8.567875 6.881344 4.849448 46 H 4.541340 5.120929 6.101623 4.615351 3.704770 47 H 8.284753 8.705069 10.370769 8.626194 6.868520 48 H 7.023330 7.435322 8.466934 6.967816 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429743 4.095835 6.828471 4.139504 4.715410 22 C 6.643318 7.240937 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707174 1.467794 9.227309 9.083151 25 C 4.593759 4.088123 7.273495 5.190219 4.735633 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044967 7.455827 2.477827 9.343349 8.831462 28 C 10.286769 10.054023 3.777593 11.643888 11.437173 29 C 9.360554 8.614037 3.757829 10.638842 9.975591 30 C 10.406312 9.851857 4.267277 11.724797 11.227262 31 C 11.745561 11.060549 5.696124 13.047258 12.423224 32 H 2.754880 3.848759 4.315791 3.986364 4.821226 33 H 4.123028 4.469498 3.599297 5.447251 5.719866 34 H 2.911253 4.165831 4.695152 4.192877 5.161616 35 H 4.560458 3.809875 4.072295 5.582882 4.971220 36 H 3.376478 2.978589 5.339540 4.162217 3.832180 37 H 4.562156 4.610652 4.326331 5.529888 5.567506 38 H 3.982754 2.872308 4.854438 5.031120 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.336001 4.593903 7.095292 3.970994 5.093098 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474732 4.613433 7.991486 5.950043 5.147272 45 H 9.242330 9.483061 2.740982 10.614338 10.832015 46 H 7.264305 6.481467 2.664157 8.516877 7.845680 47 H 11.229208 11.091942 4.655976 12.595952 12.474313 48 H 9.686956 8.682646 4.627605 10.907009 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711894 8.830621 0.000000 24 C 7.843987 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229364 7.989380 0.000000 26 C 8.942868 3.031959 11.056215 1.403336 9.161434 27 C 7.959516 3.767474 9.665119 1.403399 7.748928 28 C 9.986179 4.413396 12.144654 2.424900 9.992326 29 C 9.112799 4.950849 10.887344 2.425463 8.709980 30 C 10.065785 5.213668 12.071543 2.799734 9.789860 31 C 11.299246 6.618847 13.330881 4.228607 10.873222 32 H 4.795754 4.234697 4.850843 5.688860 5.923273 33 H 3.249440 3.771212 6.102926 4.611348 3.889071 34 H 2.646911 4.481987 5.145502 5.960028 4.132204 35 H 6.301971 4.868508 5.727066 4.860592 6.450388 36 H 5.962371 5.803518 4.328067 6.373987 6.413525 37 H 6.875246 4.699519 5.950575 5.373752 7.496201 38 H 3.673776 5.579382 5.080086 5.528062 3.133725 39 H 4.563266 7.204546 3.375758 7.307363 4.117124 40 H 4.626103 8.524112 2.163803 9.959934 5.921003 41 H 5.528898 9.387552 2.146254 9.745200 5.216016 42 H 1.080780 6.910111 4.801642 8.229419 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478233 5.777512 8.570687 1.081153 45 H 9.127141 2.741353 11.320251 2.164144 9.570476 46 H 7.298167 4.026468 8.742684 2.147550 6.977925 47 H 10.871466 5.079610 13.145596 3.409910 10.937032 48 H 9.411512 5.892237 11.021963 3.410703 8.778451 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131962 8.076762 7.510307 8.385452 33 H 5.716857 4.881108 6.806499 6.118967 6.982059 34 H 7.005534 6.401253 8.222837 7.712945 8.537665 35 H 6.182628 4.658064 7.120292 5.838398 6.975644 36 H 7.659270 6.337918 8.712955 7.571488 8.677683 37 H 6.512114 5.578493 7.609186 6.822903 7.747800 38 H 6.868410 5.147546 7.712169 6.221499 7.433766 39 H 8.701836 6.876630 9.572262 7.940955 9.237193 40 H 11.144826 10.183095 12.369352 11.506572 12.538427 41 H 11.132195 9.361911 12.046650 10.424373 11.727800 42 H 9.263503 8.506261 10.389188 9.717850 10.598478 43 H 2.930093 4.310240 4.261863 5.311680 5.293928 44 H 9.745320 8.179742 10.467783 9.021880 10.139060 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295748 3.306841 0.000000 34 H 9.899840 2.580935 1.778833 0.000000 35 H 8.215302 3.061753 4.278841 4.722917 0.000000 36 H 9.952648 2.503040 4.740264 4.524237 1.775893 37 H 9.054294 2.485512 4.903847 4.855916 1.774415 38 H 8.597613 4.033056 2.560416 3.472967 3.480695 39 H 10.376850 4.299987 4.507261 4.624585 3.483940 40 H 13.887836 4.520670 6.126478 4.665775 6.465098 41 H 12.858147 5.798296 6.571792 6.165764 5.526665 42 H 11.880021 4.722945 3.644493 2.545670 6.708022 43 H 6.628305 5.173742 4.587996 5.247687 5.931134 44 H 11.127739 6.856603 4.778548 5.183767 7.046710 45 H 4.583596 6.844418 5.935929 7.032773 6.641447 46 H 4.599186 5.558223 4.377705 5.886527 3.815910 47 H 2.672600 8.958689 7.704854 9.070996 8.136019 48 H 2.673288 8.038524 6.602043 8.237478 6.064654 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115729 4.659058 2.402310 0.000000 40 H 4.978540 6.192728 6.007490 4.954014 0.000000 41 H 4.495362 6.265504 4.738742 2.502602 4.302423 42 H 6.196426 7.013975 4.498290 5.230511 4.220473 43 H 6.849892 5.676918 6.556549 8.259594 9.368172 44 H 7.089120 8.242357 3.652964 4.475309 6.711782 45 H 7.968150 6.712030 7.407137 9.221836 11.202932 46 H 5.510579 4.979402 4.222085 5.847598 9.407371 47 H 9.698070 8.517401 8.749450 10.635289 13.285133 48 H 7.819049 7.243683 6.302708 7.904242 11.831319 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430402 7.574254 0.000000 44 H 5.422340 4.165623 9.274282 0.000000 45 H 11.588952 9.326901 2.285508 10.236691 0.000000 46 H 8.331787 7.907904 4.774906 7.380366 4.298009 47 H 13.104230 11.229849 4.720163 11.421563 2.460729 48 H 10.349791 10.106260 6.331246 8.969447 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573319533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030352697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2396 712. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000894 -0.000001277 -0.000001033 2 9 0.000000610 -0.000000850 0.000000756 3 9 -0.000000470 0.000000918 0.000001965 4 8 -0.000000360 0.000000616 0.000000553 5 7 0.000000344 -0.000000378 0.000001991 6 7 0.000000031 -0.000000118 -0.000001139 7 7 -0.000000047 0.000000247 0.000002073 8 7 0.000000372 -0.000000398 0.000003295 9 7 -0.000000603 0.000000675 -0.000002436 10 6 -0.000000084 0.000000120 0.000000269 11 6 0.000000042 -0.000000223 -0.000000500 12 6 0.000000381 -0.000000618 0.000000955 13 6 -0.000000250 0.000000260 0.000000918 14 6 -0.000000367 0.000000520 -0.000001034 15 6 0.000000329 -0.000000577 -0.000000898 16 6 0.000000168 -0.000000119 0.000000774 17 6 -0.000000517 0.000000963 0.000001190 18 6 0.000000362 -0.000000612 -0.000001401 19 6 0.000000168 0.000000010 0.000001443 20 6 -0.000000642 0.000001254 0.000001406 21 6 0.000000381 -0.000000553 0.000002311 22 6 0.000000775 -0.000001427 -0.000001453 23 6 -0.000000593 0.000000675 0.000001639 24 6 0.000000191 -0.000000330 -0.000001621 25 6 -0.000000067 0.000000344 0.000002718 26 6 0.000000388 -0.000000772 -0.000002068 27 6 -0.000000219 0.000000309 -0.000001429 28 6 0.000000242 -0.000000495 -0.000002295 29 6 -0.000000508 0.000000591 -0.000001655 30 6 -0.000000272 0.000000178 -0.000002050 31 6 -0.000000335 0.000000476 -0.000002309 32 1 0.000000339 -0.000000523 -0.000000500 33 1 0.000000471 -0.000000629 0.000000680 34 1 0.000000748 -0.000000971 0.000000837 35 1 -0.000000618 0.000000840 -0.000001046 36 1 -0.000000496 0.000000726 -0.000000746 37 1 -0.000000270 0.000000293 -0.000001657 38 1 -0.000000435 0.000000657 0.000000977 39 1 -0.000000895 0.000001368 0.000000964 40 1 0.000000277 -0.000000358 0.000001425 41 1 -0.000001095 0.000001752 0.000001640 42 1 0.000000906 -0.000001088 0.000002287 43 1 0.000001084 -0.000001805 -0.000001660 44 1 -0.000000291 0.000000685 0.000003270 45 1 0.000000779 -0.000001280 -0.000002289 46 1 -0.000000479 0.000000629 -0.000001058 47 1 0.000000435 -0.000000816 -0.000002639 48 1 -0.000000803 0.000001115 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001111 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 0.000000035 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -2.05D-11 DEPred=-3.09D-12 R= 6.62D+00 Trust test= 6.62D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.00968646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12567 0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84975 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00494 -0.00000 0.00000 -0.00001 -0.00001 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94247 -0.00000 0.00000 -0.00001 -0.00001 1.94245 D14 -2.26214 -0.00000 0.00000 -0.00001 -0.00001 -2.26215 D15 -0.19338 -0.00000 0.00000 -0.00002 -0.00002 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 -0.00000 -0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00001 0.00001 -2.99233 D19 0.15688 0.00000 0.00000 0.00001 0.00001 0.15689 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13932 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-0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00001 -0.00001 -3.12577 D87 3.12984 -0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96344 -0.00000 0.00000 -0.00004 -0.00004 -2.96347 D90 0.18050 -0.00000 0.00000 -0.00004 -0.00004 0.18046 D91 0.19369 -0.00000 0.00000 -0.00004 -0.00004 0.19365 D92 -2.94556 -0.00000 0.00000 -0.00004 -0.00004 -2.94560 D93 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.186821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645129 2.625602 2 9 0 -3.560383 -0.997024 1.758465 3 9 0 -6.956536 -0.901357 -1.468946 4 8 0 -0.770051 0.266338 -1.211781 5 7 0 -2.127419 1.985370 0.758445 6 7 0 1.553465 -1.072886 0.258503 7 7 0 -1.847160 2.694290 -0.356564 8 7 0 -3.715140 3.485891 0.629593 9 7 0 8.604805 0.948084 -1.738063 10 6 0 -1.495739 -0.219740 -0.106952 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371151 0.792303 1.060043 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802827 -2.540055 -0.894125 15 6 0 0.486436 -1.413595 0.912337 16 6 0 -3.933701 -0.792076 0.472930 17 6 0 -3.419118 -0.218000 -1.772634 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274919 -0.960550 0.168009 20 6 0 -4.754759 -0.376491 -2.130782 21 6 0 -3.248283 2.459367 1.322252 22 6 0 2.407036 -1.242426 2.403199 23 6 0 -5.662748 -0.745292 -1.148042 24 6 0 3.938457 -0.572861 0.494677 25 6 0 -2.827859 3.582710 -0.387816 26 6 0 5.135990 -0.650115 1.222205 27 6 0 3.975505 -0.100870 -0.826452 28 6 0 6.337637 -0.258593 0.653766 29 6 0 5.172015 0.291835 -1.406247 30 6 0 6.360800 0.216229 -0.666400 31 6 0 7.597642 0.619463 -1.257422 32 1 0 -1.535686 -2.012694 1.063685 33 1 0 -0.318985 1.059884 1.182463 34 1 0 -1.749377 0.384427 1.996084 35 1 0 -0.130767 -2.138343 -1.653804 36 1 0 -1.793455 -2.675384 -1.336232 37 1 0 -0.427951 -3.516438 -0.576268 38 1 0 -0.979132 1.217325 -1.286370 39 1 0 -2.686996 0.064208 -2.521123 40 1 0 -5.989051 -1.246856 0.931382 41 1 0 -5.092928 -0.218764 -3.149162 42 1 0 -3.672769 2.036708 2.221839 43 1 0 3.089897 -1.218573 3.241062 44 1 0 -2.894436 4.325750 -1.170343 45 1 0 5.135245 -1.030746 2.238684 46 1 0 3.048582 -0.045150 -1.387240 47 1 0 7.260730 -0.322561 1.220857 48 1 0 5.194288 0.658956 -2.427379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550894 4.266661 6.300971 0.000000 5 N 4.998579 3.456602 6.051019 2.946067 0.000000 6 N 2.562269 5.329830 8.685253 3.058429 4.811630 7 N 5.874073 4.586314 6.346006 2.790432 1.350688 8 N 7.092961 4.625455 5.844524 4.736004 2.188384 9 N 9.346485 12.806286 15.673168 9.414334 11.067482 10 C 3.817425 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112079 6.370908 2.395154 3.813846 12 C 3.594500 2.912425 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826810 14 C 3.952462 4.125687 6.394051 2.824504 4.996500 15 C 1.749860 4.155263 7.831393 2.985433 4.290557 16 C 5.230959 1.354241 3.594490 3.737268 3.325414 17 C 6.230559 3.618770 3.615596 2.750762 3.595788 18 C 2.537307 6.249443 9.941112 4.299883 5.628185 19 C 6.549093 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139528 4.563873 21 C 5.881044 3.497760 5.730305 4.168013 1.341226 22 C 1.713114 6.007162 10.138358 5.043643 5.803892 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616408 11.075405 5.078022 6.588549 25 C 7.018626 5.110486 6.190450 3.988962 2.087109 26 C 4.704941 8.719795 12.390908 6.453332 7.740670 27 C 4.966002 8.017138 10.980123 4.775314 6.641535 28 C 6.079132 9.986813 13.477911 7.367160 8.758054 29 C 6.285010 9.377171 12.187263 5.945302 7.799724 30 C 6.760638 10.285030 13.388223 7.151853 8.786917 31 C 8.185520 11.670910 14.634949 8.375266 10.025280 32 H 2.798284 2.369326 6.085631 3.310276 4.053126 33 H 3.249179 3.881921 7.411715 2.562339 2.075271 34 H 3.285811 2.290112 6.385466 3.356103 2.058564 35 H 4.398232 4.970760 6.939411 2.527165 5.177893 36 H 4.823028 3.939045 5.460970 3.117142 5.120726 37 H 3.893266 4.648716 7.089284 3.851014 5.910969 38 H 5.148864 4.564780 6.344407 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330216 3.841817 40 H 6.966789 2.577773 2.610933 5.841307 5.038789 41 H 8.342798 5.199921 2.600403 4.761935 5.377903 42 H 5.774119 3.070973 5.747803 4.832155 2.128911 43 H 2.450278 6.817140 11.100253 6.077168 6.606741 44 H 7.961939 6.111737 6.626649 4.581872 3.128245 45 H 4.438191 8.708943 12.648099 6.961369 8.002147 46 H 4.890285 7.381053 10.042019 3.835331 5.959695 47 H 6.784024 10.855432 14.481046 8.411776 9.678725 48 H 7.108608 9.844177 12.288030 6.099604 8.094210 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976988 2.255767 0.000000 9 N 7.602104 10.686504 12.799505 0.000000 10 C 3.187328 2.945739 4.381774 10.297831 0.000000 11 C 2.482803 4.439981 5.823806 10.022685 1.556649 12 C 3.560165 2.418867 3.596525 10.362112 1.549720 13 C 4.629038 3.311613 4.122952 11.725941 1.531752 14 C 3.005537 5.364511 6.864060 10.068907 2.546298 15 C 1.296971 4.891881 6.460507 8.860591 2.528489 16 C 5.498529 4.146862 4.286411 12.850322 2.570504 17 C 5.439019 3.599686 4.424605 12.080384 2.544383 18 C 1.375573 5.977272 7.784102 6.859462 4.378855 19 C 6.829908 5.038111 4.734639 14.139404 3.860907 20 C 6.781397 4.586031 4.859884 13.430811 3.839489 21 C 6.055176 2.199263 1.323437 12.334715 3.505945 22 C 2.314529 6.419674 7.936227 7.769216 4.751673 23 C 7.359308 5.197680 4.985587 14.379802 4.327128 24 C 2.448262 6.698675 8.664250 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809752 4.038818 26 C 3.733891 7.902021 9.787760 4.832195 6.777294 27 C 2.826344 6.475890 8.609933 4.833400 5.519631 28 C 4.869045 8.759634 10.727538 3.509554 7.870323 29 C 4.210434 7.492826 9.660650 3.510672 6.812402 30 C 5.062384 8.579476 10.672154 2.592225 7.888489 31 C 6.457100 9.711887 11.821856 1.163351 9.204207 32 H 3.327824 4.926441 5.930674 10.929115 2.141651 33 H 2.984707 2.715734 4.210113 9.390208 2.164435 34 H 4.006460 3.298482 3.917984 11.021373 2.202751 35 H 2.762021 5.289914 7.049372 9.265169 2.817257 36 H 4.038942 5.458575 6.746752 11.018838 2.762237 37 H 3.254812 6.374604 7.828942 10.142604 3.496949 38 H 3.747766 1.949215 4.037703 9.598352 1.929525 39 H 5.196231 3.508272 4.763613 11.353378 2.707017 40 H 7.574470 5.860606 5.259339 14.997478 4.724718 41 H 7.517729 5.178754 5.468249 13.819574 4.711136 42 H 6.390445 3.226984 2.153410 12.946226 3.905673 43 H 3.358200 7.254512 8.675269 7.739529 5.764974 44 H 7.139376 2.102542 2.149113 11.998478 4.873257 45 H 4.092925 8.328576 10.065709 5.636323 7.080232 46 H 2.449507 5.703956 7.892009 5.655193 4.724454 47 H 5.836264 9.723338 11.632868 3.489454 8.857166 48 H 4.844463 7.616617 9.834355 3.491473 7.135331 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887634 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556422 3.638536 1.395847 3.606758 4.887931 18 C 3.664611 4.391996 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826876 20 C 4.736303 4.795441 2.440053 4.672056 6.148682 21 C 4.801589 2.524179 3.399569 5.990560 5.395923 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186953 6.519528 24 C 4.923101 5.511374 6.978104 5.317743 3.577391 25 C 5.569733 3.464775 4.004743 6.468799 6.134982 26 C 6.153052 6.667064 8.284595 6.581814 4.721999 27 C 5.197016 5.739630 6.963624 5.365320 4.113422 28 C 7.342568 7.790690 9.377595 7.654231 5.969711 29 C 6.558456 7.010426 8.228378 6.631787 5.498997 30 C 7.519751 7.943270 9.356032 7.678966 6.297372 31 C 8.893007 9.264975 10.649475 8.982339 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184003 2.615295 34 H 2.743732 1.088849 2.863494 4.219226 3.066962 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884112 2.130352 3.602694 4.903388 40 H 5.164054 5.049726 3.426894 5.648165 6.477661 41 H 5.618508 5.708878 3.426470 5.373877 7.003762 42 H 4.965359 2.862823 3.707331 6.236390 5.560429 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419687 4.447501 4.797089 7.182647 6.979107 45 H 6.339440 6.859000 8.567870 6.881366 4.849453 46 H 4.541333 5.120992 6.101641 4.615307 3.704765 47 H 8.284756 8.705064 10.370767 8.626202 6.868522 48 H 7.023324 7.435380 8.466950 6.967777 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095827 6.828483 4.139488 4.715402 22 C 6.643320 7.240932 1.373288 8.005496 8.520454 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875239 7.707174 1.467795 9.227314 9.083150 25 C 4.593748 4.088117 7.273506 5.190207 4.735625 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044980 7.455832 2.477827 9.343359 8.831464 28 C 10.286772 10.054020 3.777593 11.643890 11.437170 29 C 9.360568 8.614042 3.757830 10.638852 9.975593 30 C 10.406320 9.851858 4.267277 11.724804 11.227261 31 C 11.745571 11.060551 5.696124 13.047265 12.423224 32 H 2.754882 3.848760 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599308 5.447252 5.719866 34 H 2.911259 4.165836 4.695158 4.192883 5.161622 35 H 4.560454 3.809867 4.072293 5.582876 4.971211 36 H 3.376473 2.978584 5.339538 4.162210 3.832173 37 H 4.562154 4.610648 4.326326 5.529884 5.567500 38 H 3.982751 2.872306 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335983 4.593894 7.095303 3.970976 5.093087 43 H 7.561440 8.276809 2.219177 8.915177 9.544865 44 H 5.474721 4.613427 7.991497 5.950030 5.147263 45 H 9.242328 9.483056 2.740983 10.614336 10.832011 46 H 7.264324 6.481477 2.664157 8.516890 7.845685 47 H 11.229208 11.091937 4.655977 12.595952 12.474308 48 H 9.686974 8.682655 4.627605 10.907022 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711882 8.830621 0.000000 24 C 7.844011 2.536932 9.742247 0.000000 25 C 2.088776 7.646948 5.229353 7.989405 0.000000 26 C 8.942870 3.031958 11.056214 1.403336 9.161433 27 C 7.959577 3.767478 9.665124 1.403399 7.748995 28 C 9.986192 4.413396 12.144654 2.424900 9.992338 29 C 9.112865 4.950852 10.887350 2.425464 8.710054 30 C 10.065828 5.213671 12.071545 2.799734 9.789906 31 C 11.299295 6.618849 13.330884 4.228608 10.873276 32 H 4.795745 4.234698 4.850844 5.688860 5.923268 33 H 3.249443 3.771209 6.102927 4.611368 3.889071 34 H 2.646912 4.481982 5.145509 5.960041 4.132204 35 H 6.301965 4.868510 5.727058 4.860586 6.450386 36 H 5.962360 5.803519 4.328059 6.373982 6.413519 37 H 6.875239 4.699522 5.950569 5.373740 7.496198 38 H 3.673775 5.579375 5.080085 5.528072 3.133725 39 H 4.563263 7.204540 3.375758 7.307361 4.117122 40 H 4.626087 8.524116 2.163803 9.959940 5.920990 41 H 5.528892 9.387547 2.146254 9.745196 5.216011 42 H 1.080780 6.910111 4.801628 8.229441 3.148697 43 H 7.575064 1.081149 9.802908 2.946121 8.440433 44 H 3.133947 8.478230 5.777501 8.570712 1.081153 45 H 9.127117 2.741349 11.320249 2.164144 9.570449 46 H 7.298250 4.026472 8.742692 2.147549 6.978021 47 H 10.871465 5.079608 13.145594 3.409910 10.937029 48 H 9.411600 5.892241 11.021970 3.410703 8.778553 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510304 8.385451 33 H 5.716854 4.881161 6.806505 6.119019 6.982090 34 H 7.005530 6.401290 8.222840 7.712983 8.537687 35 H 6.182636 4.658034 7.120295 5.838369 6.975631 36 H 7.659277 6.337894 8.712957 7.571463 8.677671 37 H 6.512123 5.578452 7.609186 6.822860 7.747778 38 H 6.868406 5.147581 7.712170 6.221536 7.433785 39 H 8.701831 6.876633 9.572258 7.940958 9.237192 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132190 9.361910 12.046645 10.424371 11.727796 42 H 9.263505 8.506316 10.389201 9.717911 10.598518 43 H 2.930090 4.310248 4.261864 5.311688 5.293933 44 H 9.745320 8.179812 10.467795 9.021959 10.139109 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295782 3.306842 0.000000 34 H 9.899865 2.580934 1.778833 0.000000 35 H 8.215286 3.061753 4.278843 4.722918 0.000000 36 H 9.952634 2.503039 4.740265 4.524237 1.775893 37 H 9.054269 2.485512 4.903849 4.855916 1.774415 38 H 8.597635 4.033055 2.560414 3.472968 3.480696 39 H 10.376850 4.299987 4.507261 4.624590 3.483932 40 H 13.887845 4.520672 6.126479 4.665781 6.465093 41 H 12.858144 5.798296 6.571792 6.165770 5.526655 42 H 11.880068 4.722933 3.644497 2.545669 6.708013 43 H 6.628311 5.173742 4.587992 5.247681 5.931136 44 H 11.127796 6.856599 4.778549 5.183768 7.046709 45 H 4.583595 6.844425 5.935904 7.032752 6.641470 46 H 4.599186 5.558216 4.377782 5.886581 3.815858 47 H 2.672599 8.958692 7.704849 9.070989 8.136029 48 H 2.673289 8.038519 6.602111 8.237529 6.064611 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115726 4.659053 2.402310 0.000000 40 H 4.978533 6.192726 6.007487 4.954014 0.000000 41 H 4.495355 6.265497 4.738740 2.502601 4.302423 42 H 6.196410 7.013963 4.498288 5.230506 4.220454 43 H 6.849893 5.676922 6.556542 8.259588 9.368176 44 H 7.089116 8.242354 3.652965 4.475308 6.711768 45 H 7.968170 6.712061 7.407120 9.221829 11.202933 46 H 5.510540 4.979337 4.222144 5.847606 9.407386 47 H 9.698079 8.517412 8.749443 10.635283 13.285135 48 H 7.819013 7.243624 6.302760 7.904248 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422333 4.165623 9.274279 0.000000 45 H 11.588947 9.326879 2.285496 10.236664 0.000000 46 H 8.331787 7.907980 4.774915 7.380465 4.298010 47 H 13.104224 11.229849 4.720160 11.421560 2.460728 48 H 10.349790 10.106341 6.331256 8.969558 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573274804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030307453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2265 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000893 -0.000001635 -0.000001178 2 9 0.000000573 -0.000000849 0.000000737 3 9 -0.000000601 0.000000910 0.000001944 4 8 -0.000000444 0.000000650 0.000000278 5 7 0.000000145 -0.000000296 0.000001576 6 7 0.000000131 -0.000000303 -0.000000984 7 7 -0.000000022 0.000000169 0.000002000 8 7 0.000000186 -0.000000167 0.000002988 9 7 -0.000000645 0.000000660 -0.000002428 10 6 -0.000000004 0.000000016 0.000000632 11 6 0.000000111 -0.000000041 -0.000000561 12 6 0.000000472 -0.000000472 0.000000861 13 6 -0.000000063 0.000000362 0.000000694 14 6 -0.000000350 0.000000420 -0.000000999 15 6 0.000000272 -0.000000332 -0.000000835 16 6 0.000000161 -0.000000217 0.000001170 17 6 -0.000000672 0.000001016 0.000001022 18 6 0.000000376 -0.000000690 -0.000001427 19 6 -0.000000129 0.000000035 0.000001217 20 6 -0.000000844 0.000001154 0.000001534 21 6 0.000000756 -0.000000685 0.000002604 22 6 0.000000837 -0.000001151 -0.000001435 23 6 -0.000000150 0.000000771 0.000001584 24 6 0.000000188 -0.000000418 -0.000001651 25 6 0.000000074 0.000000153 0.000003053 26 6 0.000000337 -0.000000776 -0.000002147 27 6 -0.000000379 0.000000305 -0.000001279 28 6 0.000000159 -0.000000612 -0.000002083 29 6 -0.000000622 0.000000611 -0.000001663 30 6 -0.000000310 0.000000149 -0.000002027 31 6 -0.000000017 0.000000616 -0.000002465 32 1 0.000000320 -0.000000556 -0.000000463 33 1 0.000000403 -0.000000606 0.000000699 34 1 0.000000650 -0.000001054 0.000000806 35 1 -0.000000611 0.000000862 -0.000001033 36 1 -0.000000531 0.000000719 -0.000000758 37 1 -0.000000270 0.000000291 -0.000001674 38 1 -0.000000382 0.000000712 0.000001019 39 1 -0.000000826 0.000001358 0.000001013 40 1 0.000000341 -0.000000358 0.000001472 41 1 -0.000001070 0.000001744 0.000001699 42 1 0.000000739 -0.000001066 0.000002408 43 1 0.000001120 -0.000001737 -0.000001704 44 1 -0.000000307 0.000000654 0.000003278 45 1 0.000000761 -0.000001330 -0.000002299 46 1 -0.000000442 0.000000666 -0.000001060 47 1 0.000000482 -0.000000832 -0.000002666 48 1 -0.000000795 0.000001179 -0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001114 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 0.000000057 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.36D-11 DEPred=-1.19D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.72515196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.383072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645168 2.625602 2 9 0 -3.560376 -0.997007 1.758478 3 9 0 -6.956550 -0.901346 -1.468910 4 8 0 -0.770055 0.266299 -1.211806 5 7 0 -2.127394 1.985371 0.758405 6 7 0 1.553458 -1.072895 0.258507 7 7 0 -1.847134 2.694270 -0.356618 8 7 0 -3.715085 3.485923 0.629553 9 7 0 8.604781 0.948166 -1.738033 10 6 0 -1.495738 -0.219758 -0.106963 11 6 0 -0.874996 -1.587800 0.300833 12 6 0 -1.371137 0.792301 1.060017 13 6 0 -2.971511 -0.418708 -0.465822 14 6 0 -0.802839 -2.540087 -0.894107 15 6 0 0.486431 -1.413612 0.912340 16 6 0 -3.933700 -0.792070 0.472943 17 6 0 -3.419128 -0.218023 -1.772631 18 6 0 2.652037 -0.969289 1.079842 19 6 0 -5.274923 -0.960535 0.168034 20 6 0 -4.754774 -0.376507 -2.130768 21 6 0 -3.248238 2.459401 1.322222 22 6 0 2.407035 -1.242453 2.403199 23 6 0 -5.662758 -0.745289 -1.148017 24 6 0 3.938448 -0.572861 0.494682 25 6 0 -2.827815 3.582709 -0.387868 26 6 0 5.135992 -0.650190 1.222183 27 6 0 3.975480 -0.100777 -0.826414 28 6 0 6.337636 -0.258648 0.653751 29 6 0 5.171986 0.291949 -1.406201 30 6 0 6.360784 0.216269 -0.666381 31 6 0 7.597622 0.619526 -1.257396 32 1 0 -1.535693 -2.012697 1.063697 33 1 0 -0.318968 1.059873 1.182433 34 1 0 -1.749367 0.384440 1.996063 35 1 0 -0.130776 -2.138389 -1.653791 36 1 0 -1.793468 -2.675415 -1.336213 37 1 0 -0.427969 -3.516469 -0.576238 38 1 0 -0.979124 1.217288 -1.286403 39 1 0 -2.687009 0.064171 -2.521128 40 1 0 -5.989051 -1.246827 0.931415 41 1 0 -5.092949 -0.218789 -3.149147 42 1 0 -3.672722 2.036764 2.221820 43 1 0 3.089899 -1.218599 3.241060 44 1 0 -2.894388 4.325739 -1.170406 45 1 0 5.135258 -1.030900 2.238632 46 1 0 3.048548 -0.045002 -1.387182 47 1 0 7.260738 -0.322675 1.220820 48 1 0 5.194247 0.659144 -2.427308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550916 4.266663 6.300970 0.000000 5 N 4.998609 3.456611 6.051018 2.946066 0.000000 6 N 2.562269 5.329819 8.685255 3.058427 4.811607 7 N 5.874103 4.586322 6.346006 2.790428 1.350688 8 N 7.092989 4.625481 5.844551 4.736009 2.188384 9 N 9.346483 12.806261 15.673167 9.414320 11.067411 10 C 3.817440 2.889068 5.669209 1.408384 2.451621 11 C 2.840908 3.112077 6.370911 2.395155 3.813846 12 C 3.594528 2.912428 6.360877 2.408143 1.444407 13 C 4.996175 2.372488 4.137592 2.423248 2.826811 14 C 3.952449 4.125689 6.394063 2.824502 4.996500 15 C 1.749860 4.155256 7.831395 2.985440 4.290555 16 C 5.230962 1.354241 3.594490 3.737268 3.325419 17 C 6.230568 3.618770 3.615596 2.750760 3.595785 18 C 2.537307 6.249431 9.941112 4.299888 5.628170 19 C 6.549093 2.338913 2.347543 4.868563 4.351303 20 C 7.389895 4.115561 2.358248 4.139526 4.563871 21 C 5.881071 3.497785 5.730324 4.168019 1.341225 22 C 1.713114 6.007154 10.138359 5.043659 5.803899 23 C 7.500755 3.595982 1.342097 4.996591 4.856928 24 C 3.976586 7.616392 11.075405 5.078020 6.588516 25 C 7.018655 5.110504 6.190465 3.988963 2.087108 26 C 4.704941 8.719788 12.390910 6.453344 7.740675 27 C 4.965999 8.017108 10.980119 4.775288 6.641441 28 C 6.079131 9.986803 13.477913 7.367167 8.758042 29 C 6.285006 9.377140 12.187259 5.945276 7.799625 30 C 6.760636 10.285008 13.388223 7.151843 8.786859 31 C 8.185518 11.670886 14.634949 8.375254 10.025214 32 H 2.798280 2.369322 6.085630 3.310277 4.053130 33 H 3.249210 3.881921 7.411714 2.562346 2.075272 34 H 3.285840 2.290108 6.385455 3.356104 2.058563 35 H 4.398221 4.970763 6.939427 2.527162 5.177892 36 H 4.823018 3.939051 5.460984 3.117135 5.120728 37 H 3.893243 4.648715 7.089295 3.851013 5.910969 38 H 5.148887 4.564784 6.344410 0.976553 2.467734 39 H 6.424237 4.494874 4.502041 2.330213 3.841811 40 H 6.966785 2.577771 2.610933 5.841306 5.038793 41 H 8.342806 5.199921 2.600402 4.761933 5.377899 42 H 5.774146 3.071006 5.747826 4.832164 2.128912 43 H 2.450280 6.817133 11.100253 6.077185 6.606750 44 H 7.961968 6.111753 6.626665 4.581873 3.128245 45 H 4.438191 8.708945 12.648102 6.961391 8.002192 46 H 4.890282 7.381013 10.042011 3.835283 5.959558 47 H 6.784024 10.855428 14.481050 8.411790 9.678736 48 H 7.108605 9.844138 12.288024 6.099564 8.094076 6 7 8 9 10 6 N 0.000000 7 N 5.112136 0.000000 8 N 6.976965 2.255768 0.000000 9 N 7.602106 10.686427 12.799405 0.000000 10 C 3.187320 2.945737 4.381784 10.297812 0.000000 11 C 2.482803 4.439979 5.823815 10.022688 1.556649 12 C 3.560144 2.418866 3.596526 10.362061 1.549719 13 C 4.629034 3.311613 4.122972 11.725929 1.531753 14 C 3.005546 5.364508 6.864075 10.068934 2.546298 15 C 1.296971 4.891879 6.460507 8.860592 2.528490 16 C 5.498523 4.146866 4.286437 12.850306 2.570504 17 C 5.439021 3.599682 4.424624 12.080381 2.544383 18 C 1.375573 5.977259 7.784081 6.859462 4.378851 19 C 6.829905 5.038114 4.734669 14.139392 3.860908 20 C 6.781400 4.586028 4.859907 13.430812 3.839489 21 C 6.055154 2.199263 1.323437 12.334628 3.505954 22 C 2.314530 6.419683 7.936228 7.769213 4.751679 23 C 7.359308 5.197679 4.985614 14.379798 4.327128 24 C 2.448262 6.698643 8.664207 5.391958 5.478780 25 C 6.425575 1.323645 1.353425 11.809658 4.038824 26 C 3.733885 7.902030 9.787758 4.832196 6.777296 27 C 2.826350 6.475788 8.609823 4.833401 5.519601 28 C 4.869042 8.759625 10.727516 3.509555 7.870321 29 C 4.210439 7.492718 9.660528 3.510672 6.812372 30 C 5.062385 8.579415 10.672076 2.592226 7.888473 31 C 6.457102 9.711817 11.821766 1.163351 9.204189 32 H 3.327824 4.926441 5.930688 10.929118 2.141651 33 H 2.984680 2.715736 4.210108 9.390149 2.164436 34 H 4.006443 3.298482 3.917984 11.021327 2.202749 35 H 2.762030 5.289909 7.049384 9.265198 2.817258 36 H 4.038950 5.458571 6.746772 11.018865 2.762236 37 H 3.254829 6.374601 7.828956 10.142649 3.496949 38 H 3.747754 1.949209 4.037706 9.598315 1.929526 39 H 5.196234 3.508264 4.763624 11.353379 2.707016 40 H 7.574464 5.860610 5.259370 14.997463 4.724718 41 H 7.517734 5.178749 5.468269 13.819581 4.711137 42 H 6.390426 3.226985 2.153410 12.946142 3.905686 43 H 3.358199 7.254524 8.675270 7.739520 5.764981 44 H 7.139354 2.102542 2.149113 11.998379 4.873262 45 H 4.092914 8.328626 10.065754 5.636325 7.080245 46 H 2.449520 5.703803 7.891855 5.655193 4.724408 47 H 5.836259 9.723354 11.632872 3.489455 8.857171 48 H 4.844471 7.616465 9.834189 3.491472 7.135291 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063791 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165198 3.069465 1.395166 3.837536 4.485192 17 C 3.556424 3.638533 1.395847 3.606766 4.887935 18 C 3.664611 4.391983 5.858029 4.277856 2.217054 19 C 4.446397 4.371226 2.449705 4.860315 5.826875 20 C 4.736306 4.795438 2.440053 4.672066 6.148685 21 C 4.801598 2.524180 3.399587 5.990573 5.395923 22 C 3.912920 4.496548 6.151308 4.781148 2.437350 23 C 5.072638 5.065334 2.795507 5.186963 6.519529 24 C 4.923101 5.511348 6.978098 5.317755 3.577390 25 C 5.569737 3.464775 4.004756 6.468805 6.134981 26 C 6.153047 6.667069 8.284597 6.581801 4.721995 27 C 5.197022 5.739558 6.963604 5.365366 4.113425 28 C 7.342565 7.790682 9.377594 7.654228 5.969708 29 C 6.558462 7.010352 8.228359 6.631833 5.499000 30 C 7.519753 7.943227 9.356022 7.678988 6.297372 31 C 8.893010 9.264928 10.649464 8.982365 7.707817 32 H 1.094997 2.809823 2.634729 2.155971 2.114426 33 H 2.845445 1.092538 3.455276 4.184001 2.615290 34 H 2.743731 1.088849 2.863487 4.219225 3.066960 35 H 2.162769 4.182366 3.526803 1.090940 2.737020 36 H 2.169428 4.236193 2.690370 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781910 3.728802 39 H 3.738430 3.884108 2.130351 3.602701 4.903394 40 H 5.164054 5.049724 3.426894 5.648172 6.477657 41 H 5.618512 5.708874 3.426470 5.373888 7.003767 42 H 4.965372 2.862826 3.707352 6.236409 5.560431 43 H 4.949913 5.357378 7.149929 5.830896 3.498430 44 H 6.419690 4.447501 4.797100 7.182652 6.979106 45 H 6.339428 6.859035 8.567878 6.881329 4.849444 46 H 4.541345 5.120885 6.101611 4.615382 3.704773 47 H 8.284751 8.705073 10.370772 8.626188 6.868518 48 H 7.023334 7.435283 8.466923 6.967842 6.132952 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616016 6.749819 0.000000 19 C 1.385723 2.785943 7.979233 0.000000 20 C 2.761552 1.391879 8.094459 2.428196 0.000000 21 C 3.429751 4.095841 6.828463 4.139512 4.715418 22 C 6.643317 7.240939 1.373287 8.005493 8.520460 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875230 7.707175 1.467794 9.227307 9.083152 25 C 4.593764 4.088127 7.273489 5.190225 4.735638 26 C 9.101693 9.074457 2.508410 10.468749 10.447222 27 C 8.044958 7.455824 2.477827 9.343343 8.831461 28 C 10.286767 10.054026 3.777593 11.643886 11.437176 29 C 9.360545 8.614035 3.757829 10.638836 9.975590 30 C 10.406306 9.851857 4.267277 11.724794 11.227263 31 C 11.745555 11.060549 5.696124 13.047255 12.423226 32 H 2.754879 3.848758 4.315790 3.986363 4.821225 33 H 4.123028 4.469499 3.599290 5.447251 5.719866 34 H 2.911250 4.165828 4.695147 4.192874 5.161613 35 H 4.560461 3.809880 4.072296 5.582887 4.971226 36 H 3.376482 2.978592 5.339541 4.162223 3.832184 37 H 4.562157 4.610655 4.326334 5.529891 5.567510 38 H 3.982755 2.872308 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522303 3.870260 2.149937 40 H 2.154406 3.869730 8.646818 1.083833 3.414361 41 H 3.846042 2.167134 8.856207 3.403966 1.084588 42 H 3.336013 4.593911 7.095284 3.971006 5.093107 43 H 7.561438 8.276817 2.219176 8.915174 9.544870 44 H 5.474736 4.613437 7.991481 5.950047 5.147276 45 H 9.242331 9.483065 2.740981 10.614338 10.832018 46 H 7.264294 6.481461 2.664158 8.516869 7.845677 47 H 11.229208 11.091946 4.655976 12.595953 12.474317 48 H 9.686945 8.682642 4.627605 10.907001 10.007174 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711902 8.830621 0.000000 24 C 7.843971 2.536930 9.742246 0.000000 25 C 2.088776 7.646954 5.229369 7.989366 0.000000 26 C 8.942868 3.031960 11.056216 1.403335 9.161437 27 C 7.959476 3.767472 9.665116 1.403399 7.748885 28 C 9.986172 4.413396 12.144655 2.424899 9.992322 29 C 9.112756 4.950846 10.887342 2.425463 8.709933 30 C 10.065758 5.213667 12.071542 2.799733 9.789833 31 C 11.299215 6.618846 13.330880 4.228608 10.873191 32 H 4.795759 4.234696 4.850842 5.688860 5.923275 33 H 3.249438 3.771215 6.102926 4.611335 3.889070 34 H 2.646911 4.481989 5.145498 5.960018 4.132203 35 H 6.301975 4.868507 5.727072 4.860597 6.450391 36 H 5.962379 5.803517 4.328072 6.373991 6.413528 37 H 6.875251 4.699516 5.950578 5.373760 7.496204 38 H 3.673778 5.579388 5.080087 5.528057 3.133726 39 H 4.563271 7.204551 3.375758 7.307366 4.117127 40 H 4.626112 8.524109 2.163803 9.959930 5.921008 41 H 5.528905 9.387555 2.146254 9.745203 5.216021 42 H 1.080780 6.910110 4.801652 8.229402 3.148696 43 H 7.575064 1.081149 9.802909 2.946117 8.440440 44 H 3.133947 8.478237 5.777517 8.570674 1.081153 45 H 9.127158 2.741356 11.320252 2.164143 9.570498 46 H 7.298110 4.026465 8.742680 2.147550 6.977862 47 H 10.871468 5.079611 13.145598 3.409910 10.937039 48 H 9.411453 5.892234 11.021959 3.410703 8.778384 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411598 1.403151 1.402249 0.000000 31 C 3.717542 3.718131 2.451783 2.452174 1.428875 32 H 6.811236 6.131964 8.076760 7.510310 8.385452 33 H 5.716860 4.881071 6.806495 6.118930 6.982038 34 H 7.005536 6.401226 8.222834 7.712917 8.537649 35 H 6.182622 4.658085 7.120291 5.838419 6.975654 36 H 7.659265 6.337934 8.712954 7.571505 8.677691 37 H 6.512107 5.578522 7.609185 6.822931 7.747815 38 H 6.868416 5.147523 7.712170 6.221476 7.433755 39 H 8.701841 6.876629 9.572266 7.940954 9.237195 40 H 11.144824 10.183087 12.369350 11.506565 12.538422 41 H 11.132199 9.361913 12.046655 10.424375 11.727804 42 H 9.263501 8.506222 10.389179 9.717808 10.598451 43 H 2.930094 4.310235 4.261863 5.311675 5.293925 44 H 9.745325 8.179698 10.467780 9.021832 10.139033 45 H 1.085408 3.406570 2.133996 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150091 3.399813 47 H 2.149840 3.877284 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784351 0.000000 33 H 8.295726 3.306842 0.000000 34 H 9.899822 2.580936 1.778833 0.000000 35 H 8.215313 3.061753 4.278839 4.722916 0.000000 36 H 9.952659 2.503040 4.740264 4.524237 1.775893 37 H 9.054311 2.485512 4.903846 4.855916 1.774415 38 H 8.597601 4.033056 2.560417 3.472966 3.480695 39 H 10.376853 4.299985 4.507261 4.624582 3.483944 40 H 13.887831 4.520669 6.126477 4.665771 6.465103 41 H 12.858152 5.798295 6.571792 6.165761 5.526672 42 H 11.879991 4.722952 3.644491 2.545670 6.708028 43 H 6.628302 5.173742 4.588001 5.247690 5.931132 44 H 11.127706 6.856605 4.778548 5.183767 7.046712 45 H 4.583597 6.844412 5.935947 7.032787 6.641431 46 H 4.599187 5.558228 4.377651 5.886489 3.815947 47 H 2.672600 8.958687 7.704859 9.070999 8.136012 48 H 2.673289 8.038529 6.601996 8.237442 6.064684 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818357 0.000000 39 H 3.115729 4.659060 2.402310 0.000000 40 H 4.978546 6.192731 6.007491 4.954014 0.000000 41 H 4.495366 6.265507 4.738742 2.502603 4.302423 42 H 6.196437 7.013982 4.498293 5.230517 4.220485 43 H 6.849891 5.676915 6.556555 8.259599 9.368168 44 H 7.089123 8.242359 3.652965 4.475312 6.711787 45 H 7.968135 6.712007 7.407151 9.221841 11.202932 46 H 5.510606 4.979446 4.222046 5.847594 9.407362 47 H 9.698064 8.517392 8.749457 10.635295 13.285132 48 H 7.819075 7.243723 6.302675 7.904239 11.831310 41 42 43 44 45 41 H 0.000000 42 H 5.995985 0.000000 43 H 10.430405 7.574251 0.000000 44 H 5.422344 4.165623 9.274287 0.000000 45 H 11.588955 9.326916 2.285516 10.236715 0.000000 46 H 8.331787 7.907852 4.774900 7.380301 4.298009 47 H 13.104235 11.229850 4.720165 11.421572 2.460730 48 H 10.349793 10.106205 6.331240 8.969378 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865552 0.0629287 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572964240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029997715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000860 -0.000001010 -0.000000944 2 9 0.000000643 -0.000000849 0.000000762 3 9 -0.000000356 0.000000930 0.000001988 4 8 -0.000000300 0.000000610 0.000000708 5 7 0.000000645 -0.000000529 0.000002208 6 7 -0.000000008 0.000000025 -0.000001182 7 7 -0.000000150 0.000000308 0.000002191 8 7 0.000000499 -0.000000395 0.000003378 9 7 -0.000000541 0.000000703 -0.000002453 10 6 -0.000000097 0.000000191 0.000000084 11 6 0.000000008 -0.000000334 -0.000000434 12 6 0.000000287 -0.000000671 0.000001011 13 6 -0.000000312 0.000000192 0.000001095 14 6 -0.000000368 0.000000575 -0.000001059 15 6 0.000000344 -0.000000790 -0.000000979 16 6 0.000000142 -0.000000078 0.000000610 17 6 -0.000000504 0.000000938 0.000001202 18 6 0.000000355 -0.000000553 -0.000001363 19 6 0.000000331 -0.000000001 0.000001557 20 6 -0.000000548 0.000001304 0.000001353 21 6 0.000000153 -0.000000477 0.000002071 22 6 0.000000782 -0.000001617 -0.000001531 23 6 -0.000000856 0.000000621 0.000001622 24 6 0.000000147 -0.000000280 -0.000001599 25 6 -0.000000205 0.000000436 0.000002531 26 6 0.000000442 -0.000000770 -0.000002038 27 6 -0.000000126 0.000000313 -0.000001510 28 6 0.000000335 -0.000000412 -0.000002452 29 6 -0.000000424 0.000000585 -0.000001645 30 6 -0.000000255 0.000000182 -0.000002016 31 6 -0.000000594 0.000000360 -0.000002189 32 1 0.000000336 -0.000000496 -0.000000527 33 1 0.000000514 -0.000000661 0.000000662 34 1 0.000000815 -0.000000936 0.000000867 35 1 -0.000000615 0.000000829 -0.000001063 36 1 -0.000000489 0.000000731 -0.000000743 37 1 -0.000000270 0.000000295 -0.000001641 38 1 -0.000000467 0.000000624 0.000000954 39 1 -0.000000920 0.000001377 0.000000926 40 1 0.000000239 -0.000000356 0.000001397 41 1 -0.000001102 0.000001753 0.000001623 42 1 0.000000978 -0.000001136 0.000002283 43 1 0.000001060 -0.000001849 -0.000001638 44 1 -0.000000278 0.000000682 0.000003294 45 1 0.000000789 -0.000001258 -0.000002283 46 1 -0.000000500 0.000000612 -0.000001049 47 1 0.000000387 -0.000000805 -0.000002649 48 1 -0.000000802 0.000001086 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000078 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.73D-11 DEPred=-3.38D-11 R=-5.11D-01 Trust test=-5.11D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.08933968D-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: 0.42783 0.57217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 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-0.00000 -0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D100 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00001 0.00000 -0.00001 0.02390 D103 0.00832 0.00000 -0.00000 0.00000 -0.00000 0.00832 D104 -3.12002 -0.00000 -0.00000 0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 -0.00000 0.00000 -0.00671 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 0.00000 3.12421 D112 -0.01094 0.00000 0.00000 -0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-4.115026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645145 2.625602 2 9 0 -3.560380 -0.997015 1.758471 3 9 0 -6.956542 -0.901352 -1.468930 4 8 0 -0.770053 0.266321 -1.211792 5 7 0 -2.127408 1.985371 0.758428 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847149 2.694282 -0.356587 8 7 0 -3.715117 3.485904 0.629575 9 7 0 8.604795 0.948119 -1.738050 10 6 0 -1.495738 -0.219748 -0.106957 11 6 0 -0.874993 -1.587790 0.300830 12 6 0 -1.371144 0.792302 1.060032 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802832 -2.540069 -0.894117 15 6 0 0.486434 -1.413602 0.912338 16 6 0 -3.933700 -0.792073 0.472936 17 6 0 -3.419122 -0.218010 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960543 0.168020 20 6 0 -4.754766 -0.376498 -2.130776 21 6 0 -3.248264 2.459381 1.322239 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745291 -1.148031 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827841 3.582709 -0.387838 26 6 0 5.135991 -0.650148 1.222195 27 6 0 3.975494 -0.100829 -0.826435 28 6 0 6.337637 -0.258617 0.653759 29 6 0 5.172002 0.291885 -1.406227 30 6 0 6.360793 0.216246 -0.666392 31 6 0 7.597634 0.619490 -1.257411 32 1 0 -1.535689 -2.012695 1.063690 33 1 0 -0.318977 1.059879 1.182449 34 1 0 -1.749372 0.384433 1.996075 35 1 0 -0.130771 -2.138363 -1.653799 36 1 0 -1.793460 -2.675397 -1.336224 37 1 0 -0.427959 -3.516451 -0.576255 38 1 0 -0.979129 1.217310 -1.286385 39 1 0 -2.687001 0.064192 -2.521125 40 1 0 -5.989051 -1.246843 0.931397 41 1 0 -5.092937 -0.218775 -3.149155 42 1 0 -3.672749 2.036731 2.221830 43 1 0 3.089898 -1.218585 3.241061 44 1 0 -2.894416 4.325745 -1.170371 45 1 0 5.135250 -1.030814 2.238661 46 1 0 3.048567 -0.045085 -1.387215 47 1 0 7.260734 -0.322612 1.220841 48 1 0 5.194270 0.659038 -2.427348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550903 4.266662 6.300971 0.000000 5 N 4.998591 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058428 4.811620 7 N 5.874085 4.586317 6.346006 2.790431 1.350688 8 N 7.092973 4.625464 5.844534 4.736006 2.188384 9 N 9.346484 12.806275 15.673168 9.414328 11.067452 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395155 3.813846 12 C 3.594511 2.912426 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826810 14 C 3.952457 4.125689 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249437 9.941112 4.299885 5.628178 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563873 21 C 5.881055 3.497769 5.730312 4.168015 1.341226 22 C 1.713114 6.007158 10.138358 5.043650 5.803895 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616401 11.075405 5.078021 6.588534 25 C 7.018638 5.110492 6.190456 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453337 7.740672 27 C 4.966001 8.017125 10.980121 4.775303 6.641494 28 C 6.079131 9.986809 13.477912 7.367163 8.758049 29 C 6.285008 9.377157 12.187261 5.945291 7.799681 30 C 6.760637 10.285020 13.388223 7.151849 8.786892 31 C 8.185519 11.670900 14.634949 8.375261 10.025252 32 H 2.798283 2.369324 6.085630 3.310276 4.053128 33 H 3.249192 3.881921 7.411715 2.562342 2.075272 34 H 3.285822 2.290110 6.385462 3.356103 2.058564 35 H 4.398227 4.970762 6.939418 2.527164 5.177893 36 H 4.823023 3.939049 5.460976 3.117138 5.120727 37 H 3.893256 4.648716 7.089288 3.851013 5.910969 38 H 5.148874 4.564782 6.344409 0.976553 2.467736 39 H 6.424230 4.494874 4.502040 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038790 41 H 8.342801 5.199921 2.600402 4.761934 5.377902 42 H 5.774129 3.070984 5.747812 4.832159 2.128911 43 H 2.450279 6.817137 11.100252 6.077176 6.606745 44 H 7.961951 6.111742 6.626655 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961379 8.002166 46 H 4.890283 7.381035 10.042016 3.835310 5.959635 47 H 6.784024 10.855430 14.481048 8.411782 9.678730 48 H 7.108607 9.844160 12.288028 6.099586 8.094152 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686471 12.799463 0.000000 10 C 3.187325 2.945738 4.381778 10.297823 0.000000 11 C 2.482803 4.439980 5.823809 10.022687 1.556649 12 C 3.560156 2.418867 3.596525 10.362090 1.549720 13 C 4.629036 3.311613 4.122959 11.725936 1.531752 14 C 3.005541 5.364510 6.864065 10.068919 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146863 4.286420 12.850315 2.570504 17 C 5.439020 3.599685 4.424612 12.080383 2.544383 18 C 1.375573 5.977267 7.784093 6.859462 4.378853 19 C 6.829907 5.038112 4.734650 14.139399 3.860908 20 C 6.781399 4.586030 4.859893 13.430812 3.839489 21 C 6.055166 2.199263 1.323437 12.334679 3.505948 22 C 2.314530 6.419678 7.936228 7.769215 4.751676 23 C 7.359308 5.197679 4.985597 14.379801 4.327128 24 C 2.448262 6.698662 8.664232 5.391958 5.478786 25 C 6.425588 1.323645 1.353426 11.809713 4.038820 26 C 3.733888 7.902026 9.787760 4.832195 6.777295 27 C 2.826346 6.475846 8.609886 4.833401 5.519618 28 C 4.869044 8.759631 10.727530 3.509554 7.870322 29 C 4.210436 7.492779 9.660598 3.510672 6.812389 30 C 5.062384 8.579450 10.672121 2.592225 7.888482 31 C 6.457101 9.711857 11.821818 1.163351 9.204199 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984695 2.715735 4.210111 9.390182 2.164436 34 H 4.006452 3.298482 3.917984 11.021353 2.202750 35 H 2.762025 5.289912 7.049377 9.265182 2.817258 36 H 4.038946 5.458573 6.746759 11.018850 2.762237 37 H 3.254820 6.374603 7.828948 10.142623 3.496949 38 H 3.747761 1.949212 4.037704 9.598337 1.929526 39 H 5.196232 3.508269 4.763618 11.353379 2.707017 40 H 7.574467 5.860607 5.259350 14.997472 4.724718 41 H 7.517731 5.178752 5.468257 13.819578 4.711136 42 H 6.390436 3.226984 2.153410 12.946190 3.905678 43 H 3.358199 7.254518 8.675270 7.739525 5.764977 44 H 7.139367 2.102542 2.149113 11.998437 4.873259 45 H 4.092920 8.328599 10.065729 5.636324 7.080238 46 H 2.449513 5.703890 7.891942 5.655194 4.724434 47 H 5.836262 9.723346 11.632871 3.489455 8.857168 48 H 4.844467 7.616551 9.834284 3.491473 7.135313 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485193 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391990 5.858030 4.277854 2.217055 19 C 4.446396 4.371227 2.449705 4.860310 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511363 6.978102 5.317748 3.577390 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153049 6.667066 8.284596 6.581808 4.721997 27 C 5.197019 5.739598 6.963615 5.365340 4.113423 28 C 7.342567 7.790686 9.377595 7.654230 5.969709 29 C 6.558458 7.010394 8.228370 6.631807 5.498999 30 C 7.519752 7.943251 9.356027 7.678975 6.297372 31 C 8.893009 9.264955 10.649471 8.982350 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863492 4.219225 3.066960 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164054 5.049725 3.426894 5.648168 6.477660 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707339 6.236397 5.560429 43 H 4.949912 5.357373 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797093 7.182649 6.979107 45 H 6.339435 6.859015 8.567874 6.881350 4.849449 46 H 4.541339 5.120945 6.101628 4.615340 3.704769 47 H 8.284754 8.705068 10.370769 8.626196 6.868520 48 H 7.023329 7.435338 8.466939 6.967806 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095833 6.828474 4.139497 4.715408 22 C 6.643318 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707175 1.467794 9.227310 9.083151 25 C 4.593754 4.088121 7.273499 5.190213 4.735630 26 C 9.101694 9.074454 2.508410 10.468749 10.447218 27 C 8.044970 7.455828 2.477827 9.343352 8.831463 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360558 8.614039 3.757829 10.638845 9.975592 30 C 10.406314 9.851858 4.267277 11.724799 11.227262 31 C 11.745564 11.060551 5.696124 13.047261 12.423226 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599300 5.447252 5.719866 34 H 2.911256 4.165833 4.695152 4.192879 5.161619 35 H 4.560457 3.809873 4.072294 5.582881 4.971217 36 H 3.376477 2.978587 5.339539 4.162216 3.832177 37 H 4.562156 4.610650 4.326330 5.529887 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335994 4.593900 7.095294 3.970987 5.093095 43 H 7.561439 8.276812 2.219177 8.915175 9.544867 44 H 5.474726 4.613431 7.991490 5.950036 5.147268 45 H 9.242329 9.483060 2.740982 10.614337 10.832014 46 H 7.264310 6.481470 2.664157 8.516881 7.845681 47 H 11.229208 11.091941 4.655976 12.595952 12.474312 48 H 9.686961 8.682649 4.627605 10.907013 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843994 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229359 7.989389 0.000000 26 C 8.942869 3.031959 11.056215 1.403336 9.161436 27 C 7.959533 3.767475 9.665120 1.403399 7.748948 28 C 9.986184 4.413396 12.144655 2.424900 9.992332 29 C 9.112818 4.950850 10.887346 2.425464 8.710002 30 C 10.065798 5.213669 12.071544 2.799734 9.789876 31 C 11.299261 6.618848 13.330883 4.228608 10.873240 32 H 4.795750 4.234697 4.850842 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611353 3.889071 34 H 2.646912 4.481984 5.145505 5.960030 4.132204 35 H 6.301969 4.868509 5.727064 4.860590 6.450388 36 H 5.962367 5.803518 4.328065 6.373986 6.413523 37 H 6.875243 4.699519 5.950573 5.373749 7.496200 38 H 3.673776 5.579381 5.080086 5.528066 3.133726 39 H 4.563266 7.204545 3.375758 7.307363 4.117125 40 H 4.626096 8.524112 2.163803 9.959935 5.920996 41 H 5.528897 9.387551 2.146254 9.745199 5.216015 42 H 1.080780 6.910110 4.801637 8.229424 3.148696 43 H 7.575064 1.081149 9.802908 2.946120 8.440436 44 H 3.133947 8.478234 5.777507 8.570696 1.081153 45 H 9.127135 2.741352 11.320250 2.164144 9.570471 46 H 7.298189 4.026469 8.742687 2.147550 6.977952 47 H 10.871467 5.079610 13.145596 3.409910 10.937034 48 H 9.411536 5.892238 11.021966 3.410703 8.778480 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716856 4.881121 6.806501 6.118980 6.982067 34 H 7.005532 6.401261 8.222836 7.712954 8.537670 35 H 6.182630 4.658057 7.120293 5.838391 6.975641 36 H 7.659272 6.337912 8.712956 7.571482 8.677680 37 H 6.512116 5.578482 7.609185 6.822891 7.747794 38 H 6.868411 5.147556 7.712171 6.221510 7.433773 39 H 8.701836 6.876631 9.572262 7.940956 9.237194 40 H 11.144827 10.183098 12.369353 11.506576 12.538429 41 H 11.132194 9.361911 12.046649 10.424373 11.727800 42 H 9.263503 8.506275 10.389192 9.717866 10.598489 43 H 2.930092 4.310242 4.261863 5.311682 5.293930 44 H 9.745323 8.179763 10.467790 9.021905 10.139077 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295757 3.306842 0.000000 34 H 9.899846 2.580935 1.778833 0.000000 35 H 8.215298 3.061753 4.278841 4.722917 0.000000 36 H 9.952645 2.503040 4.740265 4.524237 1.775893 37 H 9.054288 2.485512 4.903848 4.855916 1.774415 38 H 8.597621 4.033056 2.560415 3.472967 3.480695 39 H 10.376852 4.299986 4.507261 4.624587 3.483937 40 H 13.887839 4.520671 6.126478 4.665777 6.465098 41 H 12.858148 5.798295 6.571792 6.165767 5.526662 42 H 11.880035 4.722940 3.644495 2.545670 6.708019 43 H 6.628307 5.173742 4.587996 5.247684 5.931134 44 H 11.127759 6.856602 4.778549 5.183768 7.046710 45 H 4.583596 6.844420 5.935922 7.032766 6.641453 46 H 4.599187 5.558221 4.377724 5.886540 3.815897 47 H 2.672600 8.958690 7.704853 9.070993 8.136022 48 H 2.673289 8.038523 6.602060 8.237491 6.064643 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659055 2.402310 0.000000 40 H 4.978539 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196420 7.013970 4.498290 5.230510 4.220465 43 H 6.849892 5.676919 6.556548 8.259593 9.368172 44 H 7.089119 8.242356 3.652965 4.475310 6.711775 45 H 7.968155 6.712037 7.407134 9.221834 11.202932 46 H 5.510569 4.979385 4.222101 5.847601 9.407376 47 H 9.698072 8.517403 8.749450 10.635289 13.285134 48 H 7.819040 7.243668 6.302723 7.904244 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422338 4.165623 9.274283 0.000000 45 H 11.588951 9.326895 2.285505 10.236687 0.000000 46 H 8.331787 7.907923 4.774908 7.380394 4.298010 47 H 13.104229 11.229850 4.720162 11.421566 2.460729 48 H 10.349792 10.106282 6.331249 8.969480 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573714166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030747096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3348 2944. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000877 -0.000001423 -0.000001112 2 9 0.000000598 -0.000000849 0.000000731 3 9 -0.000000494 0.000000917 0.000001966 4 8 -0.000000396 0.000000634 0.000000439 5 7 0.000000447 -0.000000403 0.000001728 6 7 0.000000090 -0.000000191 -0.000001048 7 7 -0.000000099 0.000000237 0.000002118 8 7 0.000000365 -0.000000160 0.000003049 9 7 -0.000000543 0.000000706 -0.000002465 10 6 -0.000000016 0.000000085 0.000000428 11 6 0.000000100 -0.000000153 -0.000000477 12 6 0.000000377 -0.000000523 0.000000905 13 6 -0.000000116 0.000000305 0.000000840 14 6 -0.000000359 0.000000463 -0.000001007 15 6 0.000000256 -0.000000491 -0.000000878 16 6 0.000000139 -0.000000185 0.000001036 17 6 -0.000000642 0.000000990 0.000001036 18 6 0.000000398 -0.000000646 -0.000001374 19 6 0.000000024 0.000000024 0.000001322 20 6 -0.000000759 0.000001202 0.000001488 21 6 0.000000483 -0.000000618 0.000002419 22 6 0.000000819 -0.000001300 -0.000001512 23 6 -0.000000394 0.000000727 0.000001566 24 6 0.000000130 -0.000000372 -0.000001648 25 6 -0.000000098 0.000000211 0.000002898 26 6 0.000000422 -0.000000768 -0.000002116 27 6 -0.000000253 0.000000324 -0.000001384 28 6 0.000000246 -0.000000506 -0.000002324 29 6 -0.000000478 0.000000603 -0.000001606 30 6 -0.000000205 0.000000179 -0.000002047 31 6 -0.000000476 0.000000435 -0.000002249 32 1 0.000000327 -0.000000531 -0.000000500 33 1 0.000000446 -0.000000626 0.000000686 34 1 0.000000704 -0.000001018 0.000000847 35 1 -0.000000603 0.000000857 -0.000001058 36 1 -0.000000524 0.000000724 -0.000000758 37 1 -0.000000273 0.000000300 -0.000001665 38 1 -0.000000422 0.000000682 0.000000993 39 1 -0.000000854 0.000001367 0.000000983 40 1 0.000000304 -0.000000358 0.000001448 41 1 -0.000001073 0.000001747 0.000001684 42 1 0.000000809 -0.000001115 0.000002405 43 1 0.000001098 -0.000001778 -0.000001672 44 1 -0.000000288 0.000000649 0.000003300 45 1 0.000000765 -0.000001305 -0.000002278 46 1 -0.000000464 0.000000642 -0.000001055 47 1 0.000000412 -0.000000823 -0.000002661 48 1 -0.000000810 0.000001131 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000016 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= -3.18D-11 DEPred=-4.12D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.26191509D-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= 2.08477944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 -0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00000 -0.00000 3.12567 D5 -2.84975 -0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 -0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 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D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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=-6.303405D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645152 2.625602 2 9 0 -3.560379 -0.997013 1.758472 3 9 0 -6.956544 -0.901351 -1.468925 4 8 0 -0.770053 0.266316 -1.211795 5 7 0 -2.127404 1.985371 0.758423 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847145 2.694279 -0.356594 8 7 0 -3.715109 3.485909 0.629570 9 7 0 8.604791 0.948132 -1.738045 10 6 0 -1.495738 -0.219750 -0.106958 11 6 0 -0.874994 -1.587793 0.300830 12 6 0 -1.371142 0.792302 1.060029 13 6 0 -2.971509 -0.418703 -0.465822 14 6 0 -0.802834 -2.540073 -0.894115 15 6 0 0.486433 -1.413605 0.912339 16 6 0 -3.933700 -0.792072 0.472938 17 6 0 -3.419124 -0.218013 -1.772633 18 6 0 2.652039 -0.969283 1.079841 19 6 0 -5.274921 -0.960541 0.168023 20 6 0 -4.754768 -0.376500 -2.130774 21 6 0 -3.248257 2.459386 1.322235 22 6 0 2.407036 -1.242442 2.403199 23 6 0 -5.662754 -0.745290 -1.148027 24 6 0 3.938452 -0.572861 0.494680 25 6 0 -2.827834 3.582709 -0.387846 26 6 0 5.135991 -0.650157 1.222193 27 6 0 3.975491 -0.100818 -0.826431 28 6 0 6.337636 -0.258624 0.653757 29 6 0 5.171998 0.291900 -1.406221 30 6 0 6.360791 0.216252 -0.666390 31 6 0 7.597631 0.619499 -1.257407 32 1 0 -1.535690 -2.012695 1.063691 33 1 0 -0.318974 1.059877 1.182445 34 1 0 -1.749371 0.384435 1.996073 35 1 0 -0.130772 -2.138369 -1.653797 36 1 0 -1.793462 -2.675401 -1.336222 37 1 0 -0.427962 -3.516456 -0.576251 38 1 0 -0.979128 1.217304 -1.286389 39 1 0 -2.687003 0.064186 -2.521126 40 1 0 -5.989051 -1.246839 0.931401 41 1 0 -5.092939 -0.218779 -3.149153 42 1 0 -3.672743 2.036739 2.221828 43 1 0 3.089898 -1.218589 3.241061 44 1 0 -2.894408 4.325744 -1.170379 45 1 0 5.135252 -1.030833 2.238655 46 1 0 3.048562 -0.045067 -1.387207 47 1 0 7.260734 -0.322625 1.220836 48 1 0 5.194265 0.659062 -2.427339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550906 4.266662 6.300970 0.000000 5 N 4.998596 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329824 8.685254 3.058427 4.811616 7 N 5.874090 4.586318 6.346006 2.790430 1.350688 8 N 7.092977 4.625468 5.844539 4.736006 2.188384 9 N 9.346484 12.806271 15.673167 9.414326 11.067440 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594515 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125689 6.394057 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249436 9.941112 4.299886 5.628176 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881059 3.497773 5.730315 4.168016 1.341226 22 C 1.713114 6.007157 10.138358 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616399 11.075404 5.078021 6.588529 25 C 7.018642 5.110495 6.190458 3.988962 2.087109 26 C 4.704941 8.719791 12.390909 6.453339 7.740672 27 C 4.966000 8.017120 10.980120 4.775299 6.641481 28 C 6.079131 9.986807 13.477912 7.367164 8.758046 29 C 6.285008 9.377153 12.187261 5.945287 7.799667 30 C 6.760637 10.285017 13.388223 7.151847 8.786884 31 C 8.185519 11.670896 14.634949 8.375258 10.025242 32 H 2.798282 2.369324 6.085630 3.310276 4.053128 33 H 3.249196 3.881921 7.411715 2.562342 2.075272 34 H 3.285827 2.290110 6.385461 3.356103 2.058564 35 H 4.398226 4.970762 6.939420 2.527163 5.177893 36 H 4.823022 3.939050 5.460978 3.117137 5.120727 37 H 3.893253 4.648716 7.089289 3.851013 5.910969 38 H 5.148877 4.564782 6.344409 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377901 42 H 5.774134 3.070989 5.747815 4.832160 2.128912 43 H 2.450279 6.817136 11.100252 6.077178 6.606746 44 H 7.961955 6.111745 6.626658 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961381 8.002171 46 H 4.890283 7.381030 10.042014 3.835304 5.959617 47 H 6.784024 10.855429 14.481048 8.411783 9.678730 48 H 7.108606 9.844155 12.288027 6.099581 8.094134 6 7 8 9 10 6 N 0.000000 7 N 5.112146 0.000000 8 N 6.976975 2.255768 0.000000 9 N 7.602105 10.686459 12.799448 0.000000 10 C 3.187323 2.945738 4.381779 10.297820 0.000000 11 C 2.482803 4.439980 5.823811 10.022687 1.556649 12 C 3.560153 2.418867 3.596525 10.362082 1.549720 13 C 4.629036 3.311613 4.122962 11.725934 1.531752 14 C 3.005542 5.364509 6.864067 10.068923 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146864 4.286424 12.850312 2.570504 17 C 5.439020 3.599684 4.424615 12.080382 2.544383 18 C 1.375573 5.977264 7.784090 6.859462 4.378853 19 C 6.829906 5.038113 4.734654 14.139397 3.860908 20 C 6.781399 4.586030 4.859896 13.430812 3.839489 21 C 6.055163 2.199263 1.323437 12.334665 3.505950 22 C 2.314530 6.419679 7.936228 7.769214 4.751677 23 C 7.359308 5.197680 4.985601 14.379800 4.327128 24 C 2.448262 6.698657 8.664225 5.391958 5.478784 25 C 6.425584 1.323645 1.353425 11.809698 4.038821 26 C 3.733888 7.902026 9.787759 4.832195 6.777295 27 C 2.826347 6.475832 8.609871 4.833400 5.519614 28 C 4.869044 8.759628 10.727525 3.509554 7.870321 29 C 4.210437 7.492764 9.660581 3.510672 6.812384 30 C 5.062384 8.579440 10.672110 2.592225 7.888480 31 C 6.457101 9.711846 11.821804 1.163351 9.204196 32 H 3.327824 4.926441 5.930681 10.929117 2.141651 33 H 2.984691 2.715735 4.210111 9.390173 2.164436 34 H 4.006449 3.298482 3.917984 11.021346 2.202750 35 H 2.762026 5.289911 7.049378 9.265185 2.817258 36 H 4.038947 5.458573 6.746762 11.018853 2.762236 37 H 3.254822 6.374602 7.828949 10.142630 3.496949 38 H 3.747759 1.949211 4.037704 9.598331 1.929526 39 H 5.196233 3.508268 4.763619 11.353378 2.707017 40 H 7.574466 5.860608 5.259355 14.997469 4.724718 41 H 7.517731 5.178752 5.468260 13.819578 4.711136 42 H 6.390434 3.226984 2.153410 12.946177 3.905680 43 H 3.358199 7.254519 8.675270 7.739524 5.764978 44 H 7.139363 2.102542 2.149113 11.998421 4.873259 45 H 4.092919 8.328604 10.065734 5.636324 7.080239 46 H 2.449514 5.703869 7.891922 5.655193 4.724428 47 H 5.836261 9.723346 11.632870 3.489454 8.857169 48 H 4.844468 7.616531 9.834261 3.491472 7.135308 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556423 3.638535 1.395847 3.606762 4.887933 18 C 3.664611 4.391988 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826875 20 C 4.736304 4.795440 2.440053 4.672061 6.148683 21 C 4.801593 2.524179 3.399578 5.990567 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511359 6.978101 5.317750 3.577390 25 C 5.569735 3.464775 4.004749 6.468802 6.134982 26 C 6.153049 6.667066 8.284596 6.581807 4.721997 27 C 5.197020 5.739588 6.963612 5.365346 4.113424 28 C 7.342566 7.790685 9.377594 7.654230 5.969709 29 C 6.558459 7.010384 8.228367 6.631813 5.498999 30 C 7.519752 7.943245 9.356026 7.678978 6.297372 31 C 8.893009 9.264947 10.649469 8.982354 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863491 4.219226 3.066960 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728801 39 H 3.738429 3.884110 2.130352 3.602697 4.903391 40 H 5.164054 5.049725 3.426894 5.648169 6.477659 41 H 5.618509 5.708876 3.426470 5.373882 7.003765 42 H 4.965366 2.862825 3.707342 6.236400 5.560429 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797094 7.182649 6.979106 45 H 6.339434 6.859019 8.567875 6.881346 4.849448 46 H 4.541340 5.120931 6.101624 4.615349 3.704769 47 H 8.284753 8.705068 10.370769 8.626194 6.868520 48 H 7.023330 7.435324 8.466935 6.967814 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095835 6.828471 4.139501 4.715410 22 C 6.643318 7.240936 1.373287 8.005494 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707174 1.467794 9.227309 9.083151 25 C 4.593756 4.088123 7.273496 5.190216 4.735632 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044967 7.455827 2.477827 9.343350 8.831462 28 C 10.286769 10.054023 3.777593 11.643887 11.437174 29 C 9.360555 8.614038 3.757829 10.638843 9.975591 30 C 10.406312 9.851857 4.267277 11.724797 11.227262 31 C 11.745562 11.060550 5.696124 13.047259 12.423225 32 H 2.754880 3.848758 4.315791 3.986364 4.821224 33 H 4.123028 4.469499 3.599297 5.447252 5.719866 34 H 2.911255 4.165832 4.695151 4.192878 5.161618 35 H 4.560458 3.809874 4.072295 5.582882 4.971219 36 H 3.376478 2.978588 5.339540 4.162218 3.832178 37 H 4.562156 4.610651 4.326331 5.529888 5.567505 38 H 3.982753 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.335998 4.593903 7.095292 3.970991 5.093098 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474728 4.613432 7.991488 5.950039 5.147270 45 H 9.242330 9.483061 2.740982 10.614337 10.832015 46 H 7.264306 6.481468 2.664157 8.516878 7.845680 47 H 11.229208 11.091942 4.655976 12.595952 12.474313 48 H 9.686957 8.682647 4.627605 10.907010 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711893 8.830621 0.000000 24 C 7.843988 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229362 7.989383 0.000000 26 C 8.942868 3.031959 11.056215 1.403336 9.161435 27 C 7.959519 3.767474 9.665119 1.403399 7.748933 28 C 9.986180 4.413396 12.144654 2.424900 9.992328 29 C 9.112803 4.950849 10.887345 2.425464 8.709985 30 C 10.065788 5.213669 12.071543 2.799734 9.789865 31 C 11.299249 6.618847 13.330881 4.228608 10.873227 32 H 4.795752 4.234697 4.850842 5.688860 5.923272 33 H 3.249441 3.771212 6.102927 4.611348 3.889071 34 H 2.646911 4.481985 5.145504 5.960027 4.132204 35 H 6.301970 4.868508 5.727066 4.860592 6.450388 36 H 5.962370 5.803518 4.328066 6.373987 6.413523 37 H 6.875245 4.699519 5.950574 5.373752 7.496201 38 H 3.673776 5.579383 5.080086 5.528064 3.133725 39 H 4.563267 7.204546 3.375758 7.307364 4.117125 40 H 4.626100 8.524112 2.163803 9.959934 5.920999 41 H 5.528899 9.387551 2.146254 9.745200 5.216017 42 H 1.080780 6.910110 4.801641 8.229419 3.148696 43 H 7.575065 1.081149 9.802908 2.946119 8.440437 44 H 3.133947 8.478234 5.777510 8.570690 1.081153 45 H 9.127140 2.741353 11.320250 2.164144 9.570476 46 H 7.298171 4.026468 8.742685 2.147550 6.977931 47 H 10.871466 5.079610 13.145596 3.409910 10.937034 48 H 9.411517 5.892237 11.021964 3.410703 8.778457 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510307 8.385452 33 H 5.716856 4.881109 6.806498 6.118968 6.982059 34 H 7.005532 6.401253 8.222835 7.712945 8.537664 35 H 6.182628 4.658063 7.120292 5.838397 6.975644 36 H 7.659270 6.337917 8.712956 7.571487 8.677683 37 H 6.512115 5.578492 7.609186 6.822901 7.747799 38 H 6.868412 5.147549 7.712170 6.221502 7.433768 39 H 8.701837 6.876630 9.572262 7.940955 9.237193 40 H 11.144826 10.183095 12.369352 11.506573 12.538427 41 H 11.132195 9.361911 12.046650 10.424373 11.727800 42 H 9.263502 8.506263 10.389188 9.717852 10.598479 43 H 2.930092 4.310241 4.261863 5.311681 5.293928 44 H 9.745322 8.179747 10.467786 9.021887 10.139065 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295748 3.306842 0.000000 34 H 9.899839 2.580935 1.778833 0.000000 35 H 8.215301 3.061753 4.278840 4.722917 0.000000 36 H 9.952648 2.503040 4.740264 4.524238 1.775893 37 H 9.054294 2.485512 4.903847 4.855916 1.774415 38 H 8.597616 4.033056 2.560416 3.472967 3.480695 39 H 10.376851 4.299985 4.507261 4.624586 3.483938 40 H 13.887837 4.520670 6.126478 4.665776 6.465099 41 H 12.858148 5.798294 6.571792 6.165766 5.526664 42 H 11.880023 4.722943 3.644494 2.545670 6.708021 43 H 6.628306 5.173742 4.587997 5.247685 5.931134 44 H 11.127745 6.856602 4.778549 5.183767 7.046710 45 H 4.583596 6.844418 5.935927 7.032770 6.641448 46 H 4.599187 5.558223 4.377707 5.886528 3.815908 47 H 2.672600 8.958689 7.704854 9.070993 8.136020 48 H 2.673289 8.038524 6.602045 8.237479 6.064652 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115726 4.659056 2.402310 0.000000 40 H 4.978541 6.192729 6.007489 4.954014 0.000000 41 H 4.495360 6.265502 4.738741 2.502602 4.302423 42 H 6.196424 7.013973 4.498290 5.230512 4.220470 43 H 6.849892 5.676918 6.556550 8.259594 9.368171 44 H 7.089119 8.242356 3.652965 4.475310 6.711778 45 H 7.968151 6.712031 7.407138 9.221836 11.202932 46 H 5.510577 4.979399 4.222089 5.847599 9.407372 47 H 9.698071 8.517402 8.749451 10.635290 13.285133 48 H 7.819048 7.243680 6.302712 7.904243 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995978 0.000000 43 H 10.430402 7.574253 0.000000 44 H 5.422340 4.165623 9.274284 0.000000 45 H 11.588952 9.326899 2.285507 10.236692 0.000000 46 H 8.331787 7.907907 4.774906 7.380372 4.298009 47 H 13.104230 11.229849 4.720163 11.421566 2.460729 48 H 10.349792 10.106263 6.331247 8.969455 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573863319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030896372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3023 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1353 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000887 -0.000001329 -0.000001057 2 9 0.000000601 -0.000000848 0.000000739 3 9 -0.000000505 0.000000915 0.000001958 4 8 -0.000000377 0.000000627 0.000000490 5 7 0.000000301 -0.000000349 0.000001890 6 7 0.000000037 -0.000000149 -0.000001114 7 7 -0.000000055 0.000000203 0.000002072 8 7 0.000000307 -0.000000351 0.000003202 9 7 -0.000000575 0.000000683 -0.000002451 10 6 -0.000000069 0.000000101 0.000000351 11 6 0.000000059 -0.000000189 -0.000000507 12 6 0.000000391 -0.000000570 0.000000935 13 6 -0.000000214 0.000000278 0.000000872 14 6 -0.000000365 0.000000495 -0.000001030 15 6 0.000000331 -0.000000542 -0.000000895 16 6 0.000000166 -0.000000143 0.000000870 17 6 -0.000000552 0.000000977 0.000001152 18 6 0.000000336 -0.000000628 -0.000001400 19 6 0.000000105 0.000000016 0.000001390 20 6 -0.000000693 0.000001232 0.000001436 21 6 0.000000492 -0.000000610 0.000002391 22 6 0.000000789 -0.000001389 -0.000001435 23 6 -0.000000485 0.000000695 0.000001631 24 6 0.000000180 -0.000000346 -0.000001627 25 6 -0.000000016 0.000000328 0.000002804 26 6 0.000000450 -0.000000765 -0.000002066 27 6 -0.000000239 0.000000328 -0.000001454 28 6 0.000000238 -0.000000465 -0.000002382 29 6 -0.000000403 0.000000591 -0.000001596 30 6 -0.000000197 0.000000194 -0.000002075 31 6 -0.000000499 0.000000432 -0.000002234 32 1 0.000000335 -0.000000529 -0.000000494 33 1 0.000000457 -0.000000627 0.000000685 34 1 0.000000729 -0.000000992 0.000000829 35 1 -0.000000617 0.000000846 -0.000001044 36 1 -0.000000503 0.000000725 -0.000000749 37 1 -0.000000270 0.000000294 -0.000001660 38 1 -0.000000419 0.000000668 0.000000988 39 1 -0.000000879 0.000001367 0.000000976 40 1 0.000000292 -0.000000359 0.000001434 41 1 -0.000001090 0.000001752 0.000001652 42 1 0.000000867 -0.000001081 0.000002311 43 1 0.000001096 -0.000001792 -0.000001667 44 1 -0.000000296 0.000000681 0.000003270 45 1 0.000000762 -0.000001293 -0.000002280 46 1 -0.000000485 0.000000628 -0.000001056 47 1 0.000000410 -0.000000821 -0.000002642 48 1 -0.000000821 0.000001111 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.80807111D-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= 2.08477945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 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2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.002185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645135 2.625602 2 9 0 -3.560382 -0.997020 1.758467 3 9 0 -6.956538 -0.901356 -1.468941 4 8 0 -0.770052 0.266333 -1.211784 5 7 0 -2.127415 1.985371 0.758440 6 7 0 1.553464 -1.072887 0.258504 7 7 0 -1.847157 2.694288 -0.356571 8 7 0 -3.715133 3.485895 0.629587 9 7 0 8.604802 0.948096 -1.738059 10 6 0 -1.495739 -0.219742 -0.106953 11 6 0 -0.874991 -1.587786 0.300828 12 6 0 -1.371148 0.792303 1.060040 13 6 0 -2.971508 -0.418697 -0.465823 14 6 0 -0.802829 -2.540060 -0.894122 15 6 0 0.486435 -1.413597 0.912337 16 6 0 -3.933701 -0.792074 0.472932 17 6 0 -3.419119 -0.218003 -1.772634 18 6 0 2.652042 -0.969276 1.079840 19 6 0 -5.274920 -0.960547 0.168013 20 6 0 -4.754761 -0.376494 -2.130781 21 6 0 -3.248276 2.459372 1.322248 22 6 0 2.407036 -1.242430 2.403199 23 6 0 -5.662749 -0.745292 -1.148038 24 6 0 3.938456 -0.572861 0.494678 25 6 0 -2.827854 3.582710 -0.387823 26 6 0 5.135990 -0.650125 1.222202 27 6 0 3.975502 -0.100857 -0.826447 28 6 0 6.337637 -0.258600 0.653764 29 6 0 5.172011 0.291851 -1.406241 30 6 0 6.360798 0.216234 -0.666398 31 6 0 7.597639 0.619472 -1.257418 32 1 0 -1.535687 -2.012694 1.063687 33 1 0 -0.318982 1.059883 1.182458 34 1 0 -1.749375 0.384429 1.996082 35 1 0 -0.130769 -2.138350 -1.653803 36 1 0 -1.793457 -2.675388 -1.336230 37 1 0 -0.427954 -3.516443 -0.576264 38 1 0 -0.979131 1.217320 -1.286375 39 1 0 -2.686997 0.064202 -2.521124 40 1 0 -5.989051 -1.246851 0.931387 41 1 0 -5.092930 -0.218768 -3.149160 42 1 0 -3.672762 2.036715 2.221836 43 1 0 3.089897 -1.218579 3.241062 44 1 0 -2.894430 4.325749 -1.170352 45 1 0 5.135247 -1.030767 2.238677 46 1 0 3.048577 -0.045130 -1.387232 47 1 0 7.260731 -0.322577 1.220852 48 1 0 5.194282 0.658982 -2.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550897 4.266661 6.300971 0.000000 5 N 4.998583 3.456602 6.051019 2.946067 0.000000 6 N 2.562269 5.329828 8.685253 3.058428 4.811626 7 N 5.874078 4.586314 6.346006 2.790432 1.350688 8 N 7.092965 4.625456 5.844527 4.736004 2.188384 9 N 9.346485 12.806282 15.673167 9.414332 11.067472 10 C 3.817427 2.889066 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370908 2.395154 3.813846 12 C 3.594504 2.912425 6.360880 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826810 14 C 3.952460 4.125688 6.394052 2.824504 4.996500 15 C 1.749860 4.155262 7.831393 2.985434 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325414 17 C 6.230560 3.618770 3.615596 2.750762 3.595788 18 C 2.537307 6.249441 9.941112 4.299883 5.628183 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139528 4.563874 21 C 5.881048 3.497762 5.730308 4.168014 1.341226 22 C 1.713114 6.007161 10.138358 5.043645 5.803893 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616406 11.075404 5.078021 6.588544 25 C 7.018630 5.110487 6.190452 3.988962 2.087109 26 C 4.704941 8.719794 12.390908 6.453334 7.740670 27 C 4.966002 8.017134 10.980122 4.775310 6.641522 28 C 6.079132 9.986812 13.477911 7.367161 8.758052 29 C 6.285009 9.377166 12.187262 5.945298 7.799710 30 C 6.760638 10.285026 13.388223 7.151851 8.786909 31 C 8.185520 11.670906 14.634949 8.375264 10.025271 32 H 2.798284 2.369326 6.085631 3.310276 4.053127 33 H 3.249184 3.881921 7.411715 2.562340 2.075271 34 H 3.285815 2.290111 6.385465 3.356103 2.058564 35 H 4.398230 4.970761 6.939413 2.527164 5.177893 36 H 4.823026 3.939047 5.460971 3.117141 5.120726 37 H 3.893262 4.648717 7.089285 3.851014 5.910969 38 H 5.148868 4.564780 6.344407 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330216 3.841817 40 H 6.966788 2.577773 2.610933 5.841307 5.038789 41 H 8.342799 5.199921 2.600403 4.761935 5.377903 42 H 5.774122 3.070975 5.747806 4.832156 2.128911 43 H 2.450278 6.817139 11.100253 6.077171 6.606743 44 H 7.961944 6.111737 6.626650 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961372 8.002152 46 H 4.890285 7.381047 10.042017 3.835324 5.959676 47 H 6.784024 10.855431 14.481046 8.411778 9.678726 48 H 7.108608 9.844171 12.288029 6.099598 8.094192 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255767 0.000000 9 N 7.602104 10.686493 12.799491 0.000000 10 C 3.187327 2.945738 4.381775 10.297828 0.000000 11 C 2.482803 4.439981 5.823807 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362104 1.549720 13 C 4.629037 3.311613 4.122954 11.725939 1.531752 14 C 3.005538 5.364511 6.864062 10.068911 2.546298 15 C 1.296971 4.891881 6.460507 8.860591 2.528489 16 C 5.498528 4.146862 4.286413 12.850320 2.570504 17 C 5.439019 3.599686 4.424608 12.080383 2.544383 18 C 1.375573 5.977271 7.784099 6.859462 4.378854 19 C 6.829908 5.038111 4.734642 14.139402 3.860907 20 C 6.781397 4.586031 4.859887 13.430811 3.839489 21 C 6.055173 2.199263 1.323437 12.334703 3.505946 22 C 2.314529 6.419676 7.936228 7.769216 4.751674 23 C 7.359308 5.197679 4.985590 14.379801 4.327128 24 C 2.448262 6.698671 8.664244 5.391958 5.478788 25 C 6.425594 1.323645 1.353426 11.809739 4.038819 26 C 3.733890 7.902023 9.787760 4.832195 6.777294 27 C 2.826344 6.475876 8.609918 4.833400 5.519627 28 C 4.869045 8.759633 10.727535 3.509554 7.870322 29 C 4.210435 7.492811 9.660633 3.510672 6.812397 30 C 5.062384 8.579467 10.672143 2.592225 7.888487 31 C 6.457101 9.711877 11.821844 1.163351 9.204204 32 H 3.327824 4.926441 5.930675 10.929115 2.141651 33 H 2.984703 2.715734 4.210113 9.390198 2.164435 34 H 4.006457 3.298482 3.917984 11.021366 2.202751 35 H 2.762022 5.289913 7.049374 9.265173 2.817257 36 H 4.038944 5.458574 6.746754 11.018842 2.762237 37 H 3.254815 6.374604 7.828944 10.142610 3.496949 38 H 3.747765 1.949214 4.037704 9.598347 1.929525 39 H 5.196231 3.508272 4.763615 11.353378 2.707017 40 H 7.574469 5.860606 5.259342 14.997476 4.724718 41 H 7.517729 5.178754 5.468253 13.819574 4.711136 42 H 6.390442 3.226984 2.153410 12.946213 3.905674 43 H 3.358199 7.254515 8.675270 7.739528 5.764975 44 H 7.139373 2.102542 2.149113 11.998465 4.873258 45 H 4.092924 8.328583 10.065715 5.636323 7.080234 46 H 2.449508 5.703935 7.891988 5.655193 4.724448 47 H 5.836263 9.723341 11.632869 3.489454 8.857167 48 H 4.844464 7.616596 9.834333 3.491473 7.135325 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887634 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556422 3.638536 1.395847 3.606758 4.887931 18 C 3.664611 4.391994 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736303 4.795441 2.440053 4.672057 6.148682 21 C 4.801590 2.524179 3.399571 5.990561 5.395923 22 C 3.912919 4.496543 6.151305 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186954 6.519528 24 C 4.923101 5.511370 6.978103 5.317745 3.577391 25 C 5.569733 3.464775 4.004744 6.468799 6.134982 26 C 6.153051 6.667064 8.284595 6.581812 4.721998 27 C 5.197017 5.739620 6.963621 5.365326 4.113422 28 C 7.342568 7.790688 9.377595 7.654231 5.969710 29 C 6.558456 7.010415 8.228375 6.631794 5.498998 30 C 7.519751 7.943263 9.356030 7.678969 6.297372 31 C 8.893008 9.264968 10.649474 8.982343 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863494 4.219226 3.066961 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738428 3.884112 2.130352 3.602694 4.903389 40 H 5.164054 5.049725 3.426894 5.648166 6.477661 41 H 5.618508 5.708878 3.426470 5.373877 7.003763 42 H 4.965360 2.862824 3.707334 6.236392 5.560429 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797090 7.182647 6.979107 45 H 6.339439 6.859005 8.567871 6.881361 4.849452 46 H 4.541335 5.120977 6.101636 4.615317 3.704766 47 H 8.284755 8.705065 10.370768 8.626201 6.868522 48 H 7.023326 7.435366 8.466946 6.967787 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429730 4.095830 6.828480 4.139491 4.715404 22 C 6.643319 7.240933 1.373287 8.005496 8.520455 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875238 7.707174 1.467795 9.227312 9.083150 25 C 4.593749 4.088119 7.273504 5.190209 4.735627 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044977 7.455830 2.477827 9.343357 8.831464 28 C 10.286772 10.054021 3.777593 11.643889 11.437171 29 C 9.360564 8.614041 3.757829 10.638850 9.975592 30 C 10.406318 9.851857 4.267277 11.724802 11.227261 31 C 11.745568 11.060550 5.696124 13.047264 12.423224 32 H 2.754882 3.848759 4.315791 3.986365 4.821225 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911258 4.165836 4.695156 4.192882 5.161622 35 H 4.560455 3.809868 4.072293 5.582877 4.971212 36 H 3.376474 2.978585 5.339538 4.162212 3.832173 37 H 4.562155 4.610648 4.326328 5.529885 5.567501 38 H 3.982751 2.872306 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335986 4.593896 7.095300 3.970980 5.093091 43 H 7.561440 8.276810 2.219177 8.915176 9.544866 44 H 5.474721 4.613429 7.991495 5.950031 5.147265 45 H 9.242328 9.483057 2.740983 10.614337 10.832012 46 H 7.264319 6.481474 2.664157 8.516887 7.845683 47 H 11.229208 11.091938 4.655977 12.595952 12.474309 48 H 9.686969 8.682653 4.627605 10.907019 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711885 8.830621 0.000000 24 C 7.844006 2.536932 9.742247 0.000000 25 C 2.088776 7.646950 5.229355 7.989400 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161434 27 C 7.959562 3.767477 9.665122 1.403399 7.748981 28 C 9.986189 4.413396 12.144654 2.424900 9.992336 29 C 9.112850 4.950852 10.887348 2.425464 8.710037 30 C 10.065818 5.213670 12.071545 2.799734 9.789897 31 C 11.299283 6.618849 13.330883 4.228608 10.873264 32 H 4.795747 4.234697 4.850843 5.688860 5.923269 33 H 3.249443 3.771210 6.102927 4.611363 3.889071 34 H 2.646912 4.481983 5.145508 5.960037 4.132204 35 H 6.301966 4.868509 5.727060 4.860587 6.450387 36 H 5.962362 5.803519 4.328061 6.373983 6.413520 37 H 6.875240 4.699521 5.950570 5.373743 7.496198 38 H 3.673776 5.579378 5.080084 5.528070 3.133726 39 H 4.563264 7.204542 3.375758 7.307362 4.117124 40 H 4.626090 8.524115 2.163803 9.959938 5.920991 41 H 5.528894 9.387548 2.146254 9.745197 5.216013 42 H 1.080780 6.910111 4.801631 8.229435 3.148697 43 H 7.575065 1.081149 9.802908 2.946121 8.440435 44 H 3.133947 8.478232 5.777503 8.570707 1.081153 45 H 9.127123 2.741350 11.320249 2.164144 9.570456 46 H 7.298231 4.026471 8.742690 2.147550 6.977999 47 H 10.871465 5.079609 13.145595 3.409910 10.937030 48 H 9.411579 5.892240 11.021969 3.410703 8.778530 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510304 8.385451 33 H 5.716854 4.881148 6.806503 6.119006 6.982082 34 H 7.005530 6.401280 8.222838 7.712973 8.537681 35 H 6.182634 4.658041 7.120294 5.838376 6.975634 36 H 7.659275 6.337899 8.712957 7.571469 8.677674 37 H 6.512121 5.578461 7.609186 6.822870 7.747783 38 H 6.868408 5.147574 7.712171 6.221528 7.433781 39 H 8.701832 6.876632 9.572259 7.940957 9.237192 40 H 11.144829 10.183103 12.369355 11.506581 12.538433 41 H 11.132191 9.361910 12.046646 10.424371 11.727797 42 H 9.263504 8.506303 10.389197 9.717896 10.598508 43 H 2.930091 4.310246 4.261864 5.311686 5.293932 44 H 9.745321 8.179797 10.467794 9.021942 10.139099 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295773 3.306842 0.000000 34 H 9.899858 2.580934 1.778833 0.000000 35 H 8.215290 3.061753 4.278842 4.722918 0.000000 36 H 9.952638 2.503040 4.740265 4.524237 1.775893 37 H 9.054275 2.485512 4.903849 4.855916 1.774415 38 H 8.597631 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299986 4.507261 4.624590 3.483933 40 H 13.887843 4.520672 6.126479 4.665780 6.465095 41 H 12.858145 5.798295 6.571792 6.165770 5.526656 42 H 11.880057 4.722935 3.644496 2.545669 6.708015 43 H 6.628310 5.173742 4.587994 5.247682 5.931135 44 H 11.127784 6.856600 4.778549 5.183768 7.046709 45 H 4.583595 6.844424 5.935909 7.032755 6.641464 46 H 4.599187 5.558218 4.377763 5.886567 3.815870 47 H 2.672599 8.958692 7.704850 9.070989 8.136027 48 H 2.673289 8.038520 6.602095 8.237516 6.064621 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115725 4.659053 2.402310 0.000000 40 H 4.978535 6.192727 6.007487 4.954014 0.000000 41 H 4.495355 6.265497 4.738740 2.502602 4.302423 42 H 6.196413 7.013965 4.498289 5.230508 4.220457 43 H 6.849893 5.676920 6.556545 8.259590 9.368175 44 H 7.089116 8.242354 3.652965 4.475309 6.711769 45 H 7.968166 6.712054 7.407125 9.221831 11.202933 46 H 5.510549 4.979352 4.222130 5.847604 9.407383 47 H 9.698077 8.517410 8.749446 10.635285 13.285134 48 H 7.819022 7.243638 6.302749 7.904247 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430398 7.574254 0.000000 44 H 5.422335 4.165623 9.274282 0.000000 45 H 11.588948 9.326883 2.285498 10.236671 0.000000 46 H 8.331787 7.907961 4.774913 7.380443 4.298010 47 H 13.104225 11.229849 4.720161 11.421562 2.460728 48 H 10.349790 10.106322 6.331254 8.969533 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573584073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030616800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1463 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000884 -0.000001577 -0.000001181 2 9 0.000000581 -0.000000850 0.000000740 3 9 -0.000000569 0.000000912 0.000001953 4 8 -0.000000446 0.000000651 0.000000309 5 7 0.000000246 -0.000000298 0.000001556 6 7 0.000000104 -0.000000282 -0.000001013 7 7 -0.000000045 0.000000205 0.000002045 8 7 0.000000215 -0.000000135 0.000002996 9 7 -0.000000534 0.000000698 -0.000002478 10 6 0.000000015 0.000000031 0.000000585 11 6 0.000000122 -0.000000069 -0.000000528 12 6 0.000000444 -0.000000481 0.000000877 13 6 -0.000000061 0.000000352 0.000000719 14 6 -0.000000350 0.000000426 -0.000001004 15 6 0.000000242 -0.000000380 -0.000000835 16 6 0.000000147 -0.000000215 0.000001155 17 6 -0.000000687 0.000001016 0.000001003 18 6 0.000000402 -0.000000675 -0.000001399 19 6 -0.000000103 0.000000032 0.000001237 20 6 -0.000000823 0.000001162 0.000001539 21 6 0.000000668 -0.000000694 0.000002592 22 6 0.000000830 -0.000001189 -0.000001440 23 6 -0.000000206 0.000000764 0.000001559 24 6 0.000000169 -0.000000404 -0.000001660 25 6 0.000000058 0.000000122 0.000003011 26 6 0.000000413 -0.000000769 -0.000002122 27 6 -0.000000325 0.000000329 -0.000001354 28 6 0.000000196 -0.000000519 -0.000002304 29 6 -0.000000431 0.000000598 -0.000001562 30 6 -0.000000140 0.000000202 -0.000002107 31 6 -0.000000500 0.000000452 -0.000002236 32 1 0.000000322 -0.000000548 -0.000000478 33 1 0.000000409 -0.000000611 0.000000696 34 1 0.000000661 -0.000001051 0.000000818 35 1 -0.000000610 0.000000861 -0.000001039 36 1 -0.000000530 0.000000721 -0.000000757 37 1 -0.000000272 0.000000296 -0.000001672 38 1 -0.000000384 0.000000703 0.000001018 39 1 -0.000000829 0.000001359 0.000001014 40 1 0.000000334 -0.000000360 0.000001469 41 1 -0.000001069 0.000001744 0.000001701 42 1 0.000000747 -0.000001080 0.000002415 43 1 0.000001121 -0.000001745 -0.000001697 44 1 -0.000000303 0.000000654 0.000003285 45 1 0.000000747 -0.000001323 -0.000002286 46 1 -0.000000458 0.000000650 -0.000001055 47 1 0.000000424 -0.000000832 -0.000002656 48 1 -0.000000826 0.000001145 -0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001112 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 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.41D-11 DEPred=-6.00D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.23790442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.201658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645160 2.625602 2 9 0 -3.560378 -0.997012 1.758474 3 9 0 -6.956546 -0.901349 -1.468920 4 8 0 -0.770054 0.266309 -1.211798 5 7 0 -2.127400 1.985371 0.758416 6 7 0 1.553460 -1.072893 0.258506 7 7 0 -1.847140 2.694275 -0.356603 8 7 0 -3.715099 3.485916 0.629564 9 7 0 8.604787 0.948145 -1.738041 10 6 0 -1.495738 -0.219753 -0.106960 11 6 0 -0.874995 -1.587795 0.300832 12 6 0 -1.371140 0.792301 1.060025 13 6 0 -2.971510 -0.418705 -0.465822 14 6 0 -0.802836 -2.540079 -0.894112 15 6 0 0.486432 -1.413608 0.912340 16 6 0 -3.933700 -0.792071 0.472940 17 6 0 -3.419125 -0.218016 -1.772632 18 6 0 2.652039 -0.969285 1.079842 19 6 0 -5.274922 -0.960539 0.168027 20 6 0 -4.754770 -0.376502 -2.130772 21 6 0 -3.248249 2.459392 1.322230 22 6 0 2.407036 -1.242447 2.403199 23 6 0 -5.662755 -0.745290 -1.148024 24 6 0 3.938450 -0.572861 0.494680 25 6 0 -2.827826 3.582709 -0.387854 26 6 0 5.135992 -0.650169 1.222189 27 6 0 3.975487 -0.100804 -0.826425 28 6 0 6.337636 -0.258631 0.653755 29 6 0 5.171994 0.291917 -1.406214 30 6 0 6.360788 0.216259 -0.666387 31 6 0 7.597626 0.619510 -1.257404 32 1 0 -1.535691 -2.012696 1.063694 33 1 0 -0.318972 1.059875 1.182442 34 1 0 -1.749370 0.384436 1.996069 35 1 0 -0.130774 -2.138377 -1.653795 36 1 0 -1.793465 -2.675406 -1.336218 37 1 0 -0.427965 -3.516461 -0.576246 38 1 0 -0.979127 1.217298 -1.286394 39 1 0 -2.687005 0.064181 -2.521127 40 1 0 -5.989051 -1.246835 0.931406 41 1 0 -5.092942 -0.218782 -3.149151 42 1 0 -3.672735 2.036750 2.221825 43 1 0 3.089898 -1.218594 3.241061 44 1 0 -2.894399 4.325742 -1.170389 45 1 0 5.135254 -1.030856 2.238647 46 1 0 3.048557 -0.045044 -1.387199 47 1 0 7.260735 -0.322641 1.220831 48 1 0 5.194258 0.659091 -2.427328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550910 4.266662 6.300970 0.000000 5 N 4.998602 3.456609 6.051019 2.946066 0.000000 6 N 2.562269 5.329822 8.685254 3.058427 4.811613 7 N 5.874096 4.586320 6.346006 2.790429 1.350688 8 N 7.092983 4.625474 5.844545 4.736008 2.188384 9 N 9.346483 12.806267 15.673166 9.414322 11.067428 10 C 3.817436 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594521 2.912427 6.360878 2.408143 1.444407 13 C 4.996173 2.372488 4.137592 2.423248 2.826811 14 C 3.952452 4.125688 6.394059 2.824502 4.996500 15 C 1.749860 4.155258 7.831394 2.985438 4.290556 16 C 5.230962 1.354241 3.594490 3.737268 3.325418 17 C 6.230566 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249434 9.941112 4.299887 5.628174 19 C 6.549094 2.338913 2.347543 4.868563 4.351303 20 C 7.389893 4.115561 2.358248 4.139527 4.563872 21 C 5.881065 3.497779 5.730320 4.168017 1.341226 22 C 1.713114 6.007157 10.138359 5.043654 5.803898 23 C 7.500755 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616397 11.075404 5.078020 6.588524 25 C 7.018648 5.110499 6.190461 3.988962 2.087108 26 C 4.704941 8.719790 12.390909 6.453340 7.740673 27 C 4.966000 8.017116 10.980119 4.775295 6.641466 28 C 6.079131 9.986806 13.477912 7.367164 8.758044 29 C 6.285007 9.377148 12.187259 5.945282 7.799651 30 C 6.760637 10.285014 13.388222 7.151845 8.786874 31 C 8.185518 11.670892 14.634948 8.375255 10.025231 32 H 2.798281 2.369323 6.085630 3.310277 4.053129 33 H 3.249202 3.881921 7.411714 2.562344 2.075272 34 H 3.285834 2.290109 6.385458 3.356103 2.058563 35 H 4.398224 4.970762 6.939422 2.527163 5.177892 36 H 4.823020 3.939050 5.460980 3.117137 5.120727 37 H 3.893248 4.648715 7.089291 3.851013 5.910969 38 H 5.148882 4.564783 6.344409 0.976553 2.467735 39 H 6.424234 4.494874 4.502041 2.330214 3.841813 40 H 6.966787 2.577772 2.610933 5.841306 5.038792 41 H 8.342804 5.199921 2.600402 4.761934 5.377900 42 H 5.774140 3.070997 5.747821 4.832162 2.128912 43 H 2.450280 6.817136 11.100253 6.077181 6.606748 44 H 7.961961 6.111749 6.626661 4.581872 3.128245 45 H 4.438191 8.708945 12.648101 6.961384 8.002178 46 H 4.890283 7.381024 10.042013 3.835296 5.959595 47 H 6.784024 10.855429 14.481048 8.411785 9.678731 48 H 7.108606 9.844148 12.288025 6.099574 8.094112 6 7 8 9 10 6 N 0.000000 7 N 5.112142 0.000000 8 N 6.976971 2.255768 0.000000 9 N 7.602105 10.686446 12.799430 0.000000 10 C 3.187322 2.945737 4.381782 10.297816 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560150 2.418867 3.596526 10.362074 1.549720 13 C 4.629035 3.311613 4.122967 11.725931 1.531752 14 C 3.005544 5.364508 6.864071 10.068927 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528490 16 C 5.498525 4.146865 4.286431 12.850309 2.570504 17 C 5.439020 3.599683 4.424619 12.080380 2.544383 18 C 1.375573 5.977262 7.784087 6.859462 4.378852 19 C 6.829906 5.038113 4.734662 14.139394 3.860908 20 C 6.781399 4.586029 4.859901 13.430811 3.839489 21 C 6.055160 2.199263 1.323437 12.334650 3.505952 22 C 2.314530 6.419681 7.936229 7.769214 4.751678 23 C 7.359308 5.197679 4.985607 14.379798 4.327128 24 C 2.448262 6.698651 8.664218 5.391957 5.478783 25 C 6.425580 1.323645 1.353425 11.809681 4.038822 26 C 3.733887 7.902026 9.787757 4.832195 6.777295 27 C 2.826348 6.475816 8.609853 4.833400 5.519609 28 C 4.869043 8.759626 10.727520 3.509554 7.870321 29 C 4.210438 7.492746 9.660560 3.510671 6.812380 30 C 5.062384 8.579430 10.672096 2.592225 7.888477 31 C 6.457101 9.711834 11.821788 1.163351 9.204193 32 H 3.327824 4.926441 5.930684 10.929117 2.141651 33 H 2.984687 2.715736 4.210110 9.390164 2.164436 34 H 4.006448 3.298482 3.917984 11.021339 2.202749 35 H 2.762028 5.289910 7.049381 9.265190 2.817258 36 H 4.038948 5.458572 6.746767 11.018857 2.762236 37 H 3.254825 6.374602 7.828953 10.142637 3.496949 38 H 3.747757 1.949210 4.037705 9.598324 1.929526 39 H 5.196233 3.508266 4.763622 11.353377 2.707016 40 H 7.574465 5.860609 5.259362 14.997466 4.724718 41 H 7.517732 5.178750 5.468265 13.819578 4.711137 42 H 6.390431 3.226984 2.153410 12.946163 3.905683 43 H 3.358199 7.254522 8.675270 7.739522 5.764979 44 H 7.139360 2.102542 2.149113 11.998403 4.873260 45 H 4.092917 8.328611 10.065740 5.636324 7.080241 46 H 2.449516 5.703845 7.891897 5.655193 4.724421 47 H 5.836260 9.723347 11.632869 3.489455 8.857169 48 H 4.844469 7.616506 9.834234 3.491472 7.135301 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837535 4.485193 17 C 3.556423 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391987 5.858030 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860312 5.826875 20 C 4.736305 4.795439 2.440053 4.672063 6.148684 21 C 4.801596 2.524180 3.399582 5.990570 5.395923 22 C 3.912919 4.496547 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186960 6.519529 24 C 4.923101 5.511355 6.978100 5.317752 3.577390 25 C 5.569736 3.464775 4.004752 6.468803 6.134982 26 C 6.153048 6.667067 8.284596 6.581805 4.721996 27 C 5.197021 5.739577 6.963609 5.365353 4.113424 28 C 7.342566 7.790683 9.377594 7.654230 5.969709 29 C 6.558460 7.010372 8.228363 6.631820 5.498999 30 C 7.519752 7.943238 9.356024 7.678982 6.297372 31 C 8.893009 9.264940 10.649466 8.982358 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088849 2.863489 4.219225 3.066961 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728801 39 H 3.738429 3.884109 2.130352 3.602699 4.903392 40 H 5.164054 5.049725 3.426894 5.648170 6.477659 41 H 5.618510 5.708875 3.426470 5.373884 7.003766 42 H 4.965369 2.862825 3.707347 6.236404 5.560431 43 H 4.949913 5.357377 7.149928 5.830896 3.498429 44 H 6.419689 4.447501 4.797097 7.182650 6.979106 45 H 6.339432 6.859025 8.567876 6.881340 4.849447 46 H 4.541342 5.120915 6.101619 4.615361 3.704770 47 H 8.284752 8.705069 10.370770 8.626192 6.868519 48 H 7.023331 7.435309 8.466930 6.967824 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429745 4.095838 6.828468 4.139507 4.715414 22 C 6.643318 7.240938 1.373287 8.005494 8.520459 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875232 7.707174 1.467794 9.227308 9.083151 25 C 4.593760 4.088124 7.273493 5.190220 4.735634 26 C 9.101693 9.074455 2.508410 10.468749 10.447220 27 C 8.044964 7.455825 2.477827 9.343347 8.831461 28 C 10.286768 10.054024 3.777593 11.643887 11.437174 29 C 9.360551 8.614036 3.757829 10.638840 9.975590 30 C 10.406310 9.851856 4.267277 11.724796 11.227262 31 C 11.745559 11.060548 5.696124 13.047257 12.423224 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599295 5.447251 5.719866 34 H 2.911253 4.165830 4.695150 4.192876 5.161615 35 H 4.560459 3.809876 4.072295 5.582883 4.971221 36 H 3.376479 2.978589 5.339540 4.162219 3.832180 37 H 4.562156 4.610652 4.326332 5.529889 5.567507 38 H 3.982754 2.872307 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403966 1.084588 42 H 3.336005 4.593907 7.095289 3.970999 5.093102 43 H 7.561439 8.276815 2.219176 8.915175 9.544869 44 H 5.474732 4.613434 7.991485 5.950043 5.147273 45 H 9.242331 9.483062 2.740981 10.614338 10.832016 46 H 7.264302 6.481465 2.664158 8.516874 7.845678 47 H 11.229207 11.091942 4.655976 12.595952 12.474314 48 H 9.686952 8.682644 4.627605 10.907006 10.007175 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711898 8.830621 0.000000 24 C 7.843982 2.536931 9.742246 0.000000 25 C 2.088776 7.646953 5.229365 7.989376 0.000000 26 C 8.942867 3.031959 11.056215 1.403335 9.161435 27 C 7.959503 3.767474 9.665117 1.403399 7.748915 28 C 9.986176 4.413396 12.144654 2.424900 9.992324 29 C 9.112785 4.950848 10.887343 2.425463 8.709965 30 C 10.065776 5.213668 12.071542 2.799733 9.789852 31 C 11.299235 6.618846 13.330880 4.228607 10.873212 32 H 4.795755 4.234697 4.850842 5.688860 5.923273 33 H 3.249439 3.771214 6.102926 4.611344 3.889071 34 H 2.646911 4.481988 5.145501 5.960024 4.132204 35 H 6.301972 4.868508 5.727068 4.860594 6.450389 36 H 5.962374 5.803518 4.328068 6.373989 6.413526 37 H 6.875248 4.699517 5.950575 5.373755 7.496202 38 H 3.673777 5.579385 5.080086 5.528061 3.133725 39 H 4.563269 7.204548 3.375758 7.307364 4.117126 40 H 4.626106 8.524111 2.163803 9.959932 5.921004 41 H 5.528902 9.387553 2.146254 9.745200 5.216018 42 H 1.080780 6.910111 4.801646 8.229413 3.148696 43 H 7.575065 1.081149 9.802909 2.946118 8.440439 44 H 3.133947 8.478236 5.777513 8.570683 1.081153 45 H 9.127145 2.741354 11.320251 2.164143 9.570483 46 H 7.298149 4.026467 8.742683 2.147550 6.977905 47 H 10.871465 5.079610 13.145597 3.409910 10.937034 48 H 9.411493 5.892236 11.021961 3.410703 8.778430 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131962 8.076761 7.510308 8.385452 33 H 5.716857 4.881096 6.806497 6.118954 6.982052 34 H 7.005534 6.401244 8.222835 7.712935 8.537659 35 H 6.182626 4.658071 7.120292 5.838405 6.975648 36 H 7.659269 6.337923 8.712955 7.571494 8.677686 37 H 6.512113 5.578502 7.609186 6.822912 7.747805 38 H 6.868412 5.147539 7.712170 6.221492 7.433763 39 H 8.701838 6.876629 9.572263 7.940954 9.237193 40 H 11.144826 10.183092 12.369351 11.506570 12.538425 41 H 11.132196 9.361911 12.046651 10.424373 11.727801 42 H 9.263501 8.506248 10.389184 9.717836 10.598468 43 H 2.930093 4.310239 4.261863 5.311678 5.293927 44 H 9.745322 8.179728 10.467782 9.021865 10.139051 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295740 3.306842 0.000000 34 H 9.899833 2.580935 1.778833 0.000000 35 H 8.215305 3.061753 4.278840 4.722917 0.000000 36 H 9.952652 2.503040 4.740264 4.524237 1.775893 37 H 9.054300 2.485512 4.903847 4.855916 1.774415 38 H 8.597609 4.033056 2.560417 3.472967 3.480695 39 H 10.376850 4.299986 4.507261 4.624584 3.483940 40 H 13.887834 4.520670 6.126478 4.665774 6.465100 41 H 12.858148 5.798295 6.571792 6.165763 5.526667 42 H 11.880010 4.722947 3.644492 2.545670 6.708024 43 H 6.628304 5.173742 4.587999 5.247688 5.931133 44 H 11.127728 6.856604 4.778549 5.183767 7.046711 45 H 4.583596 6.844416 5.935934 7.032777 6.641442 46 H 4.599186 5.558224 4.377688 5.886515 3.815922 47 H 2.672600 8.958689 7.704855 9.070996 8.136017 48 H 2.673288 8.038526 6.602027 8.237466 6.064664 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115728 4.659058 2.402310 0.000000 40 H 4.978542 6.192729 6.007489 4.954014 0.000000 41 H 4.495362 6.265504 4.738741 2.502602 4.302423 42 H 6.196430 7.013978 4.498291 5.230515 4.220478 43 H 6.849892 5.676917 6.556552 8.259596 9.368171 44 H 7.089121 8.242357 3.652965 4.475311 6.711782 45 H 7.968146 6.712023 7.407142 9.221837 11.202932 46 H 5.510587 4.979416 4.222073 5.847597 9.407368 47 H 9.698069 8.517399 8.749452 10.635291 13.285132 48 H 7.819057 7.243696 6.302698 7.904240 11.831316 41 42 43 44 45 41 H 0.000000 42 H 5.995982 0.000000 43 H 10.430403 7.574253 0.000000 44 H 5.422341 4.165623 9.274286 0.000000 45 H 11.588953 9.326905 2.285510 10.236699 0.000000 46 H 8.331786 7.907887 4.774904 7.380346 4.298009 47 H 13.104231 11.229848 4.720163 11.421566 2.460729 48 H 10.349791 10.106242 6.331244 8.969426 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865555 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573070923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030104211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000861 -0.000001135 -0.000000985 2 9 0.000000623 -0.000000848 0.000000754 3 9 -0.000000434 0.000000923 0.000001973 4 8 -0.000000352 0.000000628 0.000000586 5 7 0.000000447 -0.000000390 0.000002025 6 7 0.000000016 -0.000000044 -0.000001153 7 7 -0.000000125 0.000000217 0.000002133 8 7 0.000000339 -0.000000390 0.000003308 9 7 -0.000000567 0.000000691 -0.000002448 10 6 -0.000000070 0.000000144 0.000000226 11 6 0.000000029 -0.000000264 -0.000000474 12 6 0.000000333 -0.000000604 0.000000977 13 6 -0.000000268 0.000000230 0.000000979 14 6 -0.000000367 0.000000531 -0.000001053 15 6 0.000000365 -0.000000695 -0.000000943 16 6 0.000000147 -0.000000111 0.000000727 17 6 -0.000000536 0.000000962 0.000001179 18 6 0.000000316 -0.000000581 -0.000001392 19 6 0.000000217 0.000000010 0.000001471 20 6 -0.000000619 0.000001265 0.000001405 21 6 0.000000364 -0.000000585 0.000002265 22 6 0.000000793 -0.000001531 -0.000001470 23 6 -0.000000664 0.000000658 0.000001625 24 6 0.000000165 -0.000000311 -0.000001603 25 6 -0.000000025 0.000000394 0.000002654 26 6 0.000000450 -0.000000779 -0.000002032 27 6 -0.000000213 0.000000325 -0.000001494 28 6 0.000000280 -0.000000450 -0.000002381 29 6 -0.000000437 0.000000589 -0.000001632 30 6 -0.000000218 0.000000191 -0.000002048 31 6 -0.000000484 0.000000415 -0.000002242 32 1 0.000000335 -0.000000511 -0.000000511 33 1 0.000000482 -0.000000646 0.000000675 34 1 0.000000773 -0.000000971 0.000000844 35 1 -0.000000617 0.000000837 -0.000001050 36 1 -0.000000495 0.000000729 -0.000000743 37 1 -0.000000270 0.000000296 -0.000001647 38 1 -0.000000427 0.000000644 0.000000974 39 1 -0.000000896 0.000001368 0.000000958 40 1 0.000000269 -0.000000358 0.000001417 41 1 -0.000001098 0.000001752 0.000001636 42 1 0.000000921 -0.000001094 0.000002286 43 1 0.000001081 -0.000001821 -0.000001658 44 1 -0.000000294 0.000000691 0.000003274 45 1 0.000000770 -0.000001278 -0.000002292 46 1 -0.000000492 0.000000619 -0.000001047 47 1 0.000000406 -0.000000814 -0.000002644 48 1 -0.000000815 0.000001102 -0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000047 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.32D-11 DEPred=-1.20D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.19476282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00001 -0.00001 0.00519 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00452 D4 3.12567 0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84975 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 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3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.268180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645125 2.625603 2 9 0 -3.560384 -0.997023 1.758464 3 9 0 -6.956534 -0.901358 -1.468949 4 8 0 -0.770050 0.266341 -1.211779 5 7 0 -2.127421 1.985370 0.758449 6 7 0 1.553466 -1.072884 0.258503 7 7 0 -1.847163 2.694292 -0.356560 8 7 0 -3.715146 3.485887 0.629595 9 7 0 8.604807 0.948077 -1.738066 10 6 0 -1.495739 -0.219738 -0.106951 11 6 0 -0.874990 -1.587782 0.300827 12 6 0 -1.371152 0.792304 1.060046 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802826 -2.540053 -0.894126 15 6 0 0.486436 -1.413593 0.912337 16 6 0 -3.933701 -0.792076 0.472929 17 6 0 -3.419116 -0.217998 -1.772635 18 6 0 2.652043 -0.969272 1.079840 19 6 0 -5.274919 -0.960550 0.168007 20 6 0 -4.754758 -0.376490 -2.130784 21 6 0 -3.248287 2.459364 1.322255 22 6 0 2.407036 -1.242424 2.403199 23 6 0 -5.662746 -0.745292 -1.148044 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827863 3.582710 -0.387811 26 6 0 5.135990 -0.650109 1.222206 27 6 0 3.975507 -0.100877 -0.826455 28 6 0 6.337637 -0.258589 0.653766 29 6 0 5.172017 0.291827 -1.406250 30 6 0 6.360802 0.216225 -0.666402 31 6 0 7.597644 0.619457 -1.257424 32 1 0 -1.535685 -2.012693 1.063685 33 1 0 -0.318985 1.059885 1.182465 34 1 0 -1.749377 0.384427 1.996087 35 1 0 -0.130767 -2.138340 -1.653805 36 1 0 -1.793454 -2.675382 -1.336233 37 1 0 -0.427949 -3.516436 -0.576270 38 1 0 -0.979133 1.217329 -1.286368 39 1 0 -2.686994 0.064210 -2.521123 40 1 0 -5.989051 -1.246857 0.931379 41 1 0 -5.092925 -0.218763 -3.149163 42 1 0 -3.672773 2.036702 2.221840 43 1 0 3.089897 -1.218573 3.241062 44 1 0 -2.894441 4.325751 -1.170338 45 1 0 5.135244 -1.030735 2.238687 46 1 0 3.048584 -0.045161 -1.387244 47 1 0 7.260729 -0.322554 1.220859 48 1 0 5.194290 0.658942 -2.427384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550892 4.266661 6.300971 0.000000 5 N 4.998576 3.456600 6.051019 2.946067 0.000000 6 N 2.562269 5.329831 8.685253 3.058428 4.811631 7 N 5.874070 4.586312 6.346006 2.790433 1.350688 8 N 7.092958 4.625450 5.844520 4.736003 2.188384 9 N 9.346485 12.806288 15.673167 9.414335 11.067488 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112080 6.370908 2.395154 3.813846 12 C 3.594497 2.912425 6.360881 2.408141 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826810 14 C 3.952463 4.125688 6.394049 2.824504 4.996500 15 C 1.749860 4.155263 7.831393 2.985432 4.290558 16 C 5.230959 1.354242 3.594490 3.737268 3.325413 17 C 6.230558 3.618770 3.615595 2.750762 3.595788 18 C 2.537308 6.249444 9.941111 4.299882 5.628186 19 C 6.549093 2.338913 2.347543 4.868564 4.351300 20 C 7.389887 4.115561 2.358248 4.139528 4.563874 21 C 5.881041 3.497756 5.730303 4.168012 1.341226 22 C 1.713114 6.007163 10.138358 5.043641 5.803892 23 C 7.500752 3.595982 1.342097 4.996593 4.856929 24 C 3.976587 7.616410 11.075404 5.078021 6.588551 25 C 7.018623 5.110483 6.190448 3.988961 2.087109 26 C 4.704941 8.719796 12.390907 6.453331 7.740669 27 C 4.966003 8.017140 10.980123 4.775316 6.641542 28 C 6.079132 9.986814 13.477910 7.367159 8.758055 29 C 6.285010 9.377173 12.187262 5.945303 7.799731 30 C 6.760639 10.285031 13.388223 7.151853 8.786922 31 C 8.185520 11.670911 14.634948 8.375266 10.025285 32 H 2.798285 2.369326 6.085631 3.310276 4.053126 33 H 3.249176 3.881921 7.411716 2.562338 2.075271 34 H 3.285808 2.290112 6.385468 3.356103 2.058564 35 H 4.398233 4.970760 6.939409 2.527165 5.177893 36 H 4.823029 3.939045 5.460968 3.117143 5.120726 37 H 3.893268 4.648717 7.089283 3.851014 5.910968 38 H 5.148862 4.564780 6.344407 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330217 3.841818 40 H 6.966789 2.577773 2.610933 5.841307 5.038788 41 H 8.342797 5.199921 2.600403 4.761936 5.377904 42 H 5.774116 3.070967 5.747800 4.832154 2.128911 43 H 2.450278 6.817141 11.100253 6.077167 6.606741 44 H 7.961936 6.111734 6.626646 4.581873 3.128245 45 H 4.438192 8.708944 12.648099 6.961367 8.002143 46 H 4.890285 7.381055 10.042018 3.835334 5.959705 47 H 6.784024 10.855432 14.481045 8.411774 9.678724 48 H 7.108609 9.844180 12.288030 6.099606 8.094220 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976989 2.255767 0.000000 9 N 7.602104 10.686510 12.799513 0.000000 10 C 3.187329 2.945739 4.381773 10.297833 0.000000 11 C 2.482803 4.439981 5.823804 10.022685 1.556649 12 C 3.560166 2.418867 3.596525 10.362116 1.549720 13 C 4.629038 3.311612 4.122949 11.725942 1.531752 14 C 3.005536 5.364511 6.864058 10.068905 2.546298 15 C 1.296971 4.891881 6.460507 8.860591 2.528489 16 C 5.498530 4.146860 4.286406 12.850323 2.570504 17 C 5.439019 3.599686 4.424603 12.080383 2.544383 18 C 1.375573 5.977274 7.784103 6.859462 4.378855 19 C 6.829908 5.038110 4.734634 14.139405 3.860907 20 C 6.781397 4.586031 4.859881 13.430810 3.839489 21 C 6.055177 2.199263 1.323437 12.334723 3.505944 22 C 2.314529 6.419674 7.936228 7.769217 4.751673 23 C 7.359308 5.197679 4.985583 14.379802 4.327128 24 C 2.448262 6.698678 8.664253 5.391958 5.478790 25 C 6.425599 1.323645 1.353426 11.809760 4.038818 26 C 3.733891 7.902021 9.787761 4.832195 6.777293 27 C 2.826343 6.475898 8.609942 4.833400 5.519633 28 C 4.869046 8.759635 10.727541 3.509553 7.870323 29 C 4.210433 7.492834 9.660660 3.510672 6.812404 30 C 5.062384 8.579481 10.672161 2.592225 7.888490 31 C 6.457100 9.711893 11.821864 1.163351 9.204208 32 H 3.327824 4.926441 5.930672 10.929115 2.141651 33 H 2.984709 2.715734 4.210114 9.390212 2.164435 34 H 4.006460 3.298482 3.917985 11.021376 2.202751 35 H 2.762021 5.289914 7.049370 9.265167 2.817257 36 H 4.038942 5.458575 6.746749 11.018836 2.762237 37 H 3.254811 6.374604 7.828940 10.142600 3.496949 38 H 3.747767 1.949215 4.037703 9.598355 1.929525 39 H 5.196230 3.508273 4.763612 11.353377 2.707017 40 H 7.574470 5.860604 5.259334 14.997479 4.724718 41 H 7.517727 5.178755 5.468247 13.819572 4.711136 42 H 6.390446 3.226984 2.153410 12.946233 3.905671 43 H 3.358200 7.254512 8.675270 7.739530 5.764973 44 H 7.139378 2.102542 2.149113 11.998487 4.873257 45 H 4.092926 8.328573 10.065707 5.636322 7.080231 46 H 2.449506 5.703968 7.892020 5.655193 4.724458 47 H 5.836264 9.723338 11.632869 3.489454 8.857166 48 H 4.844463 7.616628 9.834368 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887634 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556421 3.638537 1.395847 3.606756 4.887930 18 C 3.664611 4.391997 5.858031 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826876 20 C 4.736302 4.795442 2.440053 4.672054 6.148681 21 C 4.801587 2.524179 3.399566 5.990558 5.395923 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072635 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511376 6.978104 5.317743 3.577391 25 C 5.569732 3.464775 4.004742 6.468798 6.134982 26 C 6.153052 6.667064 8.284594 6.581814 4.721999 27 C 5.197016 5.739635 6.963625 5.365317 4.113422 28 C 7.342568 7.790691 9.377595 7.654231 5.969711 29 C 6.558455 7.010431 8.228379 6.631784 5.498997 30 C 7.519751 7.943273 9.356032 7.678964 6.297372 31 C 8.893007 9.264979 10.649476 8.982337 7.707816 32 H 1.094997 2.809820 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863495 4.219226 3.066961 35 H 2.162769 4.182369 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884113 2.130352 3.602693 4.903388 40 H 5.164054 5.049726 3.426894 5.648164 6.477662 41 H 5.618507 5.708879 3.426470 5.373875 7.003761 42 H 4.965357 2.862823 3.707328 6.236387 5.560428 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419687 4.447502 4.797087 7.182646 6.979107 45 H 6.339441 6.858998 8.567869 6.881369 4.849454 46 H 4.541332 5.121000 6.101642 4.615302 3.704765 47 H 8.284756 8.705064 10.370767 8.626203 6.868522 48 H 7.023324 7.435387 8.466952 6.967773 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749815 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429724 4.095826 6.828485 4.139485 4.715400 22 C 6.643320 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875240 7.707173 1.467795 9.227314 9.083149 25 C 4.593745 4.088116 7.273508 5.190204 4.735624 26 C 9.101695 9.074450 2.508411 10.468750 10.447215 27 C 8.044981 7.455832 2.477827 9.343360 8.831464 28 C 10.286773 10.054019 3.777594 11.643890 11.437169 29 C 9.360569 8.614042 3.757830 10.638853 9.975592 30 C 10.406321 9.851857 4.267277 11.724804 11.227261 31 C 11.745572 11.060550 5.696124 13.047266 12.423224 32 H 2.754883 3.848759 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599309 5.447253 5.719866 34 H 2.911260 4.165838 4.695158 4.192884 5.161624 35 H 4.560453 3.809865 4.072292 5.582875 4.971208 36 H 3.376472 2.978583 5.339538 4.162209 3.832171 37 H 4.562154 4.610646 4.326326 5.529884 5.567499 38 H 3.982751 2.872306 4.854441 5.031117 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335979 4.593892 7.095305 3.970972 5.093085 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474718 4.613426 7.991499 5.950027 5.147262 45 H 9.242328 9.483055 2.740984 10.614337 10.832010 46 H 7.264326 6.481477 2.664157 8.516892 7.845685 47 H 11.229208 11.091936 4.655977 12.595952 12.474307 48 H 9.686975 8.682655 4.627605 10.907023 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844015 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229352 7.989408 0.000000 26 C 8.942870 3.031958 11.056213 1.403336 9.161434 27 C 7.959584 3.767478 9.665124 1.403399 7.749004 28 C 9.986195 4.413396 12.144653 2.424900 9.992340 29 C 9.112874 4.950853 10.887350 2.425464 8.710064 30 C 10.065833 5.213671 12.071545 2.799734 9.789913 31 C 11.299301 6.618849 13.330883 4.228608 10.873283 32 H 4.795743 4.234698 4.850844 5.688860 5.923267 33 H 3.249444 3.771209 6.102927 4.611370 3.889072 34 H 2.646912 4.481982 5.145511 5.960042 4.132204 35 H 6.301963 4.868510 5.727056 4.860585 6.450386 36 H 5.962357 5.803519 4.328058 6.373981 6.413518 37 H 6.875237 4.699522 5.950568 5.373739 7.496197 38 H 3.673775 5.579375 5.080084 5.528073 3.133726 39 H 4.563262 7.204539 3.375758 7.307360 4.117123 40 H 4.626083 8.524117 2.163803 9.959940 5.920987 41 H 5.528891 9.387547 2.146254 9.745195 5.216010 42 H 1.080780 6.910112 4.801625 8.229444 3.148697 43 H 7.575065 1.081149 9.802909 2.946122 8.440434 44 H 3.133947 8.478231 5.777499 8.570716 1.081153 45 H 9.127115 2.741349 11.320249 2.164144 9.570446 46 H 7.298261 4.026473 8.742693 2.147549 6.978033 47 H 10.871465 5.079608 13.145594 3.409910 10.937029 48 H 9.411611 5.892242 11.021971 3.410703 8.778566 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451781 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385450 33 H 5.716854 4.881167 6.806506 6.119025 6.982093 34 H 7.005529 6.401294 8.222840 7.712987 8.537689 35 H 6.182637 4.658031 7.120295 5.838365 6.975629 36 H 7.659278 6.337891 8.712957 7.571460 8.677669 37 H 6.512124 5.578446 7.609186 6.822855 7.747775 38 H 6.868405 5.147586 7.712170 6.221540 7.433788 39 H 8.701830 6.876632 9.572256 7.940957 9.237191 40 H 11.144830 10.183107 12.369357 11.506585 12.538436 41 H 11.132189 9.361909 12.046643 10.424369 11.727795 42 H 9.263505 8.506323 10.389203 9.717919 10.598524 43 H 2.930090 4.310249 4.261864 5.311689 5.293934 44 H 9.745320 8.179821 10.467798 9.021969 10.139115 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295785 3.306842 0.000000 34 H 9.899868 2.580934 1.778833 0.000000 35 H 8.215284 3.061753 4.278843 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524237 1.775893 37 H 9.054266 2.485513 4.903849 4.855916 1.774415 38 H 8.597638 4.033055 2.560414 3.472968 3.480696 39 H 10.376849 4.299987 4.507261 4.624591 3.483930 40 H 13.887846 4.520673 6.126480 4.665782 6.465092 41 H 12.858142 5.798295 6.571792 6.165772 5.526652 42 H 11.880074 4.722930 3.644498 2.545669 6.708011 43 H 6.628312 5.173742 4.587992 5.247680 5.931136 44 H 11.127804 6.856598 4.778549 5.183768 7.046709 45 H 4.583595 6.844426 5.935901 7.032748 6.641473 46 H 4.599186 5.558215 4.377791 5.886587 3.815852 47 H 2.672599 8.958693 7.704848 9.070988 8.136030 48 H 2.673289 8.038518 6.602119 8.237535 6.064606 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659052 2.402310 0.000000 40 H 4.978532 6.192726 6.007487 4.954014 0.000000 41 H 4.495353 6.265495 4.738740 2.502601 4.302423 42 H 6.196407 7.013960 4.498288 5.230505 4.220449 43 H 6.849893 5.676922 6.556542 8.259587 9.368177 44 H 7.089115 8.242353 3.652966 4.475308 6.711765 45 H 7.968173 6.712065 7.407118 9.221828 11.202933 46 H 5.510535 4.979329 4.222150 5.847606 9.407387 47 H 9.698080 8.517414 8.749443 10.635282 13.285135 48 H 7.819009 7.243617 6.302767 7.904248 11.831335 41 42 43 44 45 41 H 0.000000 42 H 5.995968 0.000000 43 H 10.430397 7.574255 0.000000 44 H 5.422333 4.165623 9.274280 0.000000 45 H 11.588946 9.326877 2.285494 10.236661 0.000000 46 H 8.331786 7.907989 4.774916 7.380478 4.298010 47 H 13.104222 11.229850 4.720160 11.421560 2.460728 48 H 10.349789 10.106351 6.331257 8.969572 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574204383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031236874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2295 2030. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2423 721. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000929 -0.000001802 -0.000001244 2 9 0.000000537 -0.000000839 0.000000657 3 9 -0.000000699 0.000000897 0.000001918 4 8 -0.000000471 0.000000654 0.000000217 5 7 0.000000017 -0.000000340 0.000001626 6 7 0.000000144 -0.000000405 -0.000000994 7 7 0.000000183 0.000000210 0.000001971 8 7 0.000000376 -0.000000142 0.000002954 9 7 -0.000000578 0.000000686 -0.000002462 10 6 -0.000000040 -0.000000043 0.000000687 11 6 0.000000104 0.000000008 -0.000000536 12 6 0.000000484 -0.000000443 0.000000805 13 6 -0.000000107 0.000000375 0.000000646 14 6 -0.000000353 0.000000383 -0.000000979 15 6 0.000000216 -0.000000202 -0.000000791 16 6 0.000000234 -0.000000224 0.000001231 17 6 -0.000000616 0.000001024 0.000001097 18 6 0.000000373 -0.000000742 -0.000001401 19 6 -0.000000113 0.000000036 0.000001247 20 6 -0.000000865 0.000001147 0.000001509 21 6 0.000000757 -0.000000662 0.000002575 22 6 0.000000819 -0.000001021 -0.000001385 23 6 -0.000000061 0.000000788 0.000001589 24 6 0.000000177 -0.000000443 -0.000001682 25 6 -0.000000235 0.000000126 0.000003132 26 6 0.000000449 -0.000000760 -0.000002132 27 6 -0.000000368 0.000000346 -0.000001352 28 6 0.000000166 -0.000000550 -0.000002263 29 6 -0.000000436 0.000000601 -0.000001540 30 6 -0.000000186 0.000000178 -0.000002096 31 6 -0.000000366 0.000000508 -0.000002301 32 1 0.000000345 -0.000000560 -0.000000485 33 1 0.000000408 -0.000000582 0.000000709 34 1 0.000000629 -0.000001062 0.000000793 35 1 -0.000000602 0.000000871 -0.000001040 36 1 -0.000000527 0.000000721 -0.000000755 37 1 -0.000000272 0.000000299 -0.000001682 38 1 -0.000000370 0.000000727 0.000001021 39 1 -0.000000819 0.000001360 0.000001022 40 1 0.000000341 -0.000000363 0.000001476 41 1 -0.000001080 0.000001745 0.000001697 42 1 0.000000726 -0.000001054 0.000002395 43 1 0.000001137 -0.000001711 -0.000001708 44 1 -0.000000272 0.000000619 0.000003292 45 1 0.000000731 -0.000001327 -0.000002274 46 1 -0.000000452 0.000000647 -0.000001056 47 1 0.000000433 -0.000000825 -0.000002660 48 1 -0.000000825 0.000001147 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001115 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 0.000000054 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=-2.27D-11 R= 5.61D-01 Trust test= 5.61D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.74530952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 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 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.356506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645163 2.625601 2 9 0 -3.560378 -0.997014 1.758473 3 9 0 -6.956547 -0.901349 -1.468921 4 8 0 -0.770055 0.266310 -1.211799 5 7 0 -2.127401 1.985371 0.758417 6 7 0 1.553460 -1.072894 0.258505 7 7 0 -1.847141 2.694276 -0.356602 8 7 0 -3.715097 3.485918 0.629567 9 7 0 8.604787 0.948146 -1.738041 10 6 0 -1.495738 -0.219753 -0.106960 11 6 0 -0.874995 -1.587795 0.300831 12 6 0 -1.371141 0.792301 1.060025 13 6 0 -2.971510 -0.418705 -0.465822 14 6 0 -0.802836 -2.540078 -0.894113 15 6 0 0.486432 -1.413609 0.912339 16 6 0 -3.933701 -0.792072 0.472939 17 6 0 -3.419126 -0.218015 -1.772632 18 6 0 2.652039 -0.969286 1.079841 19 6 0 -5.274922 -0.960540 0.168026 20 6 0 -4.754770 -0.376501 -2.130772 21 6 0 -3.248248 2.459393 1.322233 22 6 0 2.407035 -1.242447 2.403199 23 6 0 -5.662755 -0.745289 -1.148024 24 6 0 3.938450 -0.572862 0.494680 25 6 0 -2.827826 3.582710 -0.387852 26 6 0 5.135991 -0.650163 1.222191 27 6 0 3.975488 -0.100810 -0.826427 28 6 0 6.337635 -0.258626 0.653757 29 6 0 5.171995 0.291911 -1.406216 30 6 0 6.360788 0.216258 -0.666387 31 6 0 7.597627 0.619510 -1.257403 32 1 0 -1.535691 -2.012697 1.063692 33 1 0 -0.318973 1.059875 1.182442 34 1 0 -1.749371 0.384436 1.996069 35 1 0 -0.130774 -2.138376 -1.653796 36 1 0 -1.793464 -2.675406 -1.336220 37 1 0 -0.427965 -3.516460 -0.576248 38 1 0 -0.979128 1.217299 -1.286394 39 1 0 -2.687005 0.064183 -2.521126 40 1 0 -5.989051 -1.246836 0.931405 41 1 0 -5.092943 -0.218780 -3.149151 42 1 0 -3.672733 2.036751 2.221828 43 1 0 3.089898 -1.218594 3.241060 44 1 0 -2.894399 4.325743 -1.170387 45 1 0 5.135252 -1.030845 2.238651 46 1 0 3.048559 -0.045055 -1.387203 47 1 0 7.260734 -0.322631 1.220835 48 1 0 5.194260 0.659080 -2.427332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550912 4.266662 6.300970 0.000000 5 N 4.998604 3.456610 6.051019 2.946066 0.000000 6 N 2.562269 5.329822 8.685255 3.058428 4.811614 7 N 5.874098 4.586321 6.346006 2.790429 1.350688 8 N 7.092985 4.625478 5.844549 4.736009 2.188384 9 N 9.346483 12.806268 15.673167 9.414323 11.067429 10 C 3.817437 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370911 2.395155 3.813846 12 C 3.594523 2.912428 6.360878 2.408143 1.444407 13 C 4.996174 2.372488 4.137592 2.423248 2.826811 14 C 3.952452 4.125688 6.394059 2.824502 4.996500 15 C 1.749860 4.155258 7.831395 2.985439 4.290556 16 C 5.230962 1.354241 3.594490 3.737268 3.325418 17 C 6.230567 3.618770 3.615596 2.750760 3.595785 18 C 2.537307 6.249434 9.941112 4.299888 5.628175 19 C 6.549094 2.338913 2.347543 4.868563 4.351303 20 C 7.389894 4.115561 2.358248 4.139526 4.563872 21 C 5.881067 3.497782 5.730323 4.168018 1.341225 22 C 1.713114 6.007157 10.138359 5.043655 5.803897 23 C 7.500755 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616397 11.075405 5.078021 6.588525 25 C 7.018650 5.110501 6.190462 3.988963 2.087108 26 C 4.704941 8.719790 12.390909 6.453340 7.740670 27 C 4.966000 8.017117 10.980120 4.775297 6.641470 28 C 6.079131 9.986805 13.477912 7.367164 8.758042 29 C 6.285008 9.377149 12.187261 5.945284 7.799655 30 C 6.760637 10.285014 13.388223 7.151846 8.786875 31 C 8.185518 11.670892 14.634948 8.375256 10.025231 32 H 2.798281 2.369323 6.085630 3.310277 4.053130 33 H 3.249204 3.881921 7.411714 2.562345 2.075272 34 H 3.285836 2.290109 6.385457 3.356103 2.058563 35 H 4.398223 4.970762 6.939422 2.527163 5.177893 36 H 4.823020 3.939049 5.460980 3.117136 5.120728 37 H 3.893247 4.648715 7.089292 3.851013 5.910970 38 H 5.148883 4.564784 6.344409 0.976553 2.467735 39 H 6.424235 4.494874 4.502041 2.330213 3.841812 40 H 6.966787 2.577772 2.610933 5.841306 5.038793 41 H 8.342804 5.199921 2.600402 4.761933 5.377900 42 H 5.774142 3.071002 5.747825 4.832163 2.128912 43 H 2.450280 6.817135 11.100253 6.077181 6.606748 44 H 7.961963 6.111750 6.626662 4.581872 3.128245 45 H 4.438191 8.708944 12.648101 6.961384 8.002173 46 H 4.890283 7.381026 10.042014 3.835299 5.959603 47 H 6.784024 10.855428 14.481048 8.411784 9.678728 48 H 7.108606 9.844150 12.288026 6.099576 8.094118 6 7 8 9 10 6 N 0.000000 7 N 5.112143 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686446 12.799429 0.000000 10 C 3.187323 2.945737 4.381783 10.297817 0.000000 11 C 2.482803 4.439980 5.823815 10.022687 1.556649 12 C 3.560151 2.418867 3.596526 10.362075 1.549720 13 C 4.629036 3.311613 4.122970 11.725931 1.531752 14 C 3.005544 5.364508 6.864073 10.068927 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528490 16 C 5.498525 4.146865 4.286435 12.850310 2.570504 17 C 5.439021 3.599683 4.424622 12.080381 2.544383 18 C 1.375573 5.977263 7.784087 6.859462 4.378853 19 C 6.829906 5.038114 4.734666 14.139395 3.860908 20 C 6.781400 4.586029 4.859905 13.430811 3.839489 21 C 6.055161 2.199263 1.323437 12.334650 3.505953 22 C 2.314530 6.419681 7.936228 7.769214 4.751678 23 C 7.359308 5.197679 4.985612 14.379798 4.327128 24 C 2.448262 6.698652 8.664218 5.391957 5.478783 25 C 6.425582 1.323645 1.353425 11.809682 4.038822 26 C 3.733887 7.902024 9.787754 4.832195 6.777295 27 C 2.826348 6.475820 8.609857 4.833400 5.519610 28 C 4.869043 8.759624 10.727517 3.509554 7.870320 29 C 4.210437 7.492751 9.660564 3.510671 6.812381 30 C 5.062385 8.579431 10.672096 2.592225 7.888477 31 C 6.457101 9.711835 11.821788 1.163351 9.204193 32 H 3.327824 4.926442 5.930686 10.929117 2.141651 33 H 2.984689 2.715736 4.210109 9.390164 2.164436 34 H 4.006449 3.298482 3.917984 11.021340 2.202749 35 H 2.762027 5.289910 7.049383 9.265189 2.817258 36 H 4.038948 5.458572 6.746770 11.018857 2.762236 37 H 3.254824 6.374602 7.828955 10.142636 3.496949 38 H 3.747759 1.949210 4.037706 9.598325 1.929526 39 H 5.196234 3.508265 4.763624 11.353378 2.707016 40 H 7.574466 5.860610 5.259367 14.997466 4.724718 41 H 7.517733 5.178750 5.468268 13.819578 4.711136 42 H 6.390432 3.226984 2.153410 12.946162 3.905685 43 H 3.358199 7.254521 8.675269 7.739523 5.764979 44 H 7.139361 2.102542 2.149113 11.998403 4.873261 45 H 4.092918 8.328606 10.065733 5.636324 7.080240 46 H 2.449515 5.703854 7.891905 5.655193 4.724424 47 H 5.836261 9.723344 11.632863 3.489455 8.857168 48 H 4.844468 7.616513 9.834240 3.491472 7.135303 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556423 3.638533 1.395847 3.606764 4.887934 18 C 3.664611 4.391988 5.858030 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860312 5.826875 20 C 4.736305 4.795439 2.440053 4.672063 6.148684 21 C 4.801597 2.524180 3.399585 5.990572 5.395924 22 C 3.912920 4.496547 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186960 6.519529 24 C 4.923101 5.511356 6.978100 5.317751 3.577390 25 C 5.569736 3.464775 4.004753 6.468804 6.134982 26 C 6.153049 6.667065 8.284596 6.581807 4.721997 27 C 5.197020 5.739581 6.963611 5.365351 4.113424 28 C 7.342566 7.790682 9.377594 7.654231 5.969709 29 C 6.558460 7.010375 8.228365 6.631818 5.498999 30 C 7.519752 7.943239 9.356024 7.678982 6.297372 31 C 8.893009 9.264941 10.649467 8.982358 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088849 2.863488 4.219225 3.066961 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728802 39 H 3.738430 3.884108 2.130351 3.602699 4.903392 40 H 5.164053 5.049725 3.426894 5.648170 6.477659 41 H 5.618511 5.708875 3.426470 5.373885 7.003766 42 H 4.965371 2.862826 3.707350 6.236407 5.560432 43 H 4.949913 5.357376 7.149928 5.830897 3.498429 44 H 6.419690 4.447501 4.797098 7.182651 6.979107 45 H 6.339433 6.859021 8.567875 6.881343 4.849447 46 H 4.541341 5.120921 6.101621 4.615356 3.704770 47 H 8.284753 8.705067 10.370769 8.626194 6.868520 48 H 7.023330 7.435314 8.466932 6.967821 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429748 4.095840 6.828469 4.139510 4.715417 22 C 6.643318 7.240938 1.373287 8.005494 8.520459 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875232 7.707175 1.467794 9.227309 9.083152 25 C 4.593761 4.088125 7.273494 5.190221 4.735635 26 C 9.101693 9.074455 2.508410 10.468749 10.447220 27 C 8.044965 7.455827 2.477827 9.343348 8.831463 28 C 10.286768 10.054024 3.777593 11.643887 11.437174 29 C 9.360552 8.614037 3.757829 10.638841 9.975591 30 C 10.406310 9.851857 4.267277 11.724796 11.227263 31 C 11.745559 11.060549 5.696124 13.047257 12.423225 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599296 5.447251 5.719866 34 H 2.911252 4.165829 4.695151 4.192875 5.161615 35 H 4.560459 3.809877 4.072295 5.582884 4.971222 36 H 3.376479 2.978590 5.339540 4.162219 3.832181 37 H 4.562156 4.610653 4.326332 5.529889 5.567507 38 H 3.982754 2.872307 4.854440 5.031120 4.184334 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403966 1.084588 42 H 3.336010 4.593909 7.095289 3.971003 5.093106 43 H 7.561438 8.276815 2.219176 8.915175 9.544869 44 H 5.474733 4.613435 7.991485 5.950044 5.147273 45 H 9.242330 9.483062 2.740981 10.614337 10.832016 46 H 7.264303 6.481467 2.664158 8.516876 7.845680 47 H 11.229207 11.091942 4.655976 12.595952 12.474314 48 H 9.686954 8.682646 4.627605 10.907008 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711901 8.830621 0.000000 24 C 7.843982 2.536931 9.742246 0.000000 25 C 2.088776 7.646953 5.229366 7.989377 0.000000 26 C 8.942864 3.031959 11.056215 1.403336 9.161432 27 C 7.959507 3.767474 9.665118 1.403399 7.748920 28 C 9.986173 4.413396 12.144654 2.424900 9.992322 29 C 9.112788 4.950848 10.887344 2.425463 8.709969 30 C 10.065776 5.213668 12.071543 2.799734 9.789853 31 C 11.299234 6.618847 13.330880 4.228607 10.873212 32 H 4.795757 4.234697 4.850842 5.688860 5.923274 33 H 3.249438 3.771214 6.102926 4.611344 3.889071 34 H 2.646911 4.481988 5.145500 5.960025 4.132203 35 H 6.301974 4.868508 5.727068 4.860594 6.450390 36 H 5.962376 5.803518 4.328069 6.373989 6.413526 37 H 6.875250 4.699518 5.950576 5.373755 7.496203 38 H 3.673777 5.579385 5.080085 5.528062 3.133725 39 H 4.563270 7.204548 3.375758 7.307365 4.117126 40 H 4.626109 8.524111 2.163803 9.959933 5.921005 41 H 5.528904 9.387553 2.146254 9.745201 5.216019 42 H 1.080780 6.910110 4.801651 8.229413 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440438 44 H 3.133947 8.478235 5.777514 8.570684 1.081153 45 H 9.127139 2.741353 11.320251 2.164144 9.570477 46 H 7.298156 4.026467 8.742684 2.147550 6.977914 47 H 10.871460 5.079610 13.145596 3.409910 10.937029 48 H 9.411498 5.892236 11.021963 3.410703 8.778437 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131962 8.076762 7.510308 8.385452 33 H 5.716855 4.881100 6.806495 6.118958 6.982053 34 H 7.005533 6.401247 8.222834 7.712938 8.537660 35 H 6.182628 4.658068 7.120293 5.838403 6.975647 36 H 7.659270 6.337921 8.712957 7.571492 8.677686 37 H 6.512115 5.578499 7.609188 6.822909 7.747805 38 H 6.868412 5.147543 7.712169 6.221496 7.433764 39 H 8.701838 6.876630 9.572263 7.940955 9.237194 40 H 11.144825 10.183093 12.369351 11.506571 12.538425 41 H 11.132197 9.361912 12.046651 10.424374 11.727801 42 H 9.263498 8.506251 10.389180 9.717838 10.598468 43 H 2.930093 4.310239 4.261863 5.311679 5.293927 44 H 9.745319 8.179733 10.467779 9.021870 10.139052 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295741 3.306842 0.000000 34 H 9.899834 2.580936 1.778833 0.000000 35 H 8.215305 3.061753 4.278840 4.722917 0.000000 36 H 9.952652 2.503040 4.740264 4.524237 1.775893 37 H 9.054300 2.485512 4.903847 4.855916 1.774415 38 H 8.597610 4.033056 2.560418 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624583 3.483941 40 H 13.887834 4.520670 6.126477 4.665773 6.465100 41 H 12.858149 5.798295 6.571792 6.165762 5.526667 42 H 11.880010 4.722950 3.644491 2.545670 6.708026 43 H 6.628305 5.173742 4.587998 5.247689 5.931133 44 H 11.127729 6.856604 4.778549 5.183767 7.046711 45 H 4.583596 6.844417 5.935929 7.032774 6.641446 46 H 4.599186 5.558223 4.377695 5.886520 3.815916 47 H 2.672600 8.958689 7.704852 9.070994 8.136020 48 H 2.673288 8.038525 6.602033 8.237470 6.064660 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818357 0.000000 39 H 3.115729 4.659058 2.402309 0.000000 40 H 4.978542 6.192729 6.007489 4.954014 0.000000 41 H 4.495363 6.265505 4.738741 2.502602 4.302423 42 H 6.196433 7.013980 4.498292 5.230517 4.220482 43 H 6.849892 5.676917 6.556553 8.259596 9.368171 44 H 7.089121 8.242358 3.652965 4.475311 6.711784 45 H 7.968149 6.712028 7.407141 9.221837 11.202931 46 H 5.510583 4.979409 4.222080 5.847599 9.407370 47 H 9.698071 8.517402 8.749451 10.635291 13.285132 48 H 7.819054 7.243691 6.302702 7.904242 11.831317 41 42 43 44 45 41 H 0.000000 42 H 5.995985 0.000000 43 H 10.430403 7.574251 0.000000 44 H 5.422342 4.165623 9.274285 0.000000 45 H 11.588953 9.326898 2.285509 10.236693 0.000000 46 H 8.331788 7.907894 4.774905 7.380355 4.298009 47 H 13.104232 11.229843 4.720163 11.421561 2.460729 48 H 10.349792 10.106247 6.331245 8.969433 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865553 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571045047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028078540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2818 2526. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 -0.000000869 -0.000000932 2 9 0.000000650 -0.000000858 0.000000808 3 9 -0.000000366 0.000000931 0.000001991 4 8 -0.000000312 0.000000613 0.000000611 5 7 0.000000535 -0.000000374 0.000002056 6 7 -0.000000025 0.000000097 -0.000001150 7 7 -0.000000299 0.000000098 0.000001977 8 7 0.000000144 -0.000000571 0.000003185 9 7 -0.000000573 0.000000684 -0.000002445 10 6 -0.000000036 0.000000188 0.000000194 11 6 0.000000058 -0.000000309 -0.000000474 12 6 0.000000350 -0.000000653 0.000001006 13 6 -0.000000230 0.000000227 0.000001012 14 6 -0.000000373 0.000000555 -0.000001071 15 6 0.000000406 -0.000000905 -0.000000984 16 6 0.000000088 -0.000000106 0.000000724 17 6 -0.000000591 0.000000961 0.000001094 18 6 0.000000330 -0.000000498 -0.000001391 19 6 0.000000187 0.000000006 0.000001437 20 6 -0.000000614 0.000001271 0.000001426 21 6 0.000000364 -0.000000515 0.000002342 22 6 0.000000811 -0.000001736 -0.000001506 23 6 -0.000000704 0.000000647 0.000001623 24 6 0.000000178 -0.000000266 -0.000001587 25 6 0.000000262 0.000000602 0.000002798 26 6 0.000000408 -0.000000788 -0.000002039 27 6 -0.000000198 0.000000308 -0.000001470 28 6 0.000000275 -0.000000447 -0.000002351 29 6 -0.000000467 0.000000584 -0.000001668 30 6 -0.000000236 0.000000195 -0.000002042 31 6 -0.000000454 0.000000421 -0.000002256 32 1 0.000000315 -0.000000499 -0.000000495 33 1 0.000000483 -0.000000659 0.000000668 34 1 0.000000785 -0.000000974 0.000000862 35 1 -0.000000622 0.000000832 -0.000001048 36 1 -0.000000498 0.000000726 -0.000000747 37 1 -0.000000270 0.000000295 -0.000001643 38 1 -0.000000431 0.000000646 0.000000990 39 1 -0.000000903 0.000001366 0.000000955 40 1 0.000000272 -0.000000356 0.000001415 41 1 -0.000001090 0.000001751 0.000001645 42 1 0.000000929 -0.000001108 0.000002299 43 1 0.000001081 -0.000001848 -0.000001661 44 1 -0.000000312 0.000000704 0.000003252 45 1 0.000000782 -0.000001280 -0.000002305 46 1 -0.000000492 0.000000622 -0.000001053 47 1 0.000000419 -0.000000817 -0.000002640 48 1 -0.000000808 0.000001104 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000064 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= 2.05D-11 DEPred=-2.36D-11 R=-8.68D-01 Trust test=-8.68D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.90829645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477946D-03 Quartic linear search produced a step of -0.72342. Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 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0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 -0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00212 D100 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00000 -0.00000 -0.00001 0.02390 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 0.00000 -0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.879491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645141 2.625601 2 9 0 -3.560383 -0.997020 1.758467 3 9 0 -6.956538 -0.901354 -1.468942 4 8 0 -0.770052 0.266333 -1.211784 5 7 0 -2.127416 1.985371 0.758441 6 7 0 1.553465 -1.072887 0.258504 7 7 0 -1.847157 2.694288 -0.356570 8 7 0 -3.715133 3.485895 0.629588 9 7 0 8.604801 0.948098 -1.738059 10 6 0 -1.495739 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300828 12 6 0 -1.371149 0.792303 1.060040 13 6 0 -2.971508 -0.418697 -0.465823 14 6 0 -0.802829 -2.540059 -0.894123 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792074 0.472932 17 6 0 -3.419119 -0.218002 -1.772634 18 6 0 2.652042 -0.969278 1.079840 19 6 0 -5.274920 -0.960546 0.168012 20 6 0 -4.754761 -0.376492 -2.130781 21 6 0 -3.248277 2.459371 1.322249 22 6 0 2.407037 -1.242434 2.403198 23 6 0 -5.662749 -0.745290 -1.148039 24 6 0 3.938456 -0.572862 0.494677 25 6 0 -2.827854 3.582710 -0.387821 26 6 0 5.135990 -0.650119 1.222204 27 6 0 3.975503 -0.100865 -0.826449 28 6 0 6.337636 -0.258594 0.653766 29 6 0 5.172012 0.291844 -1.406243 30 6 0 6.360798 0.216235 -0.666398 31 6 0 7.597639 0.619473 -1.257418 32 1 0 -1.535687 -2.012694 1.063686 33 1 0 -0.318982 1.059883 1.182459 34 1 0 -1.749375 0.384429 1.996082 35 1 0 -0.130770 -2.138348 -1.653804 36 1 0 -1.793457 -2.675387 -1.336230 37 1 0 -0.427953 -3.516442 -0.576266 38 1 0 -0.979131 1.217321 -1.286374 39 1 0 -2.686997 0.064203 -2.521124 40 1 0 -5.989052 -1.246850 0.931386 41 1 0 -5.092930 -0.218767 -3.149160 42 1 0 -3.672763 2.036715 2.221837 43 1 0 3.089898 -1.218585 3.241061 44 1 0 -2.894430 4.325749 -1.170350 45 1 0 5.135245 -1.030755 2.238681 46 1 0 3.048579 -0.045142 -1.387236 47 1 0 7.260729 -0.322564 1.220856 48 1 0 5.194283 0.658971 -2.427373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550899 4.266661 6.300971 0.000000 5 N 4.998588 3.456602 6.051019 2.946067 0.000000 6 N 2.562269 5.329829 8.685253 3.058429 4.811627 7 N 5.874081 4.586314 6.346006 2.790432 1.350688 8 N 7.092969 4.625456 5.844526 4.736004 2.188384 9 N 9.346485 12.806282 15.673167 9.414331 11.067471 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370909 2.395154 3.813846 12 C 3.594507 2.912425 6.360880 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952459 4.125689 6.394052 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985435 4.290558 16 C 5.230962 1.354241 3.594490 3.737268 3.325414 17 C 6.230561 3.618770 3.615596 2.750762 3.595788 18 C 2.537307 6.249442 9.941112 4.299884 5.628185 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389890 4.115561 2.358248 4.139527 4.563874 21 C 5.881052 3.497762 5.730307 4.168014 1.341226 22 C 1.713114 6.007163 10.138359 5.043647 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616407 11.075405 5.078022 6.588545 25 C 7.018634 5.110487 6.190451 3.988961 2.087109 26 C 4.704941 8.719794 12.390908 6.453333 7.740668 27 C 4.966002 8.017135 10.980123 4.775312 6.641526 28 C 6.079131 9.986812 13.477911 7.367160 8.758049 29 C 6.285010 9.377167 12.187262 5.945299 7.799713 30 C 6.760638 10.285027 13.388223 7.151851 8.786909 31 C 8.185520 11.670907 14.634948 8.375264 10.025270 32 H 2.798283 2.369327 6.085631 3.310276 4.053127 33 H 3.249188 3.881921 7.411715 2.562340 2.075271 34 H 3.285819 2.290111 6.385465 3.356103 2.058564 35 H 4.398230 4.970761 6.939412 2.527164 5.177893 36 H 4.823025 3.939047 5.460971 3.117141 5.120726 37 H 3.893260 4.648718 7.089286 3.851013 5.910969 38 H 5.148870 4.564781 6.344407 0.976553 2.467737 39 H 6.424228 4.494874 4.502040 2.330216 3.841817 40 H 6.966790 2.577772 2.610933 5.841306 5.038789 41 H 8.342800 5.199921 2.600402 4.761935 5.377903 42 H 5.774127 3.070975 5.747806 4.832157 2.128911 43 H 2.450278 6.817141 11.100254 6.077172 6.606746 44 H 7.961947 6.111737 6.626649 4.581872 3.128245 45 H 4.438191 8.708943 12.648100 6.961371 8.002148 46 H 4.890285 7.381049 10.042018 3.835328 5.959684 47 H 6.784024 10.855431 14.481046 8.411776 9.678721 48 H 7.108608 9.844173 12.288029 6.099600 8.094197 6 7 8 9 10 6 N 0.000000 7 N 5.112157 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602104 10.686492 12.799490 0.000000 10 C 3.187327 2.945738 4.381775 10.297828 0.000000 11 C 2.482803 4.439981 5.823807 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362104 1.549720 13 C 4.629038 3.311613 4.122954 11.725939 1.531752 14 C 3.005538 5.364510 6.864061 10.068911 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498529 4.146861 4.286413 12.850319 2.570504 17 C 5.439019 3.599686 4.424608 12.080382 2.544383 18 C 1.375573 5.977272 7.784100 6.859462 4.378855 19 C 6.829908 5.038111 4.734641 14.139402 3.860908 20 C 6.781398 4.586031 4.859887 13.430810 3.839489 21 C 6.055173 2.199263 1.323437 12.334703 3.505946 22 C 2.314529 6.419678 7.936231 7.769216 4.751675 23 C 7.359308 5.197679 4.985589 14.379801 4.327128 24 C 2.448262 6.698672 8.664245 5.391958 5.478789 25 C 6.425594 1.323645 1.353426 11.809738 4.038819 26 C 3.733890 7.902020 9.787757 4.832195 6.777293 27 C 2.826344 6.475881 8.609923 4.833400 5.519628 28 C 4.869045 8.759630 10.727532 3.509554 7.870322 29 C 4.210434 7.492815 9.660637 3.510671 6.812398 30 C 5.062384 8.579467 10.672144 2.592225 7.888487 31 C 6.457100 9.711877 11.821843 1.163351 9.204204 32 H 3.327824 4.926441 5.930676 10.929115 2.141651 33 H 2.984704 2.715734 4.210112 9.390198 2.164435 34 H 4.006457 3.298482 3.917985 11.021366 2.202751 35 H 2.762023 5.289912 7.049373 9.265174 2.817257 36 H 4.038944 5.458574 6.746754 11.018842 2.762237 37 H 3.254814 6.374604 7.828944 10.142610 3.496949 38 H 3.747765 1.949214 4.037703 9.598347 1.929525 39 H 5.196231 3.508272 4.763615 11.353377 2.707017 40 H 7.574469 5.860605 5.259341 14.997475 4.724718 41 H 7.517729 5.178754 5.468253 13.819574 4.711136 42 H 6.390443 3.226984 2.153410 12.946214 3.905675 43 H 3.358199 7.254518 8.675274 7.739528 5.764976 44 H 7.139374 2.102542 2.149113 11.998464 4.873257 45 H 4.092925 8.328578 10.065709 5.636323 7.080232 46 H 2.449507 5.703944 7.891996 5.655193 4.724450 47 H 5.836264 9.723335 11.632863 3.489454 8.857165 48 H 4.844463 7.616601 9.834339 3.491472 7.135326 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837532 4.485195 17 C 3.556421 3.638536 1.395847 3.606758 4.887931 18 C 3.664612 4.391995 5.858031 4.277852 2.217055 19 C 4.446397 4.371227 2.449705 4.860308 5.826877 20 C 4.736303 4.795441 2.440053 4.672056 6.148682 21 C 4.801590 2.524179 3.399571 5.990561 5.395924 22 C 3.912919 4.496545 6.151306 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186954 6.519528 24 C 4.923101 5.511371 6.978103 5.317745 3.577391 25 C 5.569733 3.464774 4.004744 6.468799 6.134983 26 C 6.153052 6.667063 8.284595 6.581814 4.721999 27 C 5.197016 5.739623 6.963622 5.365324 4.113422 28 C 7.342568 7.790687 9.377594 7.654233 5.969711 29 C 6.558456 7.010418 8.228376 6.631792 5.498997 30 C 7.519751 7.943264 9.356030 7.678969 6.297372 31 C 8.893008 9.264968 10.649473 8.982343 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184003 2.615296 34 H 2.743732 1.088849 2.863494 4.219226 3.066962 35 H 2.162769 4.182368 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738428 3.884111 2.130352 3.602693 4.903389 40 H 5.164054 5.049725 3.426894 5.648166 6.477661 41 H 5.618508 5.708878 3.426470 5.373877 7.003763 42 H 4.965361 2.862824 3.707334 6.236392 5.560430 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419687 4.447501 4.797089 7.182646 6.979107 45 H 6.339440 6.859001 8.567871 6.881365 4.849453 46 H 4.541333 5.120983 6.101638 4.615312 3.704766 47 H 8.284756 8.705062 10.370767 8.626203 6.868522 48 H 7.023325 7.435370 8.466947 6.967783 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429729 4.095830 6.828482 4.139490 4.715404 22 C 6.643321 7.240934 1.373287 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707174 1.467795 9.227313 9.083150 25 C 4.593748 4.088118 7.273505 5.190208 4.735627 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044978 7.455831 2.477827 9.343358 8.831464 28 C 10.286771 10.054020 3.777593 11.643889 11.437171 29 C 9.360565 8.614041 3.757830 10.638851 9.975592 30 C 10.406319 9.851857 4.267277 11.724802 11.227261 31 C 11.745568 11.060550 5.696124 13.047264 12.423224 32 H 2.754882 3.848759 4.315791 3.986366 4.821225 33 H 4.123029 4.469498 3.599307 5.447252 5.719866 34 H 2.911258 4.165836 4.695157 4.192882 5.161622 35 H 4.560455 3.809867 4.072294 5.582877 4.971211 36 H 3.376475 2.978585 5.339538 4.162212 3.832173 37 H 4.562156 4.610648 4.326327 5.529886 5.567501 38 H 3.982751 2.872306 4.854442 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335986 4.593896 7.095302 3.970979 5.093091 43 H 7.561441 8.276811 2.219177 8.915178 9.544867 44 H 5.474721 4.613428 7.991497 5.950030 5.147264 45 H 9.242328 9.483056 2.740983 10.614337 10.832012 46 H 7.264321 6.481475 2.664157 8.516889 7.845684 47 H 11.229207 11.091937 4.655976 12.595952 12.474309 48 H 9.686970 8.682653 4.627605 10.907020 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845027 0.000000 23 C 4.711885 8.830622 0.000000 24 C 7.844007 2.536932 9.742247 0.000000 25 C 2.088776 7.646953 5.229354 7.989401 0.000000 26 C 8.942866 3.031958 11.056214 1.403336 9.161431 27 C 7.959567 3.767478 9.665123 1.403399 7.748985 28 C 9.986187 4.413396 12.144654 2.424900 9.992333 29 C 9.112854 4.950852 10.887348 2.425464 8.710041 30 C 10.065818 5.213671 12.071545 2.799734 9.789897 31 C 11.299283 6.618849 13.330883 4.228608 10.873264 32 H 4.795747 4.234697 4.850843 5.688860 5.923269 33 H 3.249443 3.771213 6.102927 4.611364 3.889071 34 H 2.646912 4.481985 5.145508 5.960037 4.132204 35 H 6.301965 4.868510 5.727059 4.860588 6.450386 36 H 5.962362 5.803519 4.328061 6.373983 6.413520 37 H 6.875240 4.699519 5.950571 5.373742 7.496198 38 H 3.673776 5.579380 5.080084 5.528071 3.133725 39 H 4.563264 7.204542 3.375758 7.307361 4.117124 40 H 4.626089 8.524116 2.163803 9.959939 5.920990 41 H 5.528894 9.387549 2.146254 9.745197 5.216012 42 H 1.080780 6.910114 4.801631 8.229437 3.148697 43 H 7.575068 1.081149 9.802909 2.946121 8.440438 44 H 3.133947 8.478235 5.777502 8.570708 1.081153 45 H 9.127117 2.741349 11.320249 2.164144 9.570450 46 H 7.298239 4.026472 8.742691 2.147549 6.978008 47 H 10.871460 5.079608 13.145594 3.409910 10.937025 48 H 9.411585 5.892241 11.021969 3.410703 8.778536 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510304 8.385451 33 H 5.716852 4.881152 6.806501 6.119009 6.982082 34 H 7.005528 6.401283 8.222837 7.712975 8.537681 35 H 6.182637 4.658039 7.120297 5.838374 6.975635 36 H 7.659277 6.337897 8.712959 7.571468 8.677674 37 H 6.512124 5.578457 7.609189 6.822867 7.747783 38 H 6.868406 5.147577 7.712169 6.221530 7.433781 39 H 8.701832 6.876632 9.572258 7.940957 9.237192 40 H 11.144829 10.183104 12.369355 11.506582 12.538434 41 H 11.132191 9.361910 12.046645 10.424371 11.727797 42 H 9.263502 8.506308 10.389195 9.717900 10.598509 43 H 2.930089 4.310247 4.261863 5.311687 5.293933 44 H 9.745317 8.179801 10.467790 9.021946 10.139098 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295773 3.306842 0.000000 34 H 9.899858 2.580935 1.778833 0.000000 35 H 8.215290 3.061753 4.278842 4.722918 0.000000 36 H 9.952638 2.503039 4.740265 4.524237 1.775893 37 H 9.054275 2.485512 4.903849 4.855916 1.774415 38 H 8.597630 4.033056 2.560414 3.472968 3.480695 39 H 10.376850 4.299986 4.507261 4.624589 3.483931 40 H 13.887843 4.520673 6.126479 4.665780 6.465094 41 H 12.858144 5.798295 6.571792 6.165770 5.526655 42 H 11.880057 4.722936 3.644497 2.545670 6.708015 43 H 6.628310 5.173742 4.587997 5.247685 5.931135 44 H 11.127784 6.856600 4.778548 5.183768 7.046708 45 H 4.583595 6.844425 5.935905 7.032752 6.641469 46 H 4.599186 5.558216 4.377771 5.886573 3.815865 47 H 2.672599 8.958692 7.704846 9.070986 8.136030 48 H 2.673289 8.038519 6.602099 8.237519 6.064618 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659053 2.402310 0.000000 40 H 4.978536 6.192728 6.007487 4.954014 0.000000 41 H 4.495355 6.265497 4.738740 2.502602 4.302423 42 H 6.196414 7.013966 4.498289 5.230508 4.220457 43 H 6.849892 5.676919 6.556547 8.259590 9.368176 44 H 7.089116 8.242354 3.652965 4.475309 6.711769 45 H 7.968169 6.712059 7.407122 9.221830 11.202933 46 H 5.510545 4.979344 4.222136 5.847605 9.407384 47 H 9.698080 8.517414 8.749443 10.635283 13.285134 48 H 7.819019 7.243633 6.302752 7.904247 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430399 7.574258 0.000000 44 H 5.422335 4.165623 9.274285 0.000000 45 H 11.588948 9.326879 2.285495 10.236665 0.000000 46 H 8.331787 7.907969 4.774914 7.380453 4.298010 47 H 13.104225 11.229845 4.720160 11.421556 2.460728 48 H 10.349790 10.106327 6.331255 8.969540 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572243012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029275848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2233 2032. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000867 -0.000001403 -0.000001089 2 9 0.000000605 -0.000000853 0.000000755 3 9 -0.000000524 0.000000914 0.000001960 4 8 -0.000000415 0.000000642 0.000000386 5 7 0.000000224 -0.000000358 0.000001695 6 7 0.000000091 -0.000000187 -0.000001064 7 7 -0.000000071 0.000000167 0.000002031 8 7 0.000000194 -0.000000292 0.000003089 9 7 -0.000000605 0.000000665 -0.000002442 10 6 -0.000000015 0.000000080 0.000000465 11 6 0.000000085 -0.000000119 -0.000000518 12 6 0.000000457 -0.000000513 0.000000915 13 6 -0.000000142 0.000000298 0.000000808 14 6 -0.000000350 0.000000443 -0.000001034 15 6 0.000000300 -0.000000514 -0.000000880 16 6 0.000000155 -0.000000175 0.000000981 17 6 -0.000000633 0.000001005 0.000001079 18 6 0.000000384 -0.000000642 -0.000001421 19 6 0.000000000 0.000000020 0.000001322 20 6 -0.000000734 0.000001201 0.000001491 21 6 0.000000631 -0.000000625 0.000002541 22 6 0.000000804 -0.000001298 -0.000001445 23 6 -0.000000375 0.000000723 0.000001588 24 6 0.000000193 -0.000000350 -0.000001627 25 6 0.000000087 0.000000282 0.000002932 26 6 0.000000330 -0.000000806 -0.000002118 27 6 -0.000000329 0.000000326 -0.000001310 28 6 0.000000191 -0.000000556 -0.000002106 29 6 -0.000000610 0.000000582 -0.000001700 30 6 -0.000000290 0.000000161 -0.000002049 31 6 -0.000000134 0.000000567 -0.000002411 32 1 0.000000315 -0.000000522 -0.000000481 33 1 0.000000439 -0.000000633 0.000000712 34 1 0.000000682 -0.000001028 0.000000814 35 1 -0.000000617 0.000000847 -0.000001034 36 1 -0.000000513 0.000000725 -0.000000750 37 1 -0.000000272 0.000000297 -0.000001661 38 1 -0.000000391 0.000000684 0.000001018 39 1 -0.000000856 0.000001366 0.000001002 40 1 0.000000314 -0.000000363 0.000001451 41 1 -0.000001084 0.000001749 0.000001676 42 1 0.000000806 -0.000001081 0.000002344 43 1 0.000001100 -0.000001765 -0.000001693 44 1 -0.000000301 0.000000679 0.000003263 45 1 0.000000769 -0.000001288 -0.000002306 46 1 -0.000000449 0.000000622 -0.000001066 47 1 0.000000471 -0.000000802 -0.000002651 48 1 -0.000000787 0.000001126 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001110 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 0.000000033 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -4.55D-13 DEPred=-2.88D-11 R= 1.58D-02 Trust test= 1.58D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.26879261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20714 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 -0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 -0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 -0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 -0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00000 -0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.695041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645128 2.625602 2 9 0 -3.560384 -0.997031 1.758462 3 9 0 -6.956534 -0.901357 -1.468952 4 8 0 -0.770051 0.266342 -1.211778 5 7 0 -2.127423 1.985369 0.758450 6 7 0 1.553466 -1.072885 0.258503 7 7 0 -1.847164 2.694291 -0.356558 8 7 0 -3.715142 3.485892 0.629601 9 7 0 8.604807 0.948076 -1.738068 10 6 0 -1.495740 -0.219739 -0.106950 11 6 0 -0.874990 -1.587782 0.300827 12 6 0 -1.371154 0.792302 1.060047 13 6 0 -2.971507 -0.418696 -0.465824 14 6 0 -0.802826 -2.540053 -0.894127 15 6 0 0.486436 -1.413594 0.912336 16 6 0 -3.933701 -0.792080 0.472927 17 6 0 -3.419117 -0.217995 -1.772635 18 6 0 2.652043 -0.969272 1.079840 19 6 0 -5.274919 -0.960554 0.168005 20 6 0 -4.754758 -0.376487 -2.130785 21 6 0 -3.248285 2.459367 1.322259 22 6 0 2.407036 -1.242423 2.403199 23 6 0 -5.662746 -0.745292 -1.148046 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827861 3.582712 -0.387808 26 6 0 5.135989 -0.650101 1.222209 27 6 0 3.975508 -0.100886 -0.826458 28 6 0 6.337636 -0.258581 0.653769 29 6 0 5.172018 0.291817 -1.406254 30 6 0 6.360802 0.216224 -0.666403 31 6 0 7.597644 0.619456 -1.257426 32 1 0 -1.535685 -2.012694 1.063684 33 1 0 -0.318988 1.059883 1.182470 34 1 0 -1.749383 0.384424 1.996086 35 1 0 -0.130767 -2.138339 -1.653806 36 1 0 -1.793454 -2.675382 -1.336234 37 1 0 -0.427948 -3.516436 -0.576271 38 1 0 -0.979133 1.217330 -1.286365 39 1 0 -2.686994 0.064216 -2.521122 40 1 0 -5.989052 -1.246863 0.931376 41 1 0 -5.092925 -0.218757 -3.149163 42 1 0 -3.672772 2.036707 2.221844 43 1 0 3.089897 -1.218570 3.241062 44 1 0 -2.894438 4.325753 -1.170334 45 1 0 5.135242 -1.030718 2.238693 46 1 0 3.048586 -0.045176 -1.387250 47 1 0 7.260727 -0.322538 1.220864 48 1 0 5.194293 0.658926 -2.427391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550892 4.266661 6.300971 0.000000 5 N 4.998578 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058429 4.811633 7 N 5.874071 4.586316 6.346005 2.790431 1.350688 8 N 7.092960 4.625460 5.844528 4.736005 2.188384 9 N 9.346486 12.806290 15.673167 9.414335 11.067490 10 C 3.817424 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594498 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952463 4.125684 6.394050 2.824505 4.996500 15 C 1.749860 4.155263 7.831394 2.985432 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615595 2.750762 3.595786 18 C 2.537308 6.249445 9.941112 4.299882 5.628187 19 C 6.549094 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358248 4.139528 4.563872 21 C 5.881043 3.497766 5.730308 4.168014 1.341226 22 C 1.713114 6.007163 10.138359 5.043640 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075405 5.078021 6.588552 25 C 7.018624 5.110490 6.190451 3.988962 2.087109 26 C 4.704941 8.719795 12.390907 6.453329 7.740667 27 C 4.966003 8.017142 10.980123 4.775318 6.641548 28 C 6.079132 9.986815 13.477910 7.367158 8.758053 29 C 6.285010 9.377175 12.187263 5.945305 7.799737 30 C 6.760639 10.285033 13.388223 7.151853 8.786924 31 C 8.185521 11.670913 14.634949 8.375267 10.025288 32 H 2.798284 2.369324 6.085633 3.310276 4.053126 33 H 3.249175 3.881921 7.411715 2.562340 2.075271 34 H 3.285812 2.290112 6.385464 3.356103 2.058564 35 H 4.398233 4.970758 6.939408 2.527165 5.177893 36 H 4.823028 3.939041 5.460969 3.117144 5.120726 37 H 3.893267 4.648714 7.089284 3.851014 5.910969 38 H 5.148862 4.564781 6.344407 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330216 3.841815 40 H 6.966790 2.577773 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377901 42 H 5.774119 3.070980 5.747808 4.832157 2.128911 43 H 2.450278 6.817142 11.100254 6.077166 6.606740 44 H 7.961937 6.111740 6.626650 4.581873 3.128245 45 H 4.438191 8.708942 12.648099 6.961364 8.002137 46 H 4.890286 7.381059 10.042020 3.835339 5.959716 47 H 6.784024 10.855432 14.481045 8.411773 9.678720 48 H 7.108609 9.844183 12.288030 6.099609 8.094230 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686512 12.799513 0.000000 10 C 3.187330 2.945738 4.381776 10.297834 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362120 1.549720 13 C 4.629039 3.311612 4.122955 11.725943 1.531752 14 C 3.005536 5.364510 6.864062 10.068904 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286416 12.850324 2.570504 17 C 5.439020 3.599683 4.424607 12.080383 2.544383 18 C 1.375573 5.977273 7.784103 6.859463 4.378855 19 C 6.829909 5.038111 4.734644 14.139406 3.860907 20 C 6.781398 4.586028 4.859887 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334723 3.505947 22 C 2.314529 6.419672 7.936226 7.769218 4.751672 23 C 7.359309 5.197678 4.985591 14.379802 4.327128 24 C 2.448262 6.698678 8.664253 5.391958 5.478791 25 C 6.425600 1.323645 1.353426 11.809760 4.038819 26 C 3.733891 7.902017 9.787755 4.832195 6.777293 27 C 2.826342 6.475904 8.609947 4.833401 5.519635 28 C 4.869046 8.759632 10.727535 3.509554 7.870322 29 C 4.210433 7.492840 9.660665 3.510672 6.812406 30 C 5.062384 8.579482 10.672160 2.592225 7.888491 31 C 6.457101 9.711895 11.821864 1.163351 9.204209 32 H 3.327824 4.926440 5.930676 10.929115 2.141651 33 H 2.984712 2.715735 4.210112 9.390217 2.164435 34 H 4.006465 3.298482 3.917984 11.021382 2.202751 35 H 2.762021 5.289913 7.049373 9.265167 2.817257 36 H 4.038942 5.458575 6.746754 11.018836 2.762237 37 H 3.254810 6.374604 7.828945 10.142598 3.496949 38 H 3.747767 1.949213 4.037704 9.598356 1.929525 39 H 5.196231 3.508268 4.763613 11.353377 2.707017 40 H 7.574470 5.860606 5.259345 14.997480 4.724718 41 H 7.517729 5.178751 5.468251 13.819572 4.711136 42 H 6.390449 3.226984 2.153410 12.946234 3.905676 43 H 3.358199 7.254510 8.675267 7.739531 5.764973 44 H 7.139378 2.102542 2.149113 11.998486 4.873258 45 H 4.092927 8.328566 10.065697 5.636323 7.080229 46 H 2.449505 5.703979 7.892031 5.655194 4.724462 47 H 5.836265 9.723332 11.632861 3.489455 8.857165 48 H 4.844462 7.616637 9.834377 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837529 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736304 4.795440 2.440053 4.672056 6.148682 21 C 4.801591 2.524179 3.399572 5.990562 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519528 24 C 4.923101 5.511378 6.978105 5.317742 3.577391 25 C 5.569734 3.464775 4.004745 6.468800 6.134983 26 C 6.153052 6.667063 8.284594 6.581817 4.722000 27 C 5.197015 5.739642 6.963626 5.365313 4.113421 28 C 7.342569 7.790691 9.377594 7.654233 5.969711 29 C 6.558454 7.010437 8.228380 6.631781 5.498997 30 C 7.519751 7.943276 9.356033 7.678963 6.297372 31 C 8.893007 9.264982 10.649477 8.982337 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863493 4.219226 3.066964 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169428 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728799 39 H 3.738429 3.884111 2.130352 3.602696 4.903389 40 H 5.164053 5.049726 3.426894 5.648162 6.477662 41 H 5.618509 5.708877 3.426470 5.373878 7.003763 42 H 4.965361 2.862824 3.707335 6.236393 5.560431 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419688 4.447502 4.797090 7.182647 6.979107 45 H 6.339442 6.858994 8.567868 6.881373 4.849454 46 H 4.541331 5.121010 6.101645 4.615295 3.704764 47 H 8.284757 8.705062 10.370766 8.626206 6.868523 48 H 7.023323 7.435395 8.466954 6.967768 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429732 4.095829 6.828485 4.139493 4.715404 22 C 6.643321 7.240932 1.373287 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467794 9.227315 9.083149 25 C 4.593751 4.088117 7.273507 5.190210 4.735625 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044983 7.455833 2.477827 9.343361 8.831465 28 C 10.286773 10.054019 3.777593 11.643890 11.437169 29 C 9.360570 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267277 11.724805 11.227261 31 C 11.745573 11.060551 5.696125 13.047267 12.423224 32 H 2.754882 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599310 5.447252 5.719866 34 H 2.911258 4.165835 4.695163 4.192882 5.161621 35 H 4.560451 3.809866 4.072293 5.582873 4.971209 36 H 3.376470 2.978586 5.339538 4.162208 3.832174 37 H 4.562153 4.610649 4.326325 5.529884 5.567502 38 H 3.982751 2.872305 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335990 4.593897 7.095306 3.970983 5.093091 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474723 4.613427 7.991497 5.950032 5.147263 45 H 9.242327 9.483054 2.740984 10.614336 10.832010 46 H 7.264328 6.481479 2.664157 8.516894 7.845686 47 H 11.229207 11.091935 4.655977 12.595952 12.474307 48 H 9.686978 8.682656 4.627605 10.907025 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711886 8.830621 0.000000 24 C 7.844015 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229355 7.989408 0.000000 26 C 8.942866 3.031957 11.056213 1.403336 9.161428 27 C 7.959590 3.767479 9.665125 1.403399 7.749009 28 C 9.986191 4.413396 12.144653 2.424900 9.992335 29 C 9.112879 4.950853 10.887350 2.425464 8.710068 30 C 10.065834 5.213671 12.071545 2.799734 9.789912 31 C 11.299302 6.618850 13.330884 4.228608 10.873283 32 H 4.795747 4.234698 4.850845 5.688860 5.923269 33 H 3.249442 3.771207 6.102927 4.611373 3.889071 34 H 2.646911 4.481985 5.145507 5.960047 4.132204 35 H 6.301966 4.868511 5.727056 4.860585 6.450386 36 H 5.962362 5.803520 4.328058 6.373981 6.413521 37 H 6.875241 4.699523 5.950570 5.373738 7.496199 38 H 3.673776 5.579373 5.080084 5.528073 3.133725 39 H 4.563263 7.204539 3.375758 7.307360 4.117121 40 H 4.626093 8.524117 2.163803 9.959941 5.920993 41 H 5.528893 9.387547 2.146254 9.745195 5.216010 42 H 1.080780 6.910112 4.801633 8.229445 3.148697 43 H 7.575063 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478228 5.777502 8.570714 1.081153 45 H 9.127107 2.741348 11.320248 2.164144 9.570437 46 H 7.298271 4.026474 8.742694 2.147549 6.978044 47 H 10.871459 5.079608 13.145593 3.409910 10.937021 48 H 9.411620 5.892243 11.021971 3.410703 8.778575 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716852 4.881176 6.806506 6.119033 6.982098 34 H 7.005531 6.401302 8.222843 7.712995 8.537695 35 H 6.182640 4.658027 7.120297 5.838362 6.975629 36 H 7.659280 6.337888 8.712959 7.571458 8.677669 37 H 6.512127 5.578441 7.609188 6.822850 7.747774 38 H 6.868402 5.147589 7.712168 6.221544 7.433788 39 H 8.701829 6.876633 9.572256 7.940957 9.237191 40 H 11.144830 10.183108 12.369357 11.506586 12.538437 41 H 11.132189 9.361909 12.046643 10.424369 11.727795 42 H 9.263502 8.506330 10.389200 9.717924 10.598525 43 H 2.930088 4.310249 4.261863 5.311690 5.293934 44 H 9.745313 8.179825 10.467791 9.021974 10.139114 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295790 3.306840 0.000000 34 H 9.899873 2.580933 1.778833 0.000000 35 H 8.215284 3.061753 4.278845 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524236 1.775893 37 H 9.054264 2.485513 4.903849 4.855916 1.774415 38 H 8.597639 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624588 3.483932 40 H 13.887847 4.520672 6.126479 4.665780 6.465090 41 H 12.858142 5.798298 6.571791 6.165768 5.526654 42 H 11.880076 4.722936 3.644496 2.545669 6.708015 43 H 6.628312 5.173742 4.587990 5.247683 5.931137 44 H 11.127803 6.856600 4.778549 5.183768 7.046709 45 H 4.583595 6.844427 5.935895 7.032748 6.641477 46 H 4.599187 5.558214 4.377805 5.886597 3.815844 47 H 2.672600 8.958693 7.704846 9.070989 8.136034 48 H 2.673289 8.038517 6.602131 8.237544 6.064601 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115730 4.659056 2.402308 0.000000 40 H 4.978530 6.192724 6.007488 4.954014 0.000000 41 H 4.495357 6.265499 4.738739 2.502601 4.302423 42 H 6.196413 7.013966 4.498289 5.230507 4.220461 43 H 6.849894 5.676923 6.556540 8.259587 9.368178 44 H 7.089118 8.242355 3.652965 4.475306 6.711771 45 H 7.968177 6.712071 7.407114 9.221827 11.202933 46 H 5.510529 4.979319 4.222158 5.847608 9.407389 47 H 9.698083 8.517417 8.749439 10.635281 13.285135 48 H 7.819004 7.243609 6.302772 7.904249 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422332 4.165623 9.274276 0.000000 45 H 11.588946 9.326869 2.285491 10.236650 0.000000 46 H 8.331787 7.908000 4.774917 7.380489 4.298010 47 H 13.104222 11.229844 4.720159 11.421551 2.460728 48 H 10.349789 10.106360 6.331259 8.969581 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570698725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027731580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2509 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1463 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000903 -0.000001512 -0.000001117 2 9 0.000000541 -0.000000830 0.000000642 3 9 -0.000000656 0.000000902 0.000001922 4 8 -0.000000450 0.000000626 0.000000323 5 7 0.000000027 -0.000000348 0.000001946 6 7 0.000000065 -0.000000264 -0.000001079 7 7 0.000000156 0.000000182 0.000001934 8 7 0.000000418 -0.000000371 0.000003143 9 7 -0.000000594 0.000000684 -0.000002447 10 6 -0.000000059 -0.000000001 0.000000491 11 6 0.000000053 -0.000000127 -0.000000513 12 6 0.000000433 -0.000000485 0.000000873 13 6 -0.000000254 0.000000293 0.000000787 14 6 -0.000000368 0.000000449 -0.000001009 15 6 0.000000329 -0.000000401 -0.000000875 16 6 0.000000229 -0.000000164 0.000000996 17 6 -0.000000531 0.000001000 0.000001208 18 6 0.000000240 -0.000000676 -0.000001411 19 6 0.000000086 0.000000032 0.000001382 20 6 -0.000000753 0.000001200 0.000001440 21 6 0.000000620 -0.000000615 0.000002432 22 6 0.000000814 -0.000001264 -0.000001340 23 6 -0.000000285 0.000000729 0.000001644 24 6 0.000000203 -0.000000381 -0.000001653 25 6 -0.000000228 0.000000343 0.000002959 26 6 0.000000551 -0.000000765 -0.000002073 27 6 -0.000000295 0.000000376 -0.000001489 28 6 0.000000239 -0.000000456 -0.000002450 29 6 -0.000000279 0.000000607 -0.000001506 30 6 -0.000000198 0.000000181 -0.000002076 31 6 -0.000000556 0.000000422 -0.000002210 32 1 0.000000357 -0.000000537 -0.000000504 33 1 0.000000446 -0.000000593 0.000000704 34 1 0.000000686 -0.000001029 0.000000794 35 1 -0.000000606 0.000000860 -0.000001041 36 1 -0.000000507 0.000000729 -0.000000743 37 1 -0.000000271 0.000000298 -0.000001662 38 1 -0.000000364 0.000000705 0.000001004 39 1 -0.000000844 0.000001354 0.000000997 40 1 0.000000308 -0.000000360 0.000001447 41 1 -0.000001102 0.000001748 0.000001654 42 1 0.000000830 -0.000001036 0.000002290 43 1 0.000001131 -0.000001754 -0.000001688 44 1 -0.000000268 0.000000640 0.000003271 45 1 0.000000731 -0.000001329 -0.000002277 46 1 -0.000000491 0.000000638 -0.000001046 47 1 0.000000394 -0.000000825 -0.000002670 48 1 -0.000000833 0.000001124 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001112 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 0.000000038 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= 1.68D-11 DEPred=-2.70D-12 R=-6.24D+00 Trust test=-6.24D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.65834728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 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 0.000025 0.000004 NO Predicted change in Energy=-6.914061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645146 2.625601 2 9 0 -3.560381 -0.997022 1.758468 3 9 0 -6.956541 -0.901352 -1.468935 4 8 0 -0.770053 0.266324 -1.211790 5 7 0 -2.127412 1.985370 0.758432 6 7 0 1.553463 -1.072889 0.258504 7 7 0 -1.847152 2.694283 -0.356582 8 7 0 -3.715118 3.485906 0.629583 9 7 0 8.604797 0.948113 -1.738053 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874992 -1.587789 0.300829 12 6 0 -1.371147 0.792301 1.060034 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802831 -2.540067 -0.894119 15 6 0 0.486434 -1.413601 0.912338 16 6 0 -3.933701 -0.792076 0.472933 17 6 0 -3.419122 -0.218006 -1.772634 18 6 0 2.652041 -0.969279 1.079841 19 6 0 -5.274921 -0.960546 0.168016 20 6 0 -4.754765 -0.376495 -2.130778 21 6 0 -3.248266 2.459381 1.322245 22 6 0 2.407036 -1.242436 2.403199 23 6 0 -5.662752 -0.745290 -1.148034 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827843 3.582712 -0.387831 26 6 0 5.135990 -0.650134 1.222199 27 6 0 3.975498 -0.100845 -0.826442 28 6 0 6.337636 -0.258605 0.653763 29 6 0 5.172006 0.291867 -1.406234 30 6 0 6.360795 0.216243 -0.666394 31 6 0 7.597635 0.619485 -1.257414 32 1 0 -1.535688 -2.012696 1.063689 33 1 0 -0.318980 1.059879 1.182455 34 1 0 -1.749377 0.384430 1.996076 35 1 0 -0.130771 -2.138359 -1.653801 36 1 0 -1.793459 -2.675395 -1.336226 37 1 0 -0.427956 -3.516449 -0.576259 38 1 0 -0.979130 1.217313 -1.286381 39 1 0 -2.687000 0.064198 -2.521124 40 1 0 -5.989051 -1.246848 0.931392 41 1 0 -5.092935 -0.218769 -3.149157 42 1 0 -3.672751 2.036730 2.221836 43 1 0 3.089898 -1.218583 3.241061 44 1 0 -2.894417 4.325749 -1.170361 45 1 0 5.135248 -1.030786 2.238670 46 1 0 3.048572 -0.045111 -1.387225 47 1 0 7.260731 -0.322588 1.220848 48 1 0 5.194276 0.659008 -2.427359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550903 4.266662 6.300970 0.000000 5 N 4.998592 3.456607 6.051018 2.946067 0.000000 6 N 2.562269 5.329827 8.685255 3.058429 4.811623 7 N 5.874085 4.586319 6.346005 2.790431 1.350688 8 N 7.092973 4.625469 5.844539 4.736008 2.188384 9 N 9.346484 12.806278 15.673168 9.414330 11.067458 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594511 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826810 14 C 3.952457 4.125687 6.394056 2.824503 4.996500 15 C 1.749860 4.155261 7.831395 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249439 9.941113 4.299885 5.628181 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881055 3.497774 5.730316 4.168017 1.341225 22 C 1.713114 6.007160 10.138360 5.043649 5.803895 23 C 7.500755 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616404 11.075405 5.078022 6.588538 25 C 7.018638 5.110496 6.190458 3.988964 2.087109 26 C 4.704941 8.719793 12.390909 6.453336 7.740669 27 C 4.966002 8.017129 10.980122 4.775307 6.641507 28 C 6.079131 9.986810 13.477912 7.367162 8.758048 29 C 6.285009 9.377162 12.187262 5.945295 7.799694 30 C 6.760638 10.285023 13.388223 7.151850 8.786899 31 C 8.185519 11.670902 14.634949 8.375262 10.025259 32 H 2.798283 2.369324 6.085632 3.310276 4.053128 33 H 3.249191 3.881921 7.411715 2.562343 2.075272 34 H 3.285824 2.290110 6.385460 3.356103 2.058563 35 H 4.398228 4.970760 6.939417 2.527164 5.177893 36 H 4.823024 3.939046 5.460976 3.117139 5.120727 37 H 3.893256 4.648715 7.089289 3.851014 5.910969 38 H 5.148873 4.564783 6.344408 0.976553 2.467736 39 H 6.424230 4.494874 4.502041 2.330214 3.841813 40 H 6.966789 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600403 4.761934 5.377900 42 H 5.774131 3.070991 5.747816 4.832161 2.128911 43 H 2.450279 6.817139 11.100254 6.077175 6.606745 44 H 7.961951 6.111746 6.626657 4.581874 3.128245 45 H 4.438191 8.708943 12.648101 6.961376 8.002157 46 H 4.890285 7.381042 10.042017 3.835318 5.959656 47 H 6.784024 10.855430 14.481047 8.411780 9.678725 48 H 7.108608 9.844166 12.288029 6.099593 8.094171 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602105 10.686478 12.799469 0.000000 10 C 3.187326 2.945738 4.381780 10.297825 0.000000 11 C 2.482803 4.439980 5.823812 10.022686 1.556649 12 C 3.560159 2.418867 3.596525 10.362096 1.549720 13 C 4.629037 3.311613 4.122963 11.725937 1.531752 14 C 3.005540 5.364510 6.864068 10.068916 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528490 16 C 5.498528 4.146864 4.286426 12.850317 2.570504 17 C 5.439021 3.599683 4.424616 12.080382 2.544383 18 C 1.375573 5.977268 7.784094 6.859462 4.378854 19 C 6.829908 5.038112 4.734656 14.139400 3.860908 20 C 6.781399 4.586028 4.859897 13.430811 3.839489 21 C 6.055169 2.199263 1.323437 12.334685 3.505951 22 C 2.314530 6.419677 7.936227 7.769215 4.751676 23 C 7.359309 5.197678 4.985602 14.379801 4.327128 24 C 2.448262 6.698665 8.664234 5.391958 5.478787 25 C 6.425590 1.323645 1.353425 11.809719 4.038822 26 C 3.733889 7.902022 9.787754 4.832195 6.777294 27 C 2.826345 6.475860 8.609899 4.833400 5.519622 28 C 4.869045 8.759629 10.727526 3.509554 7.870322 29 C 4.210435 7.492793 9.660611 3.510671 6.812393 30 C 5.062384 8.579456 10.672126 2.592225 7.888484 31 C 6.457101 9.711863 11.821824 1.163351 9.204201 32 H 3.327824 4.926441 5.930682 10.929116 2.141651 33 H 2.984699 2.715735 4.210110 9.390189 2.164436 34 H 4.006456 3.298482 3.917984 11.021360 2.202750 35 H 2.762024 5.289911 7.049379 9.265179 2.817257 36 H 4.038945 5.458574 6.746763 11.018847 2.762237 37 H 3.254817 6.374603 7.828951 10.142618 3.496949 38 H 3.747762 1.949212 4.037706 9.598340 1.929526 39 H 5.196232 3.508267 4.763620 11.353378 2.707016 40 H 7.574468 5.860608 5.259356 14.997473 4.724718 41 H 7.517731 5.178750 5.468261 13.819576 4.711136 42 H 6.390440 3.226984 2.153410 12.946196 3.905681 43 H 3.358199 7.254517 8.675268 7.739526 5.764977 44 H 7.139369 2.102542 2.149113 11.998443 4.873260 45 H 4.092922 8.328588 10.065716 5.636324 7.080235 46 H 2.449510 5.703912 7.891964 5.655193 4.724442 47 H 5.836263 9.723339 11.632862 3.489455 8.857167 48 H 4.844466 7.616572 9.834305 3.491472 7.135319 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391993 5.858031 4.277853 2.217055 19 C 4.446397 4.371226 2.449705 4.860309 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801594 2.524179 3.399579 5.990567 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511367 6.978103 5.317747 3.577390 25 C 5.569736 3.464775 4.004750 6.468803 6.134983 26 C 6.153051 6.667065 8.284595 6.581811 4.721998 27 C 5.197018 5.739609 6.963618 5.365334 4.113423 28 C 7.342568 7.790687 9.377595 7.654232 5.969710 29 C 6.558457 7.010404 8.228373 6.631801 5.498998 30 C 7.519752 7.943257 9.356029 7.678973 6.297372 31 C 8.893008 9.264960 10.649472 8.982348 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863490 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416605 2.705445 3.781911 3.728800 39 H 3.738429 3.884109 2.130352 3.602698 4.903390 40 H 5.164054 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708875 3.426470 5.373882 7.003765 42 H 4.965367 2.862825 3.707343 6.236400 5.560431 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419690 4.447502 4.797095 7.182651 6.979107 45 H 6.339437 6.859009 8.567872 6.881357 4.849451 46 H 4.541337 5.120962 6.101633 4.615329 3.704767 47 H 8.284755 8.705065 10.370768 8.626200 6.868521 48 H 7.023327 7.435352 8.466943 6.967797 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429741 4.095835 6.828476 4.139502 4.715411 22 C 6.643319 7.240935 1.373288 8.005496 8.520457 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875237 7.707175 1.467795 9.227312 9.083151 25 C 4.593757 4.088123 7.273500 5.190216 4.735632 26 C 9.101694 9.074453 2.508411 10.468750 10.447218 27 C 8.044974 7.455830 2.477827 9.343355 8.831464 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360561 8.614041 3.757830 10.638848 9.975593 30 C 10.406316 9.851858 4.267277 11.724801 11.227262 31 C 11.745566 11.060550 5.696124 13.047262 12.423225 32 H 2.754881 3.848760 4.315791 3.986366 4.821227 33 H 4.123028 4.469498 3.599303 5.447252 5.719866 34 H 2.911254 4.165831 4.695156 4.192878 5.161617 35 H 4.560455 3.809872 4.072294 5.582879 4.971216 36 H 3.376475 2.978589 5.339539 4.162215 3.832178 37 H 4.562155 4.610651 4.326329 5.529887 5.567505 38 H 3.982753 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.336000 4.593904 7.095297 3.970993 5.093099 43 H 7.561440 8.276812 2.219177 8.915177 9.544868 44 H 5.474729 4.613433 7.991491 5.950039 5.147270 45 H 9.242329 9.483059 2.740983 10.614337 10.832014 46 H 7.264315 6.481473 2.664158 8.516885 7.845683 47 H 11.229207 11.091939 4.655976 12.595952 12.474311 48 H 9.686965 8.682651 4.627605 10.907016 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711894 8.830622 0.000000 24 C 7.843997 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229361 7.989392 0.000000 26 C 8.942865 3.031958 11.056215 1.403336 9.161431 27 C 7.959546 3.767476 9.665122 1.403399 7.748962 28 C 9.986181 4.413396 12.144654 2.424900 9.992328 29 C 9.112831 4.950851 10.887348 2.425464 8.710016 30 C 10.065803 5.213670 12.071545 2.799734 9.789881 31 C 11.299266 6.618848 13.330883 4.228608 10.873246 32 H 4.795753 4.234697 4.850844 5.688860 5.923272 33 H 3.249440 3.771211 6.102926 4.611358 3.889071 34 H 2.646911 4.481987 5.145503 5.960035 4.132204 35 H 6.301970 4.868510 5.727063 4.860590 6.450389 36 H 5.962370 5.803519 4.328065 6.373985 6.413525 37 H 6.875246 4.699520 5.950574 5.373747 7.496202 38 H 3.673777 5.579380 5.080085 5.528067 3.133727 39 H 4.563268 7.204544 3.375758 7.307363 4.117125 40 H 4.626101 8.524114 2.163803 9.959937 5.921000 41 H 5.528899 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910111 4.801642 8.229428 3.148696 43 H 7.575063 1.081149 9.802909 2.946120 8.440435 44 H 3.133947 8.478232 5.777509 8.570698 1.081153 45 H 9.127124 2.741351 11.320250 2.164144 9.570459 46 H 7.298210 4.026471 8.742689 2.147550 6.977975 47 H 10.871460 5.079609 13.145595 3.409910 10.937026 48 H 9.411555 5.892239 11.021967 3.410703 8.778502 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131960 8.076763 7.510305 8.385451 33 H 5.716854 4.881136 6.806501 6.118993 6.982074 34 H 7.005532 6.401272 8.222838 7.712965 8.537676 35 H 6.182634 4.658049 7.120295 5.838384 6.975639 36 H 7.659275 6.337906 8.712958 7.571476 8.677678 37 H 6.512120 5.578472 7.609188 6.822882 7.747790 38 H 6.868408 5.147564 7.712169 6.221518 7.433775 39 H 8.701834 6.876632 9.572260 7.940957 9.237193 40 H 11.144828 10.183101 12.369354 11.506578 12.538431 41 H 11.132194 9.361911 12.046648 10.424373 11.727799 42 H 9.263500 8.506288 10.389190 9.717879 10.598495 43 H 2.930091 4.310244 4.261863 5.311684 5.293931 44 H 9.745317 8.179777 10.467785 9.021919 10.139082 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295764 3.306841 0.000000 34 H 9.899853 2.580934 1.778833 0.000000 35 H 8.215295 3.061753 4.278842 4.722917 0.000000 36 H 9.952643 2.503040 4.740265 4.524236 1.775893 37 H 9.054283 2.485512 4.903848 4.855916 1.774415 38 H 8.597624 4.033056 2.560416 3.472967 3.480695 39 H 10.376851 4.299987 4.507261 4.624585 3.483937 40 H 13.887841 4.520672 6.126478 4.665776 6.465096 41 H 12.858147 5.798297 6.571791 6.165765 5.526662 42 H 11.880041 4.722943 3.644493 2.545669 6.708021 43 H 6.628308 5.173742 4.587995 5.247687 5.931135 44 H 11.127764 6.856603 4.778548 5.183767 7.046712 45 H 4.583596 6.844422 5.935914 7.032762 6.641460 46 H 4.599186 5.558219 4.377746 5.886556 3.815883 47 H 2.672600 8.958691 7.704850 9.070992 8.136026 48 H 2.673289 8.038521 6.602079 8.237505 6.064633 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659057 2.402309 0.000000 40 H 4.978537 6.192728 6.007489 4.954014 0.000000 41 H 4.495361 6.265503 4.738740 2.502602 4.302423 42 H 6.196424 7.013974 4.498292 5.230512 4.220472 43 H 6.849893 5.676919 6.556547 8.259592 9.368174 44 H 7.089121 8.242358 3.652966 4.475310 6.711778 45 H 7.968161 6.712047 7.407128 9.221833 11.202932 46 H 5.510559 4.979368 4.222116 5.847603 9.407379 47 H 9.698076 8.517409 8.749445 10.635286 13.285134 48 H 7.819032 7.243653 6.302735 7.904246 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422339 4.165623 9.274281 0.000000 45 H 11.588950 9.326885 2.285500 10.236674 0.000000 46 H 8.331788 7.907943 4.774911 7.380418 4.298010 47 H 13.104228 11.229844 4.720161 11.421557 2.460729 48 H 10.349792 10.106300 6.331251 8.969503 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570295580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027328820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000846 -0.000001201 -0.000001069 2 9 0.000000666 -0.000000877 0.000000892 3 9 -0.000000345 0.000000933 0.000002010 4 8 -0.000000378 0.000000673 0.000000540 5 7 0.000000614 -0.000000314 0.000001631 6 7 0.000000063 -0.000000071 -0.000001099 7 7 -0.000000264 0.000000287 0.000002193 8 7 0.000000132 -0.000000137 0.000003212 9 7 -0.000000447 0.000000731 -0.000002509 10 6 0.000000034 0.000000167 0.000000327 11 6 0.000000095 -0.000000211 -0.000000468 12 6 0.000000346 -0.000000581 0.000000974 13 6 -0.000000068 0.000000287 0.000000884 14 6 -0.000000350 0.000000505 -0.000001042 15 6 0.000000244 -0.000000676 -0.000000891 16 6 0.000000054 -0.000000154 0.000000856 17 6 -0.000000708 0.000000984 0.000000973 18 6 0.000000494 -0.000000574 -0.000001379 19 6 0.000000013 0.000000008 0.000001339 20 6 -0.000000682 0.000001222 0.000001522 21 6 0.000000399 -0.000000708 0.000002459 22 6 0.000000807 -0.000001448 -0.000001542 23 6 -0.000000574 0.000000696 0.000001505 24 6 0.000000203 -0.000000320 -0.000001614 25 6 0.000000277 0.000000112 0.000002665 26 6 0.000000273 -0.000000787 -0.000002099 27 6 -0.000000259 0.000000271 -0.000001325 28 6 0.000000243 -0.000000513 -0.000002234 29 6 -0.000000553 0.000000594 -0.000001680 30 6 -0.000000115 0.000000229 -0.000002117 31 6 -0.000000588 0.000000384 -0.000002193 32 1 0.000000309 -0.000000520 -0.000000496 33 1 0.000000427 -0.000000658 0.000000669 34 1 0.000000750 -0.000001012 0.000000877 35 1 -0.000000616 0.000000840 -0.000001052 36 1 -0.000000515 0.000000726 -0.000000751 37 1 -0.000000274 0.000000301 -0.000001652 38 1 -0.000000412 0.000000634 0.000001000 39 1 -0.000000892 0.000001360 0.000000991 40 1 0.000000291 -0.000000360 0.000001438 41 1 -0.000001070 0.000001744 0.000001696 42 1 0.000000824 -0.000001131 0.000002414 43 1 0.000001076 -0.000001804 -0.000001684 44 1 -0.000000324 0.000000706 0.000003279 45 1 0.000000781 -0.000001269 -0.000002323 46 1 -0.000000458 0.000000628 -0.000001053 47 1 0.000000436 -0.000000810 -0.000002644 48 1 -0.000000804 0.000001114 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000044 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.05D-11 DEPred=-6.91D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.83792771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 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0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.364637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645117 2.625603 2 9 0 -3.560386 -0.997036 1.758459 3 9 0 -6.956531 -0.901361 -1.468960 4 8 0 -0.770050 0.266351 -1.211772 5 7 0 -2.127429 1.985369 0.758458 6 7 0 1.553468 -1.072883 0.258502 7 7 0 -1.847169 2.694296 -0.356547 8 7 0 -3.715155 3.485885 0.629607 9 7 0 8.604813 0.948057 -1.738075 10 6 0 -1.495740 -0.219735 -0.106947 11 6 0 -0.874988 -1.587778 0.300827 12 6 0 -1.371158 0.792303 1.060053 13 6 0 -2.971507 -0.418693 -0.465824 14 6 0 -0.802823 -2.540045 -0.894129 15 6 0 0.486438 -1.413589 0.912336 16 6 0 -3.933701 -0.792082 0.472924 17 6 0 -3.419114 -0.217990 -1.772635 18 6 0 2.652045 -0.969268 1.079840 19 6 0 -5.274919 -0.960558 0.167999 20 6 0 -4.754754 -0.376484 -2.130788 21 6 0 -3.248296 2.459360 1.322264 22 6 0 2.407037 -1.242415 2.403199 23 6 0 -5.662744 -0.745294 -1.148052 24 6 0 3.938460 -0.572861 0.494675 25 6 0 -2.827871 3.582712 -0.387798 26 6 0 5.135989 -0.650089 1.222212 27 6 0 3.975513 -0.100902 -0.826465 28 6 0 6.337637 -0.258574 0.653770 29 6 0 5.172024 0.291796 -1.406263 30 6 0 6.360806 0.216215 -0.666408 31 6 0 7.597649 0.619442 -1.257432 32 1 0 -1.535683 -2.012693 1.063683 33 1 0 -0.318993 1.059887 1.182477 34 1 0 -1.749386 0.384422 1.996091 35 1 0 -0.130765 -2.138329 -1.653808 36 1 0 -1.793451 -2.675376 -1.336236 37 1 0 -0.427943 -3.516429 -0.576276 38 1 0 -0.979134 1.217338 -1.286357 39 1 0 -2.686991 0.064224 -2.521121 40 1 0 -5.989052 -1.246871 0.931368 41 1 0 -5.092920 -0.218752 -3.149167 42 1 0 -3.672785 2.036694 2.221846 43 1 0 3.089897 -1.218563 3.241063 44 1 0 -2.894447 4.325756 -1.170322 45 1 0 5.135241 -1.030693 2.238701 46 1 0 3.048593 -0.045201 -1.387260 47 1 0 7.260727 -0.322522 1.220869 48 1 0 5.194300 0.658892 -2.427404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550887 4.266661 6.300972 0.000000 5 N 4.998571 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329834 8.685253 3.058429 4.811638 7 N 5.874063 4.586316 6.346006 2.790432 1.350688 8 N 7.092954 4.625456 5.844521 4.736003 2.188384 9 N 9.346486 12.806295 15.673167 9.414338 11.067507 10 C 3.817420 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112078 6.370908 2.395154 3.813846 12 C 3.594492 2.912426 6.360880 2.408141 1.444407 13 C 4.996165 2.372488 4.137592 2.423249 2.826809 14 C 3.952466 4.125683 6.394047 2.824506 4.996499 15 C 1.749860 4.155265 7.831394 2.985430 4.290559 16 C 5.230960 1.354242 3.594490 3.737268 3.325415 17 C 6.230557 3.618770 3.615595 2.750763 3.595786 18 C 2.537308 6.249448 9.941112 4.299880 5.628192 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389887 4.115561 2.358247 4.139528 4.563872 21 C 5.881037 3.497762 5.730303 4.168013 1.341226 22 C 1.713114 6.007166 10.138360 5.043637 5.803891 23 C 7.500754 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616415 11.075405 5.078021 6.588561 25 C 7.018617 5.110488 6.190449 3.988961 2.087109 26 C 4.704941 8.719798 12.390907 6.453327 7.740669 27 C 4.966003 8.017149 10.980124 4.775323 6.641567 28 C 6.079132 9.986818 13.477910 7.367157 8.758058 29 C 6.285011 9.377182 12.187263 5.945310 7.799758 30 C 6.760639 10.285038 13.388223 7.151855 8.786938 31 C 8.185521 11.670919 14.634949 8.375269 10.025303 32 H 2.798285 2.369324 6.085633 3.310276 4.053125 33 H 3.249167 3.881922 7.411715 2.562339 2.075271 34 H 3.285806 2.290112 6.385466 3.356103 2.058564 35 H 4.398235 4.970756 6.939404 2.527165 5.177893 36 H 4.823031 3.939039 5.460965 3.117145 5.120725 37 H 3.893272 4.648713 7.089282 3.851014 5.910968 38 H 5.148856 4.564781 6.344407 0.976553 2.467737 39 H 6.424223 4.494874 4.502040 2.330218 3.841815 40 H 6.966792 2.577773 2.610933 5.841307 5.038790 41 H 8.342797 5.199921 2.600402 4.761936 5.377901 42 H 5.774114 3.070974 5.747801 4.832155 2.128911 43 H 2.450277 6.817144 11.100254 6.077162 6.606739 44 H 7.961930 6.111738 6.626647 4.581872 3.128245 45 H 4.438191 8.708943 12.648099 6.961360 8.002132 46 H 4.890286 7.381066 10.042021 3.835348 5.959742 47 H 6.784024 10.855434 14.481044 8.411771 9.678722 48 H 7.108610 9.844191 12.288031 6.099617 8.094256 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602104 10.686528 12.799535 0.000000 10 C 3.187332 2.945738 4.381773 10.297838 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560174 2.418867 3.596525 10.362132 1.549720 13 C 4.629040 3.311612 4.122950 11.725945 1.531752 14 C 3.005534 5.364511 6.864058 10.068898 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498532 4.146862 4.286410 12.850328 2.570504 17 C 5.439019 3.599684 4.424602 12.080384 2.544383 18 C 1.375573 5.977276 7.784108 6.859462 4.378856 19 C 6.829910 5.038112 4.734638 14.139408 3.860907 20 C 6.781397 4.586030 4.859880 13.430810 3.839489 21 C 6.055185 2.199263 1.323437 12.334744 3.505944 22 C 2.314529 6.419670 7.936227 7.769218 4.751671 23 C 7.359309 5.197679 4.985584 14.379803 4.327128 24 C 2.448262 6.698686 8.664263 5.391958 5.478793 25 C 6.425604 1.323645 1.353426 11.809780 4.038818 26 C 3.733892 7.902018 9.787759 4.832195 6.777293 27 C 2.826341 6.475923 8.609969 4.833400 5.519641 28 C 4.869046 8.759636 10.727544 3.509554 7.870324 29 C 4.210432 7.492861 9.660690 3.510672 6.812412 30 C 5.062384 8.579496 10.672178 2.592225 7.888495 31 C 6.457100 9.711910 11.821884 1.163351 9.204214 32 H 3.327824 4.926440 5.930673 10.929114 2.141651 33 H 2.984718 2.715734 4.210113 9.390231 2.164435 34 H 4.006469 3.298482 3.917985 11.021394 2.202751 35 H 2.762019 5.289913 7.049370 9.265160 2.817257 36 H 4.038940 5.458575 6.746749 11.018830 2.762237 37 H 3.254806 6.374604 7.828941 10.142588 3.496949 38 H 3.747769 1.949214 4.037702 9.598364 1.929525 39 H 5.196230 3.508269 4.763609 11.353376 2.707018 40 H 7.574472 5.860607 5.259339 14.997483 4.724718 41 H 7.517727 5.178752 5.468245 13.819570 4.711136 42 H 6.390454 3.226984 2.153410 12.946254 3.905672 43 H 3.358199 7.254507 8.675268 7.739532 5.764971 44 H 7.139383 2.102542 2.149113 11.998507 4.873257 45 H 4.092928 8.328559 10.065693 5.636322 7.080228 46 H 2.449502 5.704007 7.892060 5.655193 4.724470 47 H 5.836265 9.723332 11.632865 3.489454 8.857165 48 H 4.844461 7.616666 9.834410 3.491473 7.135345 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837527 4.485196 17 C 3.556422 3.638535 1.395847 3.606757 4.887930 18 C 3.664612 4.392003 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860302 5.826877 20 C 4.736303 4.795441 2.440053 4.672054 6.148681 21 C 4.801588 2.524179 3.399568 5.990559 5.395925 22 C 3.912919 4.496541 6.151304 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186950 6.519528 24 C 4.923101 5.511385 6.978106 5.317739 3.577391 25 C 5.569733 3.464775 4.004742 6.468798 6.134982 26 C 6.153053 6.667065 8.284594 6.581817 4.722000 27 C 5.197014 5.739657 6.963630 5.365305 4.113421 28 C 7.342569 7.790695 9.377595 7.654232 5.969711 29 C 6.558453 7.010453 8.228384 6.631772 5.498996 30 C 7.519751 7.943287 9.356035 7.678958 6.297372 31 C 8.893007 9.264994 10.649479 8.982331 7.707816 32 H 1.094997 2.809819 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088849 2.863494 4.219226 3.066965 35 H 2.162769 4.182370 3.526792 1.090940 2.737021 36 H 2.169427 4.236193 2.690362 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728797 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164053 5.049726 3.426894 5.648160 6.477663 41 H 5.618509 5.708877 3.426470 5.373875 7.003762 42 H 4.965358 2.862823 3.707330 6.236388 5.560432 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419687 4.447502 4.797088 7.182646 6.979107 45 H 6.339444 6.858991 8.567867 6.881378 4.849456 46 H 4.541329 5.121030 6.101650 4.615282 3.704763 47 H 8.284758 8.705064 10.370766 8.626207 6.868523 48 H 7.023321 7.435415 8.466959 6.967756 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616026 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095825 6.828491 4.139488 4.715399 22 C 6.643322 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707173 1.467794 9.227317 9.083149 25 C 4.593748 4.088115 7.273511 5.190207 4.735623 26 C 9.101696 9.074448 2.508411 10.468751 10.447214 27 C 8.044987 7.455834 2.477827 9.343364 8.831465 28 C 10.286775 10.054018 3.777593 11.643891 11.437168 29 C 9.360575 8.614044 3.757830 10.638858 9.975593 30 C 10.406326 9.851858 4.267277 11.724807 11.227260 31 C 11.745576 11.060551 5.696125 13.047269 12.423223 32 H 2.754883 3.848762 4.315792 3.986367 4.821229 33 H 4.123029 4.469498 3.599315 5.447253 5.719866 34 H 2.911259 4.165836 4.695167 4.192883 5.161622 35 H 4.560449 3.809863 4.072292 5.582870 4.971206 36 H 3.376467 2.978585 5.339537 4.162204 3.832171 37 H 4.562152 4.610648 4.326323 5.529882 5.567500 38 H 3.982752 2.872305 4.854440 5.031118 4.184333 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335983 4.593891 7.095312 3.970975 5.093085 43 H 7.561442 8.276807 2.219177 8.915180 9.544864 44 H 5.474721 4.613425 7.991501 5.950030 5.147261 45 H 9.242327 9.483053 2.740984 10.614337 10.832009 46 H 7.264334 6.481481 2.664157 8.516898 7.845687 47 H 11.229209 11.091934 4.655977 12.595953 12.474306 48 H 9.686983 8.682658 4.627605 10.907029 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711881 8.830622 0.000000 24 C 7.844025 2.536932 9.742248 0.000000 25 C 2.088776 7.646945 5.229352 7.989416 0.000000 26 C 8.942870 3.031957 11.056213 1.403336 9.161430 27 C 7.959611 3.767480 9.665126 1.403399 7.749030 28 C 9.986199 4.413396 12.144653 2.424900 9.992341 29 C 9.112902 4.950854 10.887351 2.425464 8.710092 30 C 10.065851 5.213672 12.071546 2.799734 9.789928 31 C 11.299321 6.618850 13.330884 4.228608 10.873302 32 H 4.795744 4.234698 4.850846 5.688860 5.923267 33 H 3.249444 3.771206 6.102927 4.611382 3.889071 34 H 2.646912 4.481985 5.145509 5.960053 4.132204 35 H 6.301963 4.868512 5.727052 4.860582 6.450385 36 H 5.962357 5.803520 4.328055 6.373978 6.413518 37 H 6.875238 4.699524 5.950568 5.373733 7.496197 38 H 3.673775 5.579370 5.080084 5.528075 3.133725 39 H 4.563260 7.204537 3.375758 7.307359 4.117119 40 H 4.626088 8.524119 2.163803 9.959944 5.920991 41 H 5.528888 9.387546 2.146254 9.745194 5.216007 42 H 1.080780 6.910114 4.801626 8.229456 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478226 5.777500 8.570722 1.081153 45 H 9.127104 2.741347 11.320248 2.164144 9.570431 46 H 7.298298 4.026475 8.742696 2.147549 6.978073 47 H 10.871463 5.079607 13.145593 3.409910 10.937022 48 H 9.411649 5.892244 11.021973 3.410703 8.778607 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510301 8.385450 33 H 5.716854 4.881195 6.806511 6.119052 6.982110 34 H 7.005533 6.401315 8.222847 7.713009 8.537705 35 H 6.182641 4.658017 7.120296 5.838352 6.975624 36 H 7.659280 6.337880 8.712958 7.571449 8.677664 37 H 6.512128 5.578427 7.609186 6.822836 7.747765 38 H 6.868401 5.147600 7.712169 6.221555 7.433794 39 H 8.701828 6.876634 9.572254 7.940958 9.237191 40 H 11.144832 10.183112 12.369359 11.506590 12.538440 41 H 11.132187 9.361908 12.046641 10.424368 11.727793 42 H 9.263507 8.506349 10.389209 9.717946 10.598542 43 H 2.930088 4.310251 4.261863 5.311692 5.293936 44 H 9.745315 8.179847 10.467797 9.021998 10.139130 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295804 3.306840 0.000000 34 H 9.899884 2.580932 1.778833 0.000000 35 H 8.215278 3.061753 4.278846 4.722919 0.000000 36 H 9.952626 2.503039 4.740267 4.524236 1.775893 37 H 9.054254 2.485513 4.903850 4.855916 1.774415 38 H 8.597646 4.033055 2.560414 3.472968 3.480696 39 H 10.376849 4.299990 4.507260 4.624590 3.483929 40 H 13.887851 4.520673 6.126480 4.665781 6.465087 41 H 12.858140 5.798299 6.571791 6.165770 5.526650 42 H 11.880095 4.722932 3.644497 2.545669 6.708011 43 H 6.628314 5.173743 4.587988 5.247683 5.931137 44 H 11.127823 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844429 5.935891 7.032745 6.641483 46 H 4.599186 5.558212 4.377831 5.886616 3.815828 47 H 2.672599 8.958694 7.704848 9.070991 8.136035 48 H 2.673289 8.038515 6.602154 8.237562 6.064587 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115730 4.659055 2.402309 0.000000 40 H 4.978526 6.192722 6.007488 4.954014 0.000000 41 H 4.495355 6.265497 4.738740 2.502601 4.302423 42 H 6.196406 7.013962 4.498288 5.230503 4.220454 43 H 6.849894 5.676924 6.556535 8.259585 9.368180 44 H 7.089116 8.242353 3.652965 4.475304 6.711769 45 H 7.968182 6.712078 7.407108 9.221825 11.202934 46 H 5.510518 4.979299 4.222175 5.847609 9.407394 47 H 9.698084 8.517418 8.749437 10.635279 13.285137 48 H 7.818993 7.243590 6.302788 7.904250 11.831342 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430396 7.574257 0.000000 44 H 5.422330 4.165623 9.274274 0.000000 45 H 11.588945 9.326868 2.285488 10.236644 0.000000 46 H 8.331787 7.908024 4.774920 7.380518 4.298010 47 H 13.104220 11.229850 4.720158 11.421552 2.460727 48 H 10.349788 10.106387 6.331261 8.969615 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570748051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027780699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3130 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000916 -0.000001696 -0.000001165 2 9 0.000000502 -0.000000808 0.000000542 3 9 -0.000000757 0.000000891 0.000001896 4 8 -0.000000484 0.000000615 0.000000243 5 7 -0.000000066 -0.000000363 0.000001885 6 7 0.000000113 -0.000000361 -0.000001038 7 7 0.000000225 0.000000117 0.000001963 8 7 0.000000467 -0.000000306 0.000003025 9 7 -0.000000647 0.000000663 -0.000002426 10 6 -0.000000079 -0.000000054 0.000000608 11 6 0.000000057 -0.000000038 -0.000000529 12 6 0.000000442 -0.000000421 0.000000821 13 6 -0.000000257 0.000000321 0.000000725 14 6 -0.000000358 0.000000399 -0.000001005 15 6 0.000000330 -0.000000268 -0.000000838 16 6 0.000000287 -0.000000201 0.000001147 17 6 -0.000000502 0.000001015 0.000001243 18 6 0.000000187 -0.000000728 -0.000001422 19 6 0.000000062 0.000000042 0.000001359 20 6 -0.000000817 0.000001175 0.000001433 21 6 0.000000758 -0.000000619 0.000002434 22 6 0.000000825 -0.000001126 -0.000001327 23 6 -0.000000145 0.000000758 0.000001660 24 6 0.000000120 -0.000000432 -0.000001673 25 6 -0.000000380 0.000000334 0.000003114 26 6 0.000000627 -0.000000761 -0.000002058 27 6 -0.000000332 0.000000406 -0.000001526 28 6 0.000000234 -0.000000466 -0.000002445 29 6 -0.000000279 0.000000600 -0.000001473 30 6 -0.000000225 0.000000162 -0.000002056 31 6 -0.000000410 0.000000490 -0.000002283 32 1 0.000000366 -0.000000551 -0.000000501 33 1 0.000000448 -0.000000584 0.000000714 34 1 0.000000651 -0.000001037 0.000000763 35 1 -0.000000605 0.000000866 -0.000001034 36 1 -0.000000515 0.000000724 -0.000000745 37 1 -0.000000269 0.000000296 -0.000001671 38 1 -0.000000366 0.000000727 0.000001003 39 1 -0.000000809 0.000001363 0.000000998 40 1 0.000000324 -0.000000361 0.000001458 41 1 -0.000001103 0.000001748 0.000001649 42 1 0.000000794 -0.000001019 0.000002305 43 1 0.000001147 -0.000001727 -0.000001682 44 1 -0.000000257 0.000000616 0.000003279 45 1 0.000000716 -0.000001347 -0.000002246 46 1 -0.000000486 0.000000641 -0.000001042 47 1 0.000000390 -0.000000833 -0.000002671 48 1 -0.000000841 0.000001137 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000056 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.11D-10 DEPred=-1.36D-11 R= 8.16D+00 Trust test= 8.16D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.04760180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00001 0.00001 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84975 -0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 -0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 0.00000 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0.00323 0.00000 0.00000 0.00001 0.00001 0.00323 D86 -3.12578 0.00000 0.00000 0.00001 0.00001 -3.12577 D87 3.12984 0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96350 0.00000 0.00000 0.00005 0.00005 -2.96345 D90 0.18044 0.00000 0.00000 0.00005 0.00005 0.18049 D91 0.19363 0.00000 0.00000 0.00005 0.00005 0.19368 D92 -2.94562 0.00000 0.00000 0.00006 0.00006 -2.94557 D93 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00001 0.00001 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.385981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645155 2.625601 2 9 0 -3.560380 -0.997021 1.758470 3 9 0 -6.956545 -0.901349 -1.468928 4 8 0 -0.770055 0.266316 -1.211795 5 7 0 -2.127406 1.985370 0.758424 6 7 0 1.553462 -1.072892 0.258505 7 7 0 -1.847146 2.694278 -0.356593 8 7 0 -3.715105 3.485915 0.629577 9 7 0 8.604791 0.948130 -1.738047 10 6 0 -1.495739 -0.219751 -0.106958 11 6 0 -0.874994 -1.587793 0.300830 12 6 0 -1.371145 0.792300 1.060029 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802833 -2.540073 -0.894116 15 6 0 0.486433 -1.413605 0.912338 16 6 0 -3.933701 -0.792076 0.472936 17 6 0 -3.419124 -0.218010 -1.772633 18 6 0 2.652040 -0.969283 1.079841 19 6 0 -5.274922 -0.960544 0.168021 20 6 0 -4.754768 -0.376497 -2.130775 21 6 0 -3.248256 2.459389 1.322240 22 6 0 2.407036 -1.242441 2.403199 23 6 0 -5.662754 -0.745290 -1.148029 24 6 0 3.938452 -0.572862 0.494679 25 6 0 -2.827832 3.582712 -0.387841 26 6 0 5.135990 -0.650147 1.222196 27 6 0 3.975493 -0.100829 -0.826435 28 6 0 6.337635 -0.258614 0.653760 29 6 0 5.172001 0.291888 -1.406226 30 6 0 6.360791 0.216251 -0.666391 31 6 0 7.597631 0.619498 -1.257409 32 1 0 -1.535689 -2.012697 1.063690 33 1 0 -0.318977 1.059876 1.182449 34 1 0 -1.749376 0.384432 1.996072 35 1 0 -0.130772 -2.138368 -1.653798 36 1 0 -1.793462 -2.675402 -1.336223 37 1 0 -0.427960 -3.516456 -0.576253 38 1 0 -0.979128 1.217305 -1.286387 39 1 0 -2.687003 0.064192 -2.521125 40 1 0 -5.989051 -1.246844 0.931398 41 1 0 -5.092940 -0.218772 -3.149154 42 1 0 -3.672741 2.036743 2.221833 43 1 0 3.089898 -1.218587 3.241061 44 1 0 -2.894405 4.325748 -1.170374 45 1 0 5.135250 -1.030813 2.238661 46 1 0 3.048565 -0.045085 -1.387215 47 1 0 7.260732 -0.322606 1.220842 48 1 0 5.194268 0.659042 -2.427346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550908 4.266662 6.300970 0.000000 5 N 4.998598 3.456611 6.051018 2.946067 0.000000 6 N 2.562269 5.329824 8.685255 3.058429 4.811619 7 N 5.874091 4.586322 6.346005 2.790430 1.350688 8 N 7.092979 4.625478 5.844548 4.736009 2.188384 9 N 9.346484 12.806273 15.673167 9.414327 11.067443 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370911 2.395155 3.813846 12 C 3.594518 2.912428 6.360878 2.408143 1.444407 13 C 4.996173 2.372488 4.137592 2.423248 2.826811 14 C 3.952454 4.125686 6.394059 2.824503 4.996501 15 C 1.749860 4.155259 7.831395 2.985438 4.290557 16 C 5.230962 1.354241 3.594490 3.737268 3.325418 17 C 6.230566 3.618770 3.615596 2.750760 3.595784 18 C 2.537307 6.249437 9.941113 4.299887 5.628178 19 C 6.549095 2.338913 2.347544 4.868563 4.351303 20 C 7.389893 4.115561 2.358248 4.139526 4.563870 21 C 5.881062 3.497783 5.730322 4.168019 1.341225 22 C 1.713114 6.007158 10.138360 5.043652 5.803896 23 C 7.500756 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616400 11.075406 5.078022 6.588531 25 C 7.018644 5.110502 6.190462 3.988964 2.087108 26 C 4.704941 8.719791 12.390910 6.453338 7.740669 27 C 4.966001 8.017124 10.980122 4.775303 6.641489 28 C 6.079131 9.986808 13.477913 7.367164 8.758044 29 C 6.285008 9.377156 12.187262 5.945290 7.799675 30 C 6.760637 10.285019 13.388224 7.151848 8.786886 31 C 8.185519 11.670898 14.634949 8.375260 10.025245 32 H 2.798282 2.369322 6.085632 3.310277 4.053129 33 H 3.249196 3.881921 7.411714 2.562345 2.075272 34 H 3.285832 2.290109 6.385457 3.356103 2.058563 35 H 4.398226 4.970760 6.939421 2.527163 5.177893 36 H 4.823022 3.939046 5.460980 3.117138 5.120728 37 H 3.893252 4.648714 7.089292 3.851013 5.910970 38 H 5.148878 4.564784 6.344409 0.976553 2.467735 39 H 6.424233 4.494874 4.502041 2.330213 3.841811 40 H 6.966788 2.577772 2.610933 5.841306 5.038793 41 H 8.342804 5.199921 2.600402 4.761933 5.377898 42 H 5.774137 3.071002 5.747823 4.832163 2.128912 43 H 2.450279 6.817137 11.100254 6.077178 6.606746 44 H 7.961956 6.111752 6.626662 4.581874 3.128245 45 H 4.438190 8.708943 12.648101 6.961380 8.002164 46 H 4.890284 7.381034 10.042016 3.835310 5.959630 47 H 6.784024 10.855429 14.481048 8.411782 9.678725 48 H 7.108607 9.844158 12.288028 6.099585 8.094145 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976977 2.255768 0.000000 9 N 7.602105 10.686461 12.799447 0.000000 10 C 3.187325 2.945738 4.381783 10.297821 0.000000 11 C 2.482803 4.439980 5.823815 10.022687 1.556649 12 C 3.560156 2.418867 3.596526 10.362086 1.549720 13 C 4.629037 3.311613 4.122970 11.725934 1.531752 14 C 3.005542 5.364509 6.864073 10.068921 2.546298 15 C 1.296971 4.891880 6.460509 8.860591 2.528490 16 C 5.498527 4.146866 4.286435 12.850313 2.570504 17 C 5.439021 3.599682 4.424621 12.080382 2.544383 18 C 1.375573 5.977265 7.784089 6.859462 4.378853 19 C 6.829907 5.038114 4.734665 14.139398 3.860908 20 C 6.781400 4.586028 4.859904 13.430811 3.839489 21 C 6.055166 2.199263 1.323437 12.334666 3.505953 22 C 2.314530 6.419678 7.936226 7.769215 4.751677 23 C 7.359309 5.197679 4.985610 14.379800 4.327127 24 C 2.448262 6.698657 8.664225 5.391957 5.478785 25 C 6.425586 1.323645 1.353425 11.809698 4.038823 26 C 3.733888 7.902021 9.787752 4.832195 6.777295 27 C 2.826347 6.475840 8.609877 4.833400 5.519617 28 C 4.869044 8.759625 10.727519 3.509554 7.870321 29 C 4.210436 7.492772 9.660587 3.510671 6.812388 30 C 5.062385 8.579442 10.672109 2.592225 7.888481 31 C 6.457101 9.711848 11.821804 1.163351 9.204197 32 H 3.327824 4.926442 5.930686 10.929116 2.141651 33 H 2.984695 2.715736 4.210109 9.390178 2.164436 34 H 4.006454 3.298481 3.917984 11.021351 2.202749 35 H 2.762026 5.289910 7.049382 9.265184 2.817258 36 H 4.038946 5.458573 6.746769 11.018852 2.762237 37 H 3.254820 6.374602 7.828955 10.142627 3.496949 38 H 3.747760 1.949211 4.037707 9.598331 1.929526 39 H 5.196234 3.508264 4.763623 11.353377 2.707016 40 H 7.574467 5.860610 5.259366 14.997470 4.724718 41 H 7.517733 5.178749 5.468266 13.819577 4.711136 42 H 6.390437 3.226984 2.153410 12.946178 3.905684 43 H 3.358199 7.254518 8.675266 7.739524 5.764978 44 H 7.139365 2.102542 2.149113 11.998420 4.873261 45 H 4.092920 8.328595 10.065722 5.636324 7.080237 46 H 2.449513 5.703883 7.891935 5.655193 4.724433 47 H 5.836262 9.723340 11.632859 3.489455 8.857168 48 H 4.844467 7.616542 9.834272 3.491472 7.135312 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556424 3.638533 1.395847 3.606764 4.887934 18 C 3.664611 4.391990 5.858031 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826876 20 C 4.736306 4.795438 2.440053 4.672064 6.148685 21 C 4.801597 2.524180 3.399584 5.990571 5.395925 22 C 3.912920 4.496546 6.151307 4.781150 2.437350 23 C 5.072638 5.065334 2.795507 5.186960 6.519529 24 C 4.923101 5.511362 6.978102 5.317749 3.577390 25 C 5.569737 3.464775 4.004754 6.468805 6.134983 26 C 6.153050 6.667065 8.284596 6.581810 4.721997 27 C 5.197019 5.739596 6.963615 5.365342 4.113423 28 C 7.342567 7.790684 9.377594 7.654232 5.969710 29 C 6.558459 7.010391 8.228369 6.631810 5.498999 30 C 7.519752 7.943248 9.356027 7.678978 6.297372 31 C 8.893009 9.264951 10.649469 8.982353 7.707817 32 H 1.094997 2.809822 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863488 4.219225 3.066963 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728801 39 H 3.738430 3.884107 2.130351 3.602700 4.903392 40 H 5.164054 5.049724 3.426894 5.648168 6.477660 41 H 5.618512 5.708874 3.426470 5.373886 7.003766 42 H 4.965371 2.862826 3.707349 6.236406 5.560433 43 H 4.949913 5.357375 7.149927 5.830898 3.498429 44 H 6.419691 4.447501 4.797099 7.182652 6.979107 45 H 6.339435 6.859015 8.567874 6.881351 4.849449 46 H 4.541339 5.120943 6.101628 4.615342 3.704769 47 H 8.284754 8.705066 10.370769 8.626198 6.868521 48 H 7.023329 7.435334 8.466938 6.967808 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749818 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391880 8.094458 2.428196 0.000000 21 C 3.429748 4.095839 6.828472 4.139509 4.715415 22 C 6.643319 7.240937 1.373288 8.005495 8.520458 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875235 7.707175 1.467795 9.227310 9.083152 25 C 4.593762 4.088125 7.273496 5.190222 4.735635 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044970 7.455829 2.477827 9.343352 8.831464 28 C 10.286769 10.054023 3.777593 11.643888 11.437174 29 C 9.360557 8.614039 3.757829 10.638845 9.975592 30 C 10.406313 9.851858 4.267277 11.724799 11.227263 31 C 11.745563 11.060550 5.696124 13.047260 12.423225 32 H 2.754881 3.848760 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599299 5.447251 5.719866 34 H 2.911252 4.165829 4.695155 4.192875 5.161614 35 H 4.560457 3.809876 4.072295 5.582882 4.971220 36 H 3.376477 2.978591 5.339540 4.162217 3.832181 37 H 4.562156 4.610654 4.326331 5.529888 5.567508 38 H 3.982754 2.872306 4.854439 5.031120 4.184334 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154406 3.869729 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336009 4.593908 7.095293 3.971002 5.093104 43 H 7.561439 8.276813 2.219176 8.915176 9.544869 44 H 5.474734 4.613435 7.991487 5.950045 5.147273 45 H 9.242329 9.483061 2.740982 10.614337 10.832015 46 H 7.264310 6.481470 2.664158 8.516881 7.845682 47 H 11.229207 11.091941 4.655976 12.595952 12.474313 48 H 9.686960 8.682649 4.627605 10.907012 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711899 8.830622 0.000000 24 C 7.843989 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229366 7.989383 0.000000 26 C 8.942863 3.031959 11.056215 1.403336 9.161429 27 C 7.959526 3.767475 9.665121 1.403399 7.748940 28 C 9.986175 4.413396 12.144655 2.424900 9.992323 29 C 9.112809 4.950850 10.887346 2.425463 8.709992 30 C 10.065788 5.213669 12.071544 2.799734 9.789865 31 C 11.299249 6.618847 13.330882 4.228607 10.873227 32 H 4.795757 4.234697 4.850844 5.688860 5.923275 33 H 3.249438 3.771212 6.102926 4.611352 3.889070 34 H 2.646911 4.481989 5.145500 5.960032 4.132203 35 H 6.301973 4.868509 5.727066 4.860592 6.450391 36 H 5.962375 5.803519 4.328068 6.373987 6.413528 37 H 6.875250 4.699519 5.950576 5.373751 7.496204 38 H 3.673778 5.579382 5.080086 5.528064 3.133727 39 H 4.563269 7.204546 3.375758 7.307364 4.117125 40 H 4.626109 8.524113 2.163803 9.959935 5.921006 41 H 5.528902 9.387552 2.146254 9.745200 5.216018 42 H 1.080780 6.910110 4.801649 8.229420 3.148696 43 H 7.575062 1.081149 9.802909 2.946119 8.440434 44 H 3.133947 8.478232 5.777514 8.570689 1.081153 45 H 9.127130 2.741352 11.320251 2.164144 9.570465 46 H 7.298184 4.026469 8.742687 2.147550 6.977945 47 H 10.871458 5.079609 13.145596 3.409910 10.937024 48 H 9.411527 5.892238 11.021965 3.410703 8.778469 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716855 4.881119 6.806498 6.118977 6.982064 34 H 7.005534 6.401261 8.222838 7.712953 8.537670 35 H 6.182631 4.658059 7.120295 5.838394 6.975644 36 H 7.659273 6.337913 8.712958 7.571484 8.677682 37 H 6.512118 5.578485 7.609188 6.822895 7.747798 38 H 6.868409 5.147553 7.712168 6.221507 7.433769 39 H 8.701836 6.876631 9.572262 7.940956 9.237194 40 H 11.144827 10.183097 12.369353 11.506575 12.538429 41 H 11.132196 9.361912 12.046650 10.424374 11.727801 42 H 9.263498 8.506270 10.389184 9.717859 10.598481 43 H 2.930091 4.310242 4.261863 5.311681 5.293929 44 H 9.745315 8.179754 10.467779 9.021893 10.139064 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295753 3.306841 0.000000 34 H 9.899845 2.580935 1.778833 0.000000 35 H 8.215301 3.061753 4.278842 4.722917 0.000000 36 H 9.952647 2.503040 4.740265 4.524236 1.775893 37 H 9.054291 2.485512 4.903848 4.855916 1.774415 38 H 8.597616 4.033056 2.560418 3.472967 3.480695 39 H 10.376851 4.299987 4.507260 4.624582 3.483940 40 H 13.887838 4.520671 6.126477 4.665773 6.465098 41 H 12.858148 5.798297 6.571791 6.165762 5.526666 42 H 11.880024 4.722949 3.644491 2.545670 6.708026 43 H 6.628306 5.173742 4.587996 5.247689 5.931135 44 H 11.127744 6.856605 4.778548 5.183767 7.046712 45 H 4.583596 6.844419 5.935921 7.032769 6.641454 46 H 4.599186 5.558221 4.377723 5.886540 3.815899 47 H 2.672600 8.958690 7.704850 9.070994 8.136024 48 H 2.673288 8.038523 6.602058 8.237489 6.064646 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115731 4.659060 2.402308 0.000000 40 H 4.978539 6.192728 6.007490 4.954014 0.000000 41 H 4.495365 6.265506 4.738740 2.502602 4.302423 42 H 6.196431 7.013979 4.498293 5.230515 4.220481 43 H 6.849893 5.676919 6.556549 8.259594 9.368173 44 H 7.089124 8.242359 3.652966 4.475311 6.711785 45 H 7.968156 6.712039 7.407133 9.221835 11.202932 46 H 5.510571 4.979388 4.222098 5.847601 9.407375 47 H 9.698074 8.517406 8.749447 10.635288 13.285133 48 H 7.819043 7.243671 6.302719 7.904244 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995983 0.000000 43 H 10.430402 7.574251 0.000000 44 H 5.422341 4.165623 9.274281 0.000000 45 H 11.588952 9.326890 2.285504 10.236680 0.000000 46 H 8.331789 7.907920 4.774908 7.380386 4.298010 47 H 13.104230 11.229841 4.720161 11.421555 2.460729 48 H 10.349792 10.106274 6.331248 8.969467 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865555 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569359264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026392796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1301 817. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 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 0.000000818 -0.000000967 -0.000000984 2 9 0.000000689 -0.000000882 0.000000898 3 9 -0.000000274 0.000000939 0.000002021 4 8 -0.000000286 0.000000635 0.000000637 5 7 0.000000684 -0.000000439 0.000001921 6 7 0.000000008 0.000000062 -0.000001139 7 7 -0.000000279 0.000000275 0.000002039 8 7 0.000000220 -0.000000388 0.000003219 9 7 -0.000000506 0.000000710 -0.000002477 10 6 0.000000008 0.000000213 0.000000189 11 6 0.000000087 -0.000000297 -0.000000460 12 6 0.000000344 -0.000000691 0.000001006 13 6 -0.000000128 0.000000251 0.000001015 14 6 -0.000000365 0.000000569 -0.000001057 15 6 0.000000296 -0.000000834 -0.000000949 16 6 0.000000018 -0.000000116 0.000000753 17 6 -0.000000688 0.000000958 0.000000965 18 6 0.000000483 -0.000000525 -0.000001375 19 6 0.000000107 0.000000002 0.000001380 20 6 -0.000000628 0.000001261 0.000001477 21 6 0.000000222 -0.000000512 0.000002354 22 6 0.000000803 -0.000001630 -0.000001562 23 6 -0.000000726 0.000000655 0.000001560 24 6 0.000000206 -0.000000272 -0.000001585 25 6 0.000000206 0.000000369 0.000002686 26 6 0.000000273 -0.000000794 -0.000002077 27 6 -0.000000210 0.000000261 -0.000001355 28 6 0.000000246 -0.000000509 -0.000002218 29 6 -0.000000612 0.000000592 -0.000001731 30 6 -0.000000217 0.000000207 -0.000002056 31 6 -0.000000417 0.000000427 -0.000002273 32 1 0.000000295 -0.000000505 -0.000000492 33 1 0.000000465 -0.000000659 0.000000656 34 1 0.000000786 -0.000000980 0.000000892 35 1 -0.000000621 0.000000830 -0.000001055 36 1 -0.000000508 0.000000726 -0.000000752 37 1 -0.000000272 0.000000296 -0.000001642 38 1 -0.000000443 0.000000639 0.000001001 39 1 -0.000000915 0.000001360 0.000000960 40 1 0.000000273 -0.000000355 0.000001419 41 1 -0.000001073 0.000001746 0.000001676 42 1 0.000000905 -0.000001149 0.000002367 43 1 0.000001061 -0.000001841 -0.000001673 44 1 -0.000000310 0.000000695 0.000003276 45 1 0.000000798 -0.000001266 -0.000002333 46 1 -0.000000473 0.000000631 -0.000001055 47 1 0.000000450 -0.000000818 -0.000002633 48 1 -0.000000796 0.000001121 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001115 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 0.000000060 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.12D-10 DEPred=-2.39D-11 R=-4.71D+00 Trust test=-4.71D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.94531691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -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 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.678746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645112 2.625604 2 9 0 -3.560386 -0.997033 1.758460 3 9 0 -6.956531 -0.901361 -1.468959 4 8 0 -0.770049 0.266351 -1.211772 5 7 0 -2.127429 1.985369 0.758458 6 7 0 1.553468 -1.072881 0.258503 7 7 0 -1.847170 2.694296 -0.356547 8 7 0 -3.715159 3.485881 0.629605 9 7 0 8.604813 0.948054 -1.738075 10 6 0 -1.495740 -0.219734 -0.106948 11 6 0 -0.874988 -1.587778 0.300827 12 6 0 -1.371157 0.792304 1.060053 13 6 0 -2.971507 -0.418693 -0.465824 14 6 0 -0.802822 -2.540045 -0.894129 15 6 0 0.486438 -1.413588 0.912337 16 6 0 -3.933701 -0.792080 0.472925 17 6 0 -3.419114 -0.217991 -1.772635 18 6 0 2.652045 -0.969267 1.079840 19 6 0 -5.274918 -0.960557 0.168000 20 6 0 -4.754754 -0.376484 -2.130788 21 6 0 -3.248298 2.459357 1.322262 22 6 0 2.407037 -1.242414 2.403199 23 6 0 -5.662744 -0.745294 -1.148051 24 6 0 3.938460 -0.572860 0.494675 25 6 0 -2.827872 3.582711 -0.387798 26 6 0 5.135990 -0.650092 1.222211 27 6 0 3.975513 -0.100898 -0.826464 28 6 0 6.337638 -0.258577 0.653769 29 6 0 5.172024 0.291799 -1.406262 30 6 0 6.360806 0.216214 -0.666408 31 6 0 7.597649 0.619440 -1.257432 32 1 0 -1.535683 -2.012692 1.063683 33 1 0 -0.318992 1.059888 1.182476 34 1 0 -1.749384 0.384422 1.996091 35 1 0 -0.130765 -2.138329 -1.653808 36 1 0 -1.793450 -2.675376 -1.336236 37 1 0 -0.427943 -3.516428 -0.576276 38 1 0 -0.979133 1.217338 -1.286358 39 1 0 -2.686991 0.064223 -2.521121 40 1 0 -5.989051 -1.246869 0.931369 41 1 0 -5.092921 -0.218753 -3.149167 42 1 0 -3.672787 2.036690 2.221844 43 1 0 3.089897 -1.218562 3.241063 44 1 0 -2.894450 4.325755 -1.170322 45 1 0 5.135241 -1.030699 2.238699 46 1 0 3.048592 -0.045195 -1.387258 47 1 0 7.260728 -0.322529 1.220867 48 1 0 5.194300 0.658897 -2.427402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550885 4.266661 6.300972 0.000000 5 N 4.998567 3.456601 6.051018 2.946067 0.000000 6 N 2.562269 5.329833 8.685253 3.058428 4.811637 7 N 5.874060 4.586314 6.346005 2.790433 1.350688 8 N 7.092950 4.625451 5.844515 4.736002 2.188384 9 N 9.346486 12.806295 15.673168 9.414339 11.067508 10 C 3.817419 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370908 2.395154 3.813845 12 C 3.594488 2.912425 6.360880 2.408141 1.444407 13 C 4.996164 2.372487 4.137592 2.423249 2.826809 14 C 3.952467 4.125684 6.394047 2.824505 4.996499 15 C 1.749860 4.155264 7.831393 2.985430 4.290558 16 C 5.230959 1.354242 3.594490 3.737268 3.325413 17 C 6.230556 3.618770 3.615595 2.750763 3.595786 18 C 2.537308 6.249447 9.941112 4.299880 5.628191 19 C 6.549093 2.338913 2.347543 4.868564 4.351300 20 C 7.389886 4.115561 2.358248 4.139529 4.563872 21 C 5.881033 3.497757 5.730299 4.168012 1.341226 22 C 1.713114 6.007165 10.138359 5.043636 5.803890 23 C 7.500752 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616414 11.075405 5.078021 6.588560 25 C 7.018614 5.110485 6.190447 3.988961 2.087109 26 C 4.704941 8.719798 12.390907 6.453328 7.740670 27 C 4.966003 8.017148 10.980124 4.775322 6.641566 28 C 6.079132 9.986818 13.477910 7.367158 8.758060 29 C 6.285011 9.377181 12.187264 5.945310 7.799757 30 C 6.760639 10.285038 13.388223 7.151855 8.786938 31 C 8.185521 11.670918 14.634949 8.375269 10.025304 32 H 2.798285 2.369325 6.085633 3.310276 4.053125 33 H 3.249165 3.881921 7.411715 2.562338 2.075271 34 H 3.285801 2.290112 6.385467 3.356102 2.058564 35 H 4.398236 4.970757 6.939405 2.527165 5.177893 36 H 4.823031 3.939040 5.460965 3.117145 5.120725 37 H 3.893274 4.648714 7.089282 3.851014 5.910968 38 H 5.148853 4.564780 6.344408 0.976553 2.467737 39 H 6.424222 4.494874 4.502040 2.330218 3.841816 40 H 6.966790 2.577773 2.610933 5.841307 5.038788 41 H 8.342796 5.199921 2.600402 4.761936 5.377902 42 H 5.774110 3.070967 5.747795 4.832153 2.128911 43 H 2.450277 6.817144 11.100254 6.077161 6.606738 44 H 7.961927 6.111736 6.626646 4.581873 3.128245 45 H 4.438191 8.708943 12.648099 6.961361 8.002135 46 H 4.890286 7.381065 10.042021 3.835346 5.959738 47 H 6.784024 10.855435 14.481045 8.411771 9.678724 48 H 7.108609 9.844190 12.288031 6.099616 8.094254 6 7 8 9 10 6 N 0.000000 7 N 5.112166 0.000000 8 N 6.976995 2.255767 0.000000 9 N 7.602104 10.686530 12.799539 0.000000 10 C 3.187331 2.945739 4.381771 10.297839 0.000000 11 C 2.482803 4.439981 5.823803 10.022685 1.556649 12 C 3.560173 2.418867 3.596525 10.362132 1.549720 13 C 4.629039 3.311612 4.122946 11.725946 1.531752 14 C 3.005534 5.364511 6.864056 10.068897 2.546298 15 C 1.296971 4.891881 6.460507 8.860591 2.528488 16 C 5.498531 4.146861 4.286405 12.850328 2.570503 17 C 5.439019 3.599685 4.424598 12.080385 2.544384 18 C 1.375573 5.977276 7.784108 6.859462 4.378856 19 C 6.829910 5.038111 4.734632 14.139409 3.860907 20 C 6.781397 4.586030 4.859876 13.430811 3.839489 21 C 6.055184 2.199263 1.323437 12.334746 3.505943 22 C 2.314529 6.419670 7.936227 7.769218 4.751671 23 C 7.359308 5.197679 4.985578 14.379804 4.327128 24 C 2.448262 6.698686 8.664264 5.391958 5.478793 25 C 6.425604 1.323645 1.353426 11.809783 4.038817 26 C 3.733892 7.902020 9.787762 4.832195 6.777293 27 C 2.826342 6.475922 8.609969 4.833400 5.519641 28 C 4.869046 8.759639 10.727548 3.509554 7.870324 29 C 4.210432 7.492861 9.660690 3.510672 6.812412 30 C 5.062384 8.579497 10.672181 2.592225 7.888495 31 C 6.457100 9.711911 11.821887 1.163351 9.204214 32 H 3.327824 4.926440 5.930670 10.929114 2.141651 33 H 2.984717 2.715733 4.210114 9.390231 2.164435 34 H 4.006467 3.298482 3.917985 11.021392 2.202751 35 H 2.762019 5.289914 7.049368 9.265160 2.817257 36 H 4.038940 5.458576 6.746746 11.018830 2.762237 37 H 3.254807 6.374604 7.828938 10.142587 3.496949 38 H 3.747768 1.949215 4.037702 9.598364 1.929525 39 H 5.196230 3.508271 4.763607 11.353377 2.707018 40 H 7.574471 5.860605 5.259332 14.997484 4.724718 41 H 7.517727 5.178753 5.468241 13.819571 4.711137 42 H 6.390453 3.226984 2.153410 12.946256 3.905670 43 H 3.358199 7.254507 8.675268 7.739532 5.764971 44 H 7.139383 2.102542 2.149113 11.998511 4.873257 45 H 4.092928 8.328562 10.065698 5.636322 7.080228 46 H 2.449503 5.704003 7.892057 5.655193 4.724469 47 H 5.836265 9.723336 11.632870 3.489454 8.857165 48 H 4.844461 7.616665 9.834409 3.491473 7.135344 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063784 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556422 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392001 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860303 5.826877 20 C 4.736303 4.795441 2.440053 4.672054 6.148681 21 C 4.801587 2.524179 3.399564 5.990556 5.395924 22 C 3.912919 4.496540 6.151304 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186950 6.519528 24 C 4.923101 5.511384 6.978106 5.317739 3.577391 25 C 5.569732 3.464775 4.004741 6.468798 6.134982 26 C 6.153053 6.667065 8.284594 6.581816 4.722000 27 C 5.197014 5.739655 6.963630 5.365306 4.113421 28 C 7.342569 7.790696 9.377595 7.654231 5.969711 29 C 6.558454 7.010451 8.228384 6.631773 5.498997 30 C 7.519751 7.943286 9.356035 7.678958 6.297372 31 C 8.893007 9.264994 10.649480 8.982330 7.707816 32 H 1.094997 2.809819 2.634733 2.155972 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615296 34 H 2.743732 1.088849 2.863495 4.219225 3.066963 35 H 2.162769 4.182370 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728797 39 H 3.738429 3.884112 2.130352 3.602695 4.903387 40 H 5.164053 5.049726 3.426894 5.648161 6.477663 41 H 5.618508 5.708878 3.426470 5.373875 7.003762 42 H 4.965356 2.862823 3.707325 6.236385 5.560430 43 H 4.949912 5.357368 7.149924 5.830900 3.498429 44 H 6.419687 4.447502 4.797087 7.182646 6.979106 45 H 6.339444 6.858992 8.567868 6.881376 4.849455 46 H 4.541330 5.121027 6.101650 4.615284 3.704763 47 H 8.284757 8.705065 10.370766 8.626206 6.868523 48 H 7.023321 7.435413 8.466959 6.967757 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429723 4.095822 6.828490 4.139483 4.715396 22 C 6.643321 7.240930 1.373288 8.005498 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707174 1.467795 9.227316 9.083149 25 C 4.593746 4.088114 7.273511 5.190205 4.735622 26 C 9.101697 9.074449 2.508411 10.468751 10.447214 27 C 8.044987 7.455834 2.477827 9.343364 8.831465 28 C 10.286775 10.054019 3.777594 11.643891 11.437169 29 C 9.360575 8.614045 3.757830 10.638858 9.975593 30 C 10.406326 9.851858 4.267277 11.724807 11.227261 31 C 11.745576 11.060552 5.696125 13.047270 12.423224 32 H 2.754883 3.848762 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599314 5.447253 5.719866 34 H 2.911260 4.165837 4.695164 4.192884 5.161623 35 H 4.560450 3.809863 4.072292 5.582871 4.971206 36 H 3.376468 2.978585 5.339537 4.162205 3.832171 37 H 4.562152 4.610647 4.326323 5.529882 5.567500 38 H 3.982751 2.872306 4.854440 5.031118 4.184334 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335977 4.593888 7.095312 3.970969 5.093080 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474719 4.613424 7.991501 5.950028 5.147260 45 H 9.242327 9.483053 2.740984 10.614337 10.832009 46 H 7.264333 6.481481 2.664157 8.516897 7.845687 47 H 11.229209 11.091934 4.655977 12.595953 12.474306 48 H 9.686983 8.682658 4.627605 10.907029 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711877 8.830621 0.000000 24 C 7.844025 2.536932 9.742248 0.000000 25 C 2.088776 7.646945 5.229351 7.989417 0.000000 26 C 8.942872 3.031957 11.056213 1.403336 9.161433 27 C 7.959609 3.767480 9.665126 1.403399 7.749029 28 C 9.986202 4.413396 12.144654 2.424900 9.992344 29 C 9.112901 4.950854 10.887352 2.425464 8.710092 30 C 10.065852 5.213672 12.071546 2.799734 9.789930 31 C 11.299323 6.618850 13.330885 4.228608 10.873304 32 H 4.795742 4.234698 4.850845 5.688860 5.923267 33 H 3.249444 3.771206 6.102927 4.611381 3.889071 34 H 2.646912 4.481983 5.145510 5.960051 4.132205 35 H 6.301962 4.868511 5.727053 4.860582 6.450385 36 H 5.962355 5.803520 4.328056 6.373978 6.413518 37 H 6.875235 4.699524 5.950568 5.373733 7.496197 38 H 3.673774 5.579369 5.080085 5.528074 3.133726 39 H 4.563258 7.204537 3.375758 7.307360 4.117120 40 H 4.626082 8.524119 2.163803 9.959943 5.920988 41 H 5.528886 9.387546 2.146254 9.745194 5.216007 42 H 1.080780 6.910114 4.801620 8.229456 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478226 5.777498 8.570723 1.081153 45 H 9.127107 2.741347 11.320248 2.164144 9.570434 46 H 7.298295 4.026474 8.742696 2.147549 6.978069 47 H 10.871467 5.079608 13.145593 3.409910 10.937027 48 H 9.411647 5.892244 11.021974 3.410703 8.778606 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716855 4.881192 6.806512 6.119050 6.982110 34 H 7.005532 6.401313 8.222846 7.713007 8.537703 35 H 6.182640 4.658019 7.120295 5.838353 6.975623 36 H 7.659280 6.337881 8.712957 7.571450 8.677664 37 H 6.512126 5.578429 7.609185 6.822837 7.747765 38 H 6.868401 5.147598 7.712169 6.221553 7.433794 39 H 8.701828 6.876634 9.572255 7.940958 9.237191 40 H 11.144831 10.183112 12.369359 11.506590 12.538440 41 H 11.132188 9.361908 12.046642 10.424369 11.727794 42 H 9.263509 8.506348 10.389211 9.717946 10.598543 43 H 2.930088 4.310251 4.261863 5.311692 5.293936 44 H 9.745318 8.179846 10.467801 9.021999 10.139133 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295803 3.306840 0.000000 34 H 9.899883 2.580932 1.778833 0.000000 35 H 8.215277 3.061754 4.278846 4.722919 0.000000 36 H 9.952626 2.503039 4.740267 4.524236 1.775893 37 H 9.054254 2.485513 4.903850 4.855915 1.774415 38 H 8.597646 4.033055 2.560413 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624591 3.483929 40 H 13.887851 4.520673 6.126480 4.665782 6.465088 41 H 12.858141 5.798298 6.571791 6.165771 5.526650 42 H 11.880096 4.722928 3.644498 2.545669 6.708009 43 H 6.628313 5.173743 4.587989 5.247681 5.931137 44 H 11.127825 6.856598 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935893 7.032745 6.641481 46 H 4.599186 5.558213 4.377826 5.886612 3.815831 47 H 2.672599 8.958694 7.704849 9.070991 8.136034 48 H 2.673289 8.038516 6.602151 8.237559 6.064589 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115729 4.659054 2.402311 0.000000 40 H 4.978527 6.192723 6.007488 4.954014 0.000000 41 H 4.495355 6.265496 4.738741 2.502601 4.302423 42 H 6.196403 7.013959 4.498287 5.230501 4.220447 43 H 6.849894 5.676924 6.556535 8.259585 9.368179 44 H 7.089116 8.242353 3.652966 4.475305 6.711766 45 H 7.968180 6.712075 7.407109 9.221825 11.202934 46 H 5.510520 4.979302 4.222172 5.847609 9.407393 47 H 9.698082 8.517416 8.749438 10.635279 13.285137 48 H 7.818994 7.243593 6.302786 7.904251 11.831341 41 42 43 44 45 41 H 0.000000 42 H 5.995962 0.000000 43 H 10.430396 7.574257 0.000000 44 H 5.422330 4.165623 9.274275 0.000000 45 H 11.588945 9.326871 2.285489 10.236648 0.000000 46 H 8.331787 7.908021 4.774919 7.380515 4.298010 47 H 13.104220 11.229853 4.720159 11.421557 2.460727 48 H 10.349789 10.106386 6.331261 8.969614 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865569 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573033411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030065815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2302 1678. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000980 -0.000001990 -0.000001246 2 9 0.000000507 -0.000000813 0.000000601 3 9 -0.000000732 0.000000896 0.000001910 4 8 -0.000000548 0.000000637 0.000000216 5 7 -0.000000015 -0.000000314 0.000001634 6 7 0.000000182 -0.000000514 -0.000001016 7 7 0.000000298 0.000000320 0.000002174 8 7 0.000000561 0.000000065 0.000003134 9 7 -0.000000588 0.000000688 -0.000002455 10 6 -0.000000039 -0.000000064 0.000000668 11 6 0.000000067 0.000000005 -0.000000531 12 6 0.000000430 -0.000000365 0.000000808 13 6 -0.000000141 0.000000355 0.000000638 14 6 -0.000000338 0.000000372 -0.000000978 15 6 0.000000227 -0.000000050 -0.000000778 16 6 0.000000269 -0.000000240 0.000001211 17 6 -0.000000558 0.000001027 0.000001183 18 6 0.000000290 -0.000000796 -0.000001414 19 6 -0.000000035 0.000000046 0.000001299 20 6 -0.000000848 0.000001146 0.000001490 21 6 0.000000712 -0.000000771 0.000002445 22 6 0.000000805 -0.000000886 -0.000001355 23 6 -0.000000089 0.000000784 0.000001593 24 6 0.000000128 -0.000000479 -0.000001692 25 6 -0.000000480 -0.000000101 0.000002934 26 6 0.000000533 -0.000000753 -0.000002107 27 6 -0.000000355 0.000000376 -0.000001424 28 6 0.000000224 -0.000000509 -0.000002375 29 6 -0.000000340 0.000000610 -0.000001491 30 6 -0.000000188 0.000000167 -0.000002079 31 6 -0.000000453 0.000000478 -0.000002262 32 1 0.000000367 -0.000000570 -0.000000504 33 1 0.000000415 -0.000000589 0.000000714 34 1 0.000000631 -0.000001049 0.000000782 35 1 -0.000000600 0.000000872 -0.000001038 36 1 -0.000000526 0.000000726 -0.000000747 37 1 -0.000000272 0.000000297 -0.000001679 38 1 -0.000000374 0.000000720 0.000000986 39 1 -0.000000798 0.000001367 0.000001018 40 1 0.000000332 -0.000000363 0.000001471 41 1 -0.000001088 0.000001744 0.000001679 42 1 0.000000738 -0.000001043 0.000002377 43 1 0.000001136 -0.000001698 -0.000001689 44 1 -0.000000258 0.000000627 0.000003295 45 1 0.000000722 -0.000001333 -0.000002253 46 1 -0.000000463 0.000000646 -0.000001044 47 1 0.000000401 -0.000000825 -0.000002678 48 1 -0.000000831 0.000001143 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000072 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -9.09D-11 DEPred=-2.68D-11 R= 3.40D+00 Trust test= 3.40D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.24396298D-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= 2.08477942D-03 Quartic linear search produced a step of -0.10183. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 -0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 -0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 -0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 -0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 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-0.00000 3.13931 D101 -3.13094 0.00000 0.00000 -0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12004 D105 3.13262 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 0.00000 0.00000 3.12422 D112 -0.01093 -0.00000 -0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 0.00000 -0.00000 0.00000 0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.273548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756850 -1.645132 2.625599 2 9 0 -3.560388 -0.997027 1.758461 3 9 0 -6.956531 -0.901357 -1.468960 4 8 0 -0.770051 0.266354 -1.211772 5 7 0 -2.127429 1.985371 0.758462 6 7 0 1.553469 -1.072884 0.258501 7 7 0 -1.847169 2.694299 -0.356542 8 7 0 -3.715161 3.485881 0.629609 9 7 0 8.604813 0.948061 -1.738074 10 6 0 -1.495740 -0.219733 -0.106947 11 6 0 -0.874988 -1.587777 0.300825 12 6 0 -1.371156 0.792305 1.060054 13 6 0 -2.971507 -0.418690 -0.465823 14 6 0 -0.802823 -2.540042 -0.894133 15 6 0 0.486438 -1.413590 0.912335 16 6 0 -3.933702 -0.792076 0.472926 17 6 0 -3.419114 -0.217990 -1.772635 18 6 0 2.652046 -0.969273 1.079838 19 6 0 -5.274919 -0.960552 0.168000 20 6 0 -4.754754 -0.376483 -2.130788 21 6 0 -3.248300 2.459355 1.322265 22 6 0 2.407039 -1.242426 2.403197 23 6 0 -5.662744 -0.745291 -1.148051 24 6 0 3.938461 -0.572864 0.494674 25 6 0 -2.827877 3.582709 -0.387796 26 6 0 5.135988 -0.650076 1.222217 27 6 0 3.975517 -0.100919 -0.826471 28 6 0 6.337636 -0.258560 0.653775 29 6 0 5.172027 0.291782 -1.406267 30 6 0 6.360807 0.216215 -0.666407 31 6 0 7.597649 0.619444 -1.257431 32 1 0 -1.535682 -2.012693 1.063680 33 1 0 -0.318991 1.059890 1.182475 34 1 0 -1.749381 0.384423 1.996093 35 1 0 -0.130766 -2.138323 -1.653811 36 1 0 -1.793451 -2.675372 -1.336239 37 1 0 -0.427943 -3.516425 -0.576282 38 1 0 -0.979135 1.217341 -1.286357 39 1 0 -2.686990 0.064222 -2.521120 40 1 0 -5.989053 -1.246863 0.931370 41 1 0 -5.092919 -0.218754 -3.149167 42 1 0 -3.672788 2.036688 2.221847 43 1 0 3.089899 -1.218578 3.241060 44 1 0 -2.894454 4.325754 -1.170319 45 1 0 5.135238 -1.030668 2.238710 46 1 0 3.048598 -0.045229 -1.387269 47 1 0 7.260724 -0.322496 1.220879 48 1 0 5.194305 0.658868 -2.427412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450900 0.000000 3 F 8.764409 4.686063 0.000000 4 O 4.550893 4.266661 6.300970 0.000000 5 N 4.998581 3.456598 6.051019 2.946068 0.000000 6 N 2.562269 5.329837 8.685254 3.058432 4.811641 7 N 5.874074 4.586311 6.346007 2.790434 1.350688 8 N 7.092965 4.625443 5.844513 4.736001 2.188384 9 N 9.346486 12.806296 15.673168 9.414340 11.067507 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112083 6.370908 2.395154 3.813846 12 C 3.594502 2.912425 6.360881 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423248 2.826809 14 C 3.952462 4.125689 6.394047 2.824504 4.996500 15 C 1.749860 4.155268 7.831394 2.985433 4.290561 16 C 5.230964 1.354241 3.594490 3.737267 3.325412 17 C 6.230559 3.618770 3.615596 2.750761 3.595789 18 C 2.537308 6.249451 9.941114 4.299884 5.628196 19 C 6.549098 2.338913 2.347543 4.868563 4.351299 20 C 7.389889 4.115561 2.358248 4.139527 4.563875 21 C 5.881048 3.497749 5.730297 4.168011 1.341226 22 C 1.713114 6.007169 10.138361 5.043641 5.803897 23 C 7.500756 3.595982 1.342097 4.996591 4.856929 24 C 3.976588 7.616417 11.075406 5.078025 6.588564 25 C 7.018628 5.110477 6.190441 3.988959 2.087109 26 C 4.704941 8.719799 12.390908 6.453329 7.740664 27 C 4.966004 8.017153 10.980126 4.775329 6.641578 28 C 6.079132 9.986818 13.477910 7.367158 8.758054 29 C 6.285012 9.377185 12.187265 5.945315 7.799766 30 C 6.760640 10.285040 13.388224 7.151858 8.786940 31 C 8.185521 11.670920 14.634949 8.375271 10.025304 32 H 2.798285 2.369331 6.085633 3.310276 4.053127 33 H 3.249182 3.881922 7.411716 2.562338 2.075271 34 H 3.285813 2.290113 6.385470 3.356103 2.058564 35 H 4.398233 4.970761 6.939403 2.527163 5.177893 36 H 4.823028 3.939045 5.460964 3.117144 5.120726 37 H 3.893266 4.648721 7.089282 3.851013 5.910969 38 H 5.148864 4.564779 6.344406 0.976553 2.467739 39 H 6.424223 4.494874 4.502040 2.330215 3.841820 40 H 6.966795 2.577773 2.610933 5.841306 5.038786 41 H 8.342798 5.199921 2.600402 4.761934 5.377905 42 H 5.774124 3.070959 5.747793 4.832153 2.128911 43 H 2.450277 6.817148 11.100256 6.077167 6.606746 44 H 7.961940 6.111728 6.626639 4.581870 3.128245 45 H 4.438190 8.708943 12.648099 6.961361 8.002122 46 H 4.890287 7.381073 10.042023 3.835357 5.959761 47 H 6.784024 10.855434 14.481044 8.411770 9.678713 48 H 7.108610 9.844195 12.288033 6.099623 8.094269 6 7 8 9 10 6 N 0.000000 7 N 5.112170 0.000000 8 N 6.976999 2.255768 0.000000 9 N 7.602104 10.686529 12.799539 0.000000 10 C 3.187333 2.945740 4.381771 10.297838 0.000000 11 C 2.482803 4.439982 5.823803 10.022685 1.556649 12 C 3.560175 2.418866 3.596525 10.362130 1.549720 13 C 4.629041 3.311613 4.122944 11.725946 1.531752 14 C 3.005533 5.364512 6.864054 10.068898 2.546297 15 C 1.296971 4.891884 6.460510 8.860591 2.528490 16 C 5.498534 4.146860 4.286400 12.850329 2.570504 17 C 5.439019 3.599689 4.424599 12.080384 2.544383 18 C 1.375573 5.977281 7.784114 6.859463 4.378858 19 C 6.829912 5.038110 4.734627 14.139409 3.860907 20 C 6.781397 4.586034 4.859876 13.430810 3.839489 21 C 6.055187 2.199263 1.323437 12.334746 3.505942 22 C 2.314529 6.419676 7.936235 7.769218 4.751674 23 C 7.359309 5.197680 4.985576 14.379803 4.327128 24 C 2.448262 6.698690 8.664269 5.391958 5.478795 25 C 6.425608 1.323645 1.353426 11.809784 4.038815 26 C 3.733893 7.902013 9.787756 4.832195 6.777292 27 C 2.826340 6.475936 8.609984 4.833400 5.519645 28 C 4.869047 8.759632 10.727541 3.509554 7.870323 29 C 4.210431 7.492872 9.660702 3.510672 6.812415 30 C 5.062384 8.579498 10.672183 2.592225 7.888496 31 C 6.457100 9.711911 11.821888 1.163351 9.204214 32 H 3.327823 4.926442 5.930671 10.929114 2.141651 33 H 2.984720 2.715731 4.210114 9.390228 2.164435 34 H 4.006468 3.298482 3.917985 11.021389 2.202752 35 H 2.762019 5.289914 7.049366 9.265161 2.817256 36 H 4.038940 5.458577 6.746744 11.018831 2.762237 37 H 3.254804 6.374605 7.828938 10.142587 3.496949 38 H 3.747773 1.949217 4.037702 9.598365 1.929526 39 H 5.196229 3.508277 4.763610 11.353376 2.707017 40 H 7.574474 5.860604 5.259326 14.997484 4.724718 41 H 7.517727 5.178757 5.468243 13.819569 4.711136 42 H 6.390456 3.226984 2.153410 12.946257 3.905670 43 H 3.358199 7.254515 8.675278 7.739533 5.764975 44 H 7.139386 2.102542 2.149113 11.998512 4.873254 45 H 4.092931 8.328549 10.065683 5.636322 7.080226 46 H 2.449499 5.704029 7.892082 5.655193 4.724477 47 H 5.836267 9.723323 11.632857 3.489454 8.857163 48 H 4.844459 7.616682 9.834427 3.491473 7.135348 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887638 3.853119 2.488858 0.000000 16 C 3.165200 3.069466 1.395165 3.837530 4.485198 17 C 3.556420 3.638537 1.395847 3.606753 4.887929 18 C 3.664612 4.392005 5.858034 4.277850 2.217055 19 C 4.446397 4.371228 2.449705 4.860304 5.826879 20 C 4.736301 4.795442 2.440053 4.672050 6.148681 21 C 4.801586 2.524179 3.399562 5.990555 5.395926 22 C 3.912919 4.496546 6.151306 4.781151 2.437350 23 C 5.072635 5.065338 2.795507 5.186949 6.519529 24 C 4.923101 5.511387 6.978108 5.317739 3.577391 25 C 5.569731 3.464774 4.004737 6.468794 6.134984 26 C 6.153055 6.667060 8.284594 6.581823 4.722001 27 C 5.197013 5.739664 6.963633 5.365299 4.113420 28 C 7.342570 7.790691 9.377595 7.654236 5.969712 29 C 6.558452 7.010458 8.228387 6.631767 5.498996 30 C 7.519751 7.943287 9.356036 7.678958 6.297372 31 C 8.893007 9.264993 10.649480 8.982331 7.707816 32 H 1.094997 2.809821 2.634733 2.155971 2.114427 33 H 2.845449 1.092538 3.455275 4.184005 2.615300 34 H 2.743733 1.088849 2.863497 4.219226 3.066964 35 H 2.162769 4.182369 3.526791 1.090940 2.737021 36 H 2.169427 4.236193 2.690362 1.093214 3.441812 37 H 2.165375 4.704509 4.009723 1.093110 2.733860 38 H 3.224698 2.416605 2.705442 3.781911 3.728800 39 H 3.738426 3.884113 2.130352 3.602688 4.903385 40 H 5.164055 5.049726 3.426894 5.648164 6.477665 41 H 5.618506 5.708879 3.426470 5.373870 7.003760 42 H 4.965356 2.862824 3.707324 6.236384 5.560432 43 H 4.949912 5.357374 7.149927 5.830899 3.498429 44 H 6.419685 4.447500 4.797083 7.182642 6.979108 45 H 6.339447 6.858982 8.567866 6.881387 4.849458 46 H 4.541326 5.121043 6.101655 4.615270 3.704761 47 H 8.284760 8.705056 10.370765 8.626214 6.868525 48 H 7.023319 7.435423 8.466962 6.967748 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616028 6.749816 0.000000 19 C 1.385723 2.785943 7.979242 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429717 4.095822 6.828496 4.139478 4.715396 22 C 6.643324 7.240932 1.373288 8.005500 8.520455 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875245 7.707174 1.467795 9.227318 9.083149 25 C 4.593739 4.088112 7.273517 5.190197 4.735619 26 C 9.101697 9.074448 2.508411 10.468752 10.447214 27 C 8.044991 7.455836 2.477827 9.343367 8.831467 28 C 10.286775 10.054018 3.777594 11.643892 11.437168 29 C 9.360578 8.614046 3.757830 10.638860 9.975595 30 C 10.406327 9.851858 4.267278 11.724808 11.227261 31 C 11.745577 11.060551 5.696125 13.047270 12.423223 32 H 2.754886 3.848760 4.315791 3.986369 4.821227 33 H 4.123029 4.469498 3.599320 5.447253 5.719866 34 H 2.911262 4.165839 4.695166 4.192886 5.161626 35 H 4.560451 3.809859 4.072292 5.582871 4.971201 36 H 3.376470 2.978580 5.339537 4.162206 3.832167 37 H 4.562155 4.610644 4.326321 5.529885 5.567496 38 H 3.982750 2.872305 4.854446 5.031117 4.184332 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646831 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335972 4.593888 7.095317 3.970964 5.093081 43 H 7.561445 8.276809 2.219178 8.915182 9.544865 44 H 5.474712 4.613422 7.991507 5.950020 5.147256 45 H 9.242326 9.483052 2.740985 10.614336 10.832009 46 H 7.264339 6.481485 2.664157 8.516902 7.845690 47 H 11.229208 11.091933 4.655977 12.595952 12.474305 48 H 9.686987 8.682661 4.627605 10.907032 10.007183 21 22 23 24 25 21 C 0.000000 22 C 6.845031 0.000000 23 C 4.711874 8.830623 0.000000 24 C 7.844030 2.536932 9.742249 0.000000 25 C 2.088776 7.646954 5.229345 7.989422 0.000000 26 C 8.942867 3.031956 11.056213 1.403336 9.161427 27 C 7.959623 3.767481 9.665128 1.403399 7.749046 28 C 9.986196 4.413396 12.144653 2.424900 9.992339 29 C 9.112913 4.950855 10.887353 2.425464 8.710106 30 C 10.065854 5.213673 12.071547 2.799734 9.789934 31 C 11.299324 6.618851 13.330885 4.228608 10.873306 32 H 4.795742 4.234698 4.850846 5.688860 5.923266 33 H 3.249445 3.771214 6.102927 4.611384 3.889071 34 H 2.646913 4.481986 5.145513 5.960051 4.132204 35 H 6.301959 4.868511 5.727051 4.860583 6.450380 36 H 5.962353 5.803519 4.328054 6.373979 6.413514 37 H 6.875235 4.699521 5.950567 5.373731 7.496194 38 H 3.673774 5.579376 5.080083 5.528079 3.133724 39 H 4.563260 7.204537 3.375758 7.307359 4.117120 40 H 4.626076 8.524122 2.163803 9.959945 5.920979 41 H 5.528887 9.387546 2.146254 9.745194 5.216005 42 H 1.080780 6.910121 4.801619 8.229460 3.148697 43 H 7.575074 1.081149 9.802911 2.946123 8.440440 44 H 3.133947 8.478235 5.777492 8.570729 1.081153 45 H 9.127094 2.741344 11.320248 2.164145 9.570422 46 H 7.298318 4.026476 8.742699 2.147549 6.978097 47 H 10.871456 5.079607 13.145592 3.409910 10.937016 48 H 9.411664 5.892245 11.021975 3.410703 8.778627 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811244 6.131955 8.076766 7.510300 8.385450 33 H 5.716849 4.881203 6.806506 6.119057 6.982109 34 H 7.005525 6.401319 8.222840 7.713011 8.537702 35 H 6.182647 4.658011 7.120302 5.838348 6.975624 36 H 7.659285 6.337876 8.712963 7.571446 8.677665 37 H 6.512134 5.578417 7.609191 6.822828 7.747764 38 H 6.868401 5.147609 7.712168 6.221562 7.433797 39 H 8.701826 6.876635 9.572253 7.940959 9.237190 40 H 11.144832 10.183115 12.369360 11.506593 12.538441 41 H 11.132187 9.361909 12.046641 10.424369 11.727793 42 H 9.263504 8.506361 10.389206 9.717956 10.598545 43 H 2.930086 4.310254 4.261862 5.311694 5.293937 44 H 9.745313 8.179863 10.467796 9.022013 10.139136 45 H 1.085407 3.406570 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295802 3.306843 0.000000 34 H 9.899880 2.580935 1.778833 0.000000 35 H 8.215279 3.061753 4.278845 4.722919 0.000000 36 H 9.952627 2.503038 4.740267 4.524237 1.775893 37 H 9.054253 2.485513 4.903851 4.855917 1.774415 38 H 8.597648 4.033056 2.560413 3.472969 3.480694 39 H 10.376848 4.299986 4.507259 4.624592 3.483921 40 H 13.887851 4.520676 6.126480 4.665784 6.465090 41 H 12.858140 5.798296 6.571791 6.165774 5.526644 42 H 11.880097 4.722929 3.644500 2.545671 6.708007 43 H 6.628315 5.173742 4.587998 5.247684 5.931137 44 H 11.127828 6.856597 4.778548 5.183768 7.046703 45 H 4.583595 6.844432 5.935881 7.032733 6.641493 46 H 4.599186 5.558210 4.377845 5.886624 3.815815 47 H 2.672599 8.958696 7.704839 9.070980 8.136043 48 H 2.673289 8.038513 6.602162 8.237566 6.064579 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818357 0.000000 39 H 3.115723 4.659048 2.402309 0.000000 40 H 4.978530 6.192727 6.007486 4.954014 0.000000 41 H 4.495350 6.265491 4.738739 2.502602 4.302423 42 H 6.196401 7.013959 4.498288 5.230503 4.220440 43 H 6.849893 5.676920 6.556543 8.259585 9.368182 44 H 7.089111 8.242350 3.652964 4.475305 6.711758 45 H 7.968190 6.712090 7.407105 9.221823 11.202934 46 H 5.510508 4.979281 4.222191 5.847612 9.407398 47 H 9.698091 8.517427 8.749435 10.635277 13.285136 48 H 7.818986 7.243578 6.302798 7.904252 11.831345 41 42 43 44 45 41 H 0.000000 42 H 5.995964 0.000000 43 H 10.430397 7.574266 0.000000 44 H 5.422327 4.165623 9.274286 0.000000 45 H 11.588945 9.326859 2.285482 10.236635 0.000000 46 H 8.331788 7.908042 4.774923 7.380544 4.298010 47 H 13.104219 11.229843 4.720156 11.421545 2.460727 48 H 10.349789 10.106401 6.331264 8.969636 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629282 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568511196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025543868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000788 -0.000001126 -0.000001054 2 9 0.000000612 -0.000000857 0.000000700 3 9 -0.000000602 0.000000905 0.000001936 4 8 -0.000000339 0.000000657 0.000000331 5 7 -0.000000001 -0.000000459 0.000001783 6 7 0.000000004 -0.000000002 -0.000001042 7 7 -0.000000275 -0.000000217 0.000001612 8 7 -0.000000141 -0.000000786 0.000002738 9 7 -0.000000634 0.000000652 -0.000002431 10 6 -0.000000063 0.000000074 0.000000505 11 6 0.000000099 -0.000000055 -0.000000535 12 6 0.000000623 -0.000000558 0.000000899 13 6 -0.000000230 0.000000284 0.000000834 14 6 -0.000000367 0.000000396 -0.000001044 15 6 0.000000396 -0.000000776 -0.000000917 16 6 0.000000201 -0.000000155 0.000001011 17 6 -0.000000606 0.000001008 0.000001108 18 6 0.000000333 -0.000000602 -0.000001426 19 6 -0.000000022 0.000000021 0.000001300 20 6 -0.000000749 0.000001204 0.000001460 21 6 0.000000960 -0.000000386 0.000002780 22 6 0.000000800 -0.000001506 -0.000001403 23 6 -0.000000282 0.000000728 0.000001666 24 6 0.000000240 -0.000000286 -0.000001622 25 6 0.000000455 0.000000919 0.000003406 26 6 0.000000431 -0.000000873 -0.000002147 27 6 -0.000000319 0.000000445 -0.000001340 28 6 0.000000131 -0.000000524 -0.000002189 29 6 -0.000000498 0.000000565 -0.000001644 30 6 -0.000000251 0.000000179 -0.000002087 31 6 -0.000000242 0.000000548 -0.000002364 32 1 0.000000290 -0.000000479 -0.000000451 33 1 0.000000457 -0.000000631 0.000000758 34 1 0.000000635 -0.000001045 0.000000776 35 1 -0.000000620 0.000000839 -0.000001024 36 1 -0.000000501 0.000000718 -0.000000758 37 1 -0.000000272 0.000000293 -0.000001665 38 1 -0.000000375 0.000000693 0.000001073 39 1 -0.000000868 0.000001360 0.000001005 40 1 0.000000326 -0.000000363 0.000001458 41 1 -0.000001090 0.000001751 0.000001663 42 1 0.000000815 -0.000001051 0.000002277 43 1 0.000001122 -0.000001771 -0.000001702 44 1 -0.000000317 0.000000666 0.000003235 45 1 0.000000762 -0.000001328 -0.000002304 46 1 -0.000000463 0.000000623 -0.000001077 47 1 0.000000459 -0.000000826 -0.000002640 48 1 -0.000000812 0.000001133 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000067 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= 1.18D-11 DEPred=-1.27D-12 R=-9.28D+00 Trust test=-9.28D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.27743183D-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= 2.08477940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00001 -0.00001 0.00519 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D3 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84976 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76544 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00493 0.00000 0.00000 0.00002 0.00002 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00001 0.00001 -1.01380 D11 1.06477 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12422 -0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.480435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645133 2.625604 2 9 0 -3.560381 -0.997027 1.758465 3 9 0 -6.956540 -0.901353 -1.468938 4 8 0 -0.770052 0.266326 -1.211788 5 7 0 -2.127414 1.985368 0.758433 6 7 0 1.553463 -1.072886 0.258505 7 7 0 -1.847155 2.694281 -0.356580 8 7 0 -3.715123 3.485902 0.629584 9 7 0 8.604799 0.948103 -1.738057 10 6 0 -1.495739 -0.219747 -0.106955 11 6 0 -0.874992 -1.587789 0.300829 12 6 0 -1.371149 0.792300 1.060036 13 6 0 -2.971509 -0.418701 -0.465824 14 6 0 -0.802830 -2.540066 -0.894118 15 6 0 0.486435 -1.413599 0.912338 16 6 0 -3.933701 -0.792079 0.472931 17 6 0 -3.419121 -0.218003 -1.772634 18 6 0 2.652041 -0.969275 1.079841 19 6 0 -5.274920 -0.960549 0.168013 20 6 0 -4.754764 -0.376492 -2.130779 21 6 0 -3.248269 2.459379 1.322246 22 6 0 2.407036 -1.242431 2.403199 23 6 0 -5.662751 -0.745291 -1.148037 24 6 0 3.938454 -0.572859 0.494678 25 6 0 -2.827843 3.582713 -0.387826 26 6 0 5.135990 -0.650132 1.222199 27 6 0 3.975499 -0.100846 -0.826443 28 6 0 6.337636 -0.258606 0.653762 29 6 0 5.172007 0.291864 -1.406236 30 6 0 6.360796 0.216239 -0.666396 31 6 0 7.597637 0.619478 -1.257417 32 1 0 -1.535687 -2.012695 1.063690 33 1 0 -0.318983 1.059879 1.182457 34 1 0 -1.749380 0.384428 1.996077 35 1 0 -0.130771 -2.138358 -1.653800 36 1 0 -1.793458 -2.675397 -1.336224 37 1 0 -0.427953 -3.516448 -0.576258 38 1 0 -0.979128 1.217315 -1.286377 39 1 0 -2.687000 0.064203 -2.521124 40 1 0 -5.989051 -1.246854 0.931388 41 1 0 -5.092934 -0.218764 -3.149158 42 1 0 -3.672755 2.036727 2.221836 43 1 0 3.089898 -1.218578 3.241062 44 1 0 -2.894418 4.325751 -1.170356 45 1 0 5.135247 -1.030783 2.238671 46 1 0 3.048573 -0.045112 -1.387226 47 1 0 7.260731 -0.322589 1.220848 48 1 0 5.194277 0.659002 -2.427362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550897 4.266662 6.300971 0.000000 5 N 4.998582 3.456608 6.051016 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058426 4.811622 7 N 5.874076 4.586319 6.346002 2.790430 1.350688 8 N 7.092964 4.625471 5.844535 4.736007 2.188384 9 N 9.346485 12.806280 15.673168 9.414330 11.067465 10 C 3.817427 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112076 6.370911 2.395154 3.813845 12 C 3.594503 2.912427 6.360878 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826809 14 C 3.952460 4.125683 6.394056 2.824505 4.996500 15 C 1.749860 4.155259 7.831395 2.985434 4.290556 16 C 5.230959 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750762 3.595783 18 C 2.537307 6.249439 9.941112 4.299883 5.628180 19 C 6.549093 2.338913 2.347543 4.868564 4.351301 20 C 7.389890 4.115561 2.358248 4.139528 4.563869 21 C 5.881046 3.497777 5.730315 4.168017 1.341225 22 C 1.713114 6.007160 10.138360 5.043646 5.803894 23 C 7.500753 3.595982 1.342097 4.996592 4.856926 24 C 3.976587 7.616404 11.075405 5.078020 6.588540 25 C 7.018628 5.110500 6.190460 3.988965 2.087109 26 C 4.704941 8.719793 12.390909 6.453334 7.740671 27 C 4.966002 8.017130 10.980122 4.775307 6.641511 28 C 6.079131 9.986810 13.477912 7.367161 8.758051 29 C 6.285009 9.377163 12.187262 5.945295 7.799699 30 C 6.760638 10.285024 13.388224 7.151849 8.786904 31 C 8.185520 11.670904 14.634949 8.375262 10.025265 32 H 2.798283 2.369320 6.085634 3.310277 4.053126 33 H 3.249180 3.881921 7.411714 2.562343 2.075272 34 H 3.285816 2.290110 6.385459 3.356103 2.058563 35 H 4.398231 4.970756 6.939415 2.527164 5.177893 36 H 4.823026 3.939041 5.460977 3.117143 5.120727 37 H 3.893262 4.648711 7.089291 3.851014 5.910969 38 H 5.148865 4.564783 6.344410 0.976553 2.467735 39 H 6.424229 4.494874 4.502041 2.330216 3.841810 40 H 6.966787 2.577772 2.610933 5.841307 5.038790 41 H 8.342801 5.199921 2.600402 4.761935 5.377897 42 H 5.774122 3.070994 5.747814 4.832161 2.128911 43 H 2.450279 6.817139 11.100254 6.077172 6.606744 44 H 7.961941 6.111749 6.626659 4.581875 3.128245 45 H 4.438191 8.708943 12.648100 6.961373 8.002158 46 H 4.890285 7.381043 10.042017 3.835318 5.959660 47 H 6.784024 10.855430 14.481047 8.411778 9.678728 48 H 7.108607 9.844167 12.288029 6.099593 8.094178 6 7 8 9 10 6 N 0.000000 7 N 5.112151 0.000000 8 N 6.976980 2.255768 0.000000 9 N 7.602105 10.686485 12.799478 0.000000 10 C 3.187325 2.945737 4.381779 10.297827 0.000000 11 C 2.482803 4.439979 5.823810 10.022686 1.556649 12 C 3.560159 2.418867 3.596525 10.362101 1.549719 13 C 4.629037 3.311610 4.122961 11.725938 1.531752 14 C 3.005540 5.364509 6.864067 10.068914 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498527 4.146862 4.286425 12.850318 2.570503 17 C 5.439020 3.599679 4.424611 12.080383 2.544383 18 C 1.375573 5.977267 7.784094 6.859462 4.378853 19 C 6.829907 5.038111 4.734654 14.139401 3.860907 20 C 6.781399 4.586024 4.859891 13.430812 3.839489 21 C 6.055169 2.199263 1.323437 12.334692 3.505951 22 C 2.314530 6.419675 7.936226 7.769216 4.751675 23 C 7.359308 5.197675 4.985597 14.379801 4.327127 24 C 2.448262 6.698666 8.664236 5.391958 5.478787 25 C 6.425589 1.323645 1.353425 11.809725 4.038823 26 C 3.733889 7.902023 9.787757 4.832195 6.777294 27 C 2.826346 6.475863 8.609904 4.833400 5.519623 28 C 4.869044 8.759632 10.727530 3.509554 7.870322 29 C 4.210435 7.492799 9.660618 3.510671 6.812395 30 C 5.062384 8.579461 10.672132 2.592225 7.888486 31 C 6.457101 9.711870 11.821831 1.163351 9.204203 32 H 3.327824 4.926439 5.930680 10.929115 2.141651 33 H 2.984699 2.715736 4.210110 9.390196 2.164436 34 H 4.006456 3.298482 3.917984 11.021366 2.202749 35 H 2.762025 5.289911 7.049378 9.265178 2.817257 36 H 4.038946 5.458574 6.746763 11.018846 2.762238 37 H 3.254817 6.374602 7.828949 10.142613 3.496949 38 H 3.747759 1.949211 4.037705 9.598341 1.929526 39 H 5.196233 3.508262 4.763615 11.353378 2.707017 40 H 7.574467 5.860607 5.259355 14.997474 4.724717 41 H 7.517731 5.178745 5.468254 13.819576 4.711137 42 H 6.390440 3.226984 2.153410 12.946204 3.905680 43 H 3.358199 7.254515 8.675267 7.739526 5.764976 44 H 7.139368 2.102542 2.149113 11.998449 4.873261 45 H 4.092922 8.328588 10.065717 5.636324 7.080235 46 H 2.449511 5.703916 7.891969 5.655193 4.724443 47 H 5.836263 9.723342 11.632866 3.489455 8.857167 48 H 4.844465 7.616579 9.834312 3.491472 7.135321 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165197 3.069465 1.395166 3.837530 4.485193 17 C 3.556425 3.638533 1.395847 3.606764 4.887933 18 C 3.664611 4.391993 5.858030 4.277853 2.217054 19 C 4.446396 4.371226 2.449705 4.860308 5.826876 20 C 4.736306 4.795438 2.440053 4.672063 6.148684 21 C 4.801593 2.524179 3.399579 5.990567 5.395923 22 C 3.912919 4.496543 6.151306 4.781150 2.437350 23 C 5.072637 5.065334 2.795507 5.186957 6.519529 24 C 4.923101 5.511368 6.978103 5.317747 3.577390 25 C 5.569737 3.464775 4.004752 6.468805 6.134982 26 C 6.153050 6.667066 8.284595 6.581811 4.721998 27 C 5.197018 5.739613 6.963619 5.365333 4.113423 28 C 7.342567 7.790689 9.377595 7.654231 5.969710 29 C 6.558458 7.010409 8.228374 6.631800 5.498998 30 C 7.519752 7.943261 9.356029 7.678972 6.297372 31 C 8.893008 9.264965 10.649473 8.982346 7.707817 32 H 1.094997 2.809819 2.634732 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184003 2.615292 34 H 2.743730 1.088849 2.863489 4.219224 3.066961 35 H 2.162769 4.182368 3.526797 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733861 38 H 3.224698 2.416603 2.705445 3.781912 3.728797 39 H 3.738431 3.884108 2.130352 3.602702 4.903391 40 H 5.164052 5.049724 3.426894 5.648164 6.477660 41 H 5.618512 5.708874 3.426470 5.373885 7.003766 42 H 4.965366 2.862825 3.707343 6.236400 5.560431 43 H 4.949912 5.357373 7.149927 5.830898 3.498429 44 H 6.419690 4.447502 4.797097 7.182653 6.979106 45 H 6.339437 6.859009 8.567872 6.881356 4.849450 46 H 4.541337 5.120966 6.101633 4.615328 3.704768 47 H 8.284754 8.705067 10.370768 8.626199 6.868521 48 H 7.023327 7.435357 8.466944 6.967795 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429741 4.095833 6.828476 4.139502 4.715408 22 C 6.643319 7.240935 1.373288 8.005496 8.520457 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875237 7.707175 1.467795 9.227312 9.083151 25 C 4.593760 4.088123 7.273498 5.190219 4.735632 26 C 9.101694 9.074453 2.508410 10.468750 10.447218 27 C 8.044974 7.455830 2.477827 9.343355 8.831464 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360562 8.614041 3.757830 10.638849 9.975593 30 C 10.406317 9.851858 4.267277 11.724801 11.227262 31 C 11.745567 11.060551 5.696124 13.047263 12.423225 32 H 2.754881 3.848763 4.315790 3.986366 4.821229 33 H 4.123028 4.469498 3.599302 5.447251 5.719865 34 H 2.911253 4.165830 4.695157 4.192877 5.161616 35 H 4.560453 3.809873 4.072295 5.582877 4.971217 36 H 3.376473 2.978593 5.339539 4.162213 3.832182 37 H 4.562154 4.610655 4.326328 5.529887 5.567509 38 H 3.982754 2.872308 4.854436 5.031121 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154406 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.336000 4.593901 7.095298 3.970992 5.093096 43 H 7.561440 8.276812 2.219177 8.915177 9.544868 44 H 5.474732 4.613433 7.991489 5.950042 5.147270 45 H 9.242328 9.483058 2.740982 10.614337 10.832013 46 H 7.264316 6.481473 2.664158 8.516885 7.845683 47 H 11.229208 11.091939 4.655976 12.595952 12.474311 48 H 9.686966 8.682652 4.627605 10.907017 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711892 8.830622 0.000000 24 C 7.843999 2.536932 9.742247 0.000000 25 C 2.088776 7.646947 5.229363 7.989392 0.000000 26 C 8.942867 3.031958 11.056214 1.403336 9.161430 27 C 7.959550 3.767477 9.665122 1.403399 7.748965 28 C 9.986185 4.413396 12.144654 2.424900 9.992330 29 C 9.112837 4.950851 10.887348 2.425464 8.710021 30 C 10.065808 5.213670 12.071545 2.799734 9.789885 31 C 11.299273 6.618848 13.330883 4.228608 10.873251 32 H 4.795751 4.234697 4.850845 5.688859 5.923273 33 H 3.249439 3.771209 6.102925 4.611360 3.889070 34 H 2.646911 4.481987 5.145501 5.960038 4.132204 35 H 6.301970 4.868510 5.727062 4.860590 6.450391 36 H 5.962371 5.803519 4.328065 6.373985 6.413529 37 H 6.875246 4.699519 5.950575 5.373744 7.496204 38 H 3.673777 5.579375 5.080087 5.528064 3.133728 39 H 4.563265 7.204544 3.375758 7.307363 4.117124 40 H 4.626102 8.524114 2.163803 9.959937 5.921003 41 H 5.528896 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910111 4.801640 8.229430 3.148696 43 H 7.575062 1.081149 9.802910 2.946120 8.440431 44 H 3.133947 8.478229 5.777511 8.570698 1.081153 45 H 9.127125 2.741350 11.320250 2.164144 9.570457 46 H 7.298214 4.026471 8.742689 2.147550 6.977979 47 H 10.871463 5.079609 13.145595 3.409910 10.937027 48 H 9.411562 5.892240 11.021968 3.410703 8.778509 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076762 7.510305 8.385451 33 H 5.716856 4.881141 6.806504 6.118999 6.982079 34 H 7.005535 6.401276 8.222842 7.712970 8.537681 35 H 6.182634 4.658049 7.120295 5.838383 6.975638 36 H 7.659274 6.337906 8.712957 7.571476 8.677677 37 H 6.512118 5.578469 7.609184 6.822878 7.747786 38 H 6.868405 5.147564 7.712167 6.221519 7.433775 39 H 8.701834 6.876632 9.572260 7.940957 9.237193 40 H 11.144828 10.183101 12.369354 11.506579 12.538432 41 H 11.132194 9.361911 12.046648 10.424373 11.727799 42 H 9.263503 8.506292 10.389194 9.717885 10.598501 43 H 2.930090 4.310244 4.261863 5.311684 5.293931 44 H 9.745316 8.179780 10.467787 9.021924 10.139085 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295770 3.306839 0.000000 34 H 9.899858 2.580931 1.778833 0.000000 35 H 8.215295 3.061753 4.278843 4.722917 0.000000 36 H 9.952642 2.503039 4.740266 4.524235 1.775893 37 H 9.054279 2.485513 4.903848 4.855914 1.774415 38 H 8.597624 4.033055 2.560415 3.472966 3.480696 39 H 10.376851 4.299990 4.507260 4.624584 3.483939 40 H 13.887842 4.520671 6.126477 4.665775 6.465092 41 H 12.858146 5.798300 6.571791 6.165763 5.526663 42 H 11.880048 4.722942 3.644493 2.545670 6.708021 43 H 6.628308 5.173742 4.587993 5.247687 5.931136 44 H 11.127770 6.856603 4.778548 5.183768 7.046713 45 H 4.583596 6.844421 5.935914 7.032763 6.641461 46 H 4.599186 5.558220 4.377752 5.886560 3.815883 47 H 2.672600 8.958690 7.704853 9.070995 8.136026 48 H 2.673289 8.038521 6.602086 8.237510 6.064632 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115736 4.659062 2.402310 0.000000 40 H 4.978534 6.192726 6.007490 4.954014 0.000000 41 H 4.495366 6.265507 4.738742 2.502602 4.302424 42 H 6.196423 7.013973 4.498291 5.230510 4.220472 43 H 6.849893 5.676919 6.556542 8.259592 9.368175 44 H 7.089126 8.242360 3.652968 4.475309 6.711782 45 H 7.968161 6.712045 7.407124 9.221832 11.202932 46 H 5.510559 4.979365 4.222116 5.847603 9.407380 47 H 9.698075 8.517405 8.749443 10.635286 13.285134 48 H 7.819031 7.243649 6.302737 7.904246 11.831328 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422338 4.165623 9.274278 0.000000 45 H 11.588950 9.326886 2.285500 10.236672 0.000000 46 H 8.331788 7.907948 4.774911 7.380421 4.298010 47 H 13.104227 11.229848 4.720160 11.421558 2.460728 48 H 10.349791 10.106307 6.331252 8.969510 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572771346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029804388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001036 -0.000001938 -0.000000988 2 9 0.000000603 -0.000000857 0.000000866 3 9 -0.000000354 0.000000935 0.000002004 4 8 -0.000000495 0.000000586 0.000000543 5 7 0.000000501 -0.000000527 0.000001857 6 7 0.000000244 -0.000000496 -0.000001126 7 7 0.000000518 0.000000954 0.000002673 8 7 0.000001178 0.000000429 0.000003863 9 7 -0.000000542 0.000000708 -0.000002460 10 6 0.000000050 0.000000128 0.000000134 11 6 -0.000000030 -0.000000337 -0.000000506 12 6 0.000000225 -0.000000413 0.000000978 13 6 -0.000000129 0.000000231 0.000000960 14 6 -0.000000325 0.000000566 -0.000000999 15 6 0.000000299 0.000000024 -0.000000953 16 6 0.000000053 -0.000000148 0.000000714 17 6 -0.000000619 0.000000974 0.000001092 18 6 0.000000239 -0.000000787 -0.000001498 19 6 0.000000217 0.000000021 0.000001477 20 6 -0.000000625 0.000001238 0.000001467 21 6 -0.000000136 -0.000000751 0.000001911 22 6 0.000000789 -0.000000898 -0.000001450 23 6 -0.000000698 0.000000670 0.000001515 24 6 0.000000110 -0.000000430 -0.000001586 25 6 -0.000001072 -0.000000669 0.000001991 26 6 0.000000392 -0.000000760 -0.000002021 27 6 -0.000000285 0.000000278 -0.000001442 28 6 0.000000369 -0.000000452 -0.000002380 29 6 -0.000000457 0.000000634 -0.000001640 30 6 -0.000000253 0.000000153 -0.000001992 31 6 -0.000000422 0.000000424 -0.000002270 32 1 0.000000327 -0.000000559 -0.000000525 33 1 0.000000480 -0.000000650 0.000000677 34 1 0.000000752 -0.000000983 0.000000894 35 1 -0.000000608 0.000000854 -0.000001046 36 1 -0.000000516 0.000000751 -0.000000729 37 1 -0.000000277 0.000000304 -0.000001635 38 1 -0.000000437 0.000000648 0.000000929 39 1 -0.000000859 0.000001372 0.000000959 40 1 0.000000258 -0.000000357 0.000001412 41 1 -0.000001089 0.000001744 0.000001674 42 1 0.000000877 -0.000001170 0.000002386 43 1 0.000001049 -0.000001760 -0.000001648 44 1 -0.000000222 0.000000657 0.000003325 45 1 0.000000764 -0.000001265 -0.000002299 46 1 -0.000000482 0.000000614 -0.000001022 47 1 0.000000401 -0.000000795 -0.000002672 48 1 -0.000000799 0.000001104 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003863 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000761 RMS 0.000000104 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= 6.50D-11 DEPred=-3.48D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.16697834D-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= 2.08477946D-03 Quartic linear search produced a step of -0.84163. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06460 0.00000 -0.00000 0.00000 -0.00000 2.06460 R23 2.05763 0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 0.00000 -0.00000 0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 0.00000 -0.00000 0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.374233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645133 2.625598 2 9 0 -3.560386 -0.997030 1.758460 3 9 0 -6.956532 -0.901352 -1.468957 4 8 0 -0.770050 0.266354 -1.211773 5 7 0 -2.127427 1.985368 0.758464 6 7 0 1.553467 -1.072880 0.258501 7 7 0 -1.847166 2.694299 -0.356539 8 7 0 -3.715161 3.485876 0.629611 9 7 0 8.604812 0.948060 -1.738075 10 6 0 -1.495739 -0.219733 -0.106949 11 6 0 -0.874989 -1.587778 0.300822 12 6 0 -1.371154 0.792302 1.060054 13 6 0 -2.971507 -0.418689 -0.465824 14 6 0 -0.802823 -2.540043 -0.894136 15 6 0 0.486437 -1.413592 0.912333 16 6 0 -3.933701 -0.792076 0.472925 17 6 0 -3.419115 -0.217987 -1.772635 18 6 0 2.652045 -0.969273 1.079838 19 6 0 -5.274919 -0.960550 0.168001 20 6 0 -4.754755 -0.376478 -2.130787 21 6 0 -3.248299 2.459351 1.322266 22 6 0 2.407038 -1.242432 2.403195 23 6 0 -5.662745 -0.745287 -1.148050 24 6 0 3.938460 -0.572862 0.494675 25 6 0 -2.827872 3.582711 -0.387789 26 6 0 5.135985 -0.650059 1.222223 27 6 0 3.975518 -0.100932 -0.826476 28 6 0 6.337632 -0.258543 0.653781 29 6 0 5.172028 0.291767 -1.406273 30 6 0 6.360806 0.216216 -0.666407 31 6 0 7.597648 0.619444 -1.257431 32 1 0 -1.535683 -2.012694 1.063677 33 1 0 -0.318989 1.059886 1.182474 34 1 0 -1.749378 0.384418 1.996092 35 1 0 -0.130766 -2.138324 -1.653814 36 1 0 -1.793452 -2.675372 -1.336243 37 1 0 -0.427944 -3.516426 -0.576286 38 1 0 -0.979132 1.217342 -1.286355 39 1 0 -2.686992 0.064227 -2.521121 40 1 0 -5.989052 -1.246862 0.931371 41 1 0 -5.092922 -0.218746 -3.149165 42 1 0 -3.672788 2.036681 2.221846 43 1 0 3.089899 -1.218590 3.241059 44 1 0 -2.894449 4.325757 -1.170311 45 1 0 5.135233 -1.030637 2.238721 46 1 0 3.048601 -0.045254 -1.387279 47 1 0 7.260718 -0.322467 1.220889 48 1 0 5.194308 0.658841 -2.427422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550891 4.266661 6.300971 0.000000 5 N 4.998576 3.456597 6.051018 2.946068 0.000000 6 N 2.562269 5.329833 8.685253 3.058429 4.811635 7 N 5.874070 4.586311 6.346007 2.790434 1.350688 8 N 7.092959 4.625441 5.844506 4.736000 2.188384 9 N 9.346487 12.806294 15.673168 9.414338 11.067505 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112081 6.370908 2.395154 3.813845 12 C 3.594497 2.912424 6.360881 2.408141 1.444407 13 C 4.996167 2.372487 4.137592 2.423249 2.826808 14 C 3.952463 4.125688 6.394049 2.824505 4.996499 15 C 1.749860 4.155265 7.831394 2.985432 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325411 17 C 6.230558 3.618770 3.615596 2.750762 3.595788 18 C 2.537308 6.249447 9.941113 4.299883 5.628191 19 C 6.549095 2.338913 2.347543 4.868564 4.351298 20 C 7.389888 4.115561 2.358248 4.139528 4.563874 21 C 5.881042 3.497747 5.730292 4.168010 1.341226 22 C 1.713114 6.007166 10.138360 5.043642 5.803896 23 C 7.500754 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616414 11.075405 5.078023 6.588559 25 C 7.018623 5.110478 6.190443 3.988960 2.087109 26 C 4.704941 8.719793 12.390906 6.453325 7.740652 27 C 4.966005 8.017152 10.980126 4.775330 6.641582 28 C 6.079132 9.986813 13.477909 7.367154 8.758043 29 C 6.285012 9.377184 12.187266 5.945316 7.799770 30 C 6.760640 10.285037 13.388224 7.151856 8.786936 31 C 8.185522 11.670917 14.634949 8.375270 10.025301 32 H 2.798284 2.369328 6.085632 3.310276 4.053124 33 H 3.249178 3.881922 7.411715 2.562337 2.075271 34 H 3.285806 2.290113 6.385470 3.356102 2.058564 35 H 4.398234 4.970760 6.939406 2.527164 5.177893 36 H 4.823028 3.939045 5.460967 3.117145 5.120726 37 H 3.893267 4.648719 7.089284 3.851014 5.910968 38 H 5.148860 4.564779 6.344408 0.976553 2.467738 39 H 6.424223 4.494874 4.502040 2.330217 3.841819 40 H 6.966792 2.577773 2.610933 5.841307 5.038785 41 H 8.342798 5.199921 2.600402 4.761935 5.377904 42 H 5.774118 3.070955 5.747786 4.832151 2.128911 43 H 2.450277 6.817145 11.100255 6.077168 6.606747 44 H 7.961936 6.111729 6.626642 4.581872 3.128245 45 H 4.438191 8.708936 12.648098 6.961355 8.002104 46 H 4.890288 7.381074 10.042025 3.835362 5.959773 47 H 6.784024 10.855427 14.481042 8.411765 9.678698 48 H 7.108611 9.844195 12.288034 6.099625 8.094279 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976992 2.255768 0.000000 9 N 7.602103 10.686526 12.799538 0.000000 10 C 3.187330 2.945739 4.381768 10.297837 0.000000 11 C 2.482803 4.439982 5.823800 10.022684 1.556649 12 C 3.560169 2.418866 3.596524 10.362127 1.549720 13 C 4.629039 3.311613 4.122939 11.725945 1.531752 14 C 3.005535 5.364513 6.864052 10.068897 2.546298 15 C 1.296971 4.891882 6.460506 8.860591 2.528489 16 C 5.498531 4.146860 4.286395 12.850327 2.570504 17 C 5.439019 3.599688 4.424593 12.080384 2.544383 18 C 1.375573 5.977277 7.784109 6.859463 4.378857 19 C 6.829910 5.038110 4.734621 14.139408 3.860907 20 C 6.781397 4.586033 4.859869 13.430810 3.839489 21 C 6.055181 2.199263 1.323437 12.334744 3.505940 22 C 2.314529 6.419676 7.936234 7.769220 4.751674 23 C 7.359308 5.197680 4.985569 14.379803 4.327128 24 C 2.448262 6.698685 8.664264 5.391958 5.478793 25 C 6.425602 1.323645 1.353426 11.809781 4.038816 26 C 3.733895 7.902001 9.787743 4.832195 6.777288 27 C 2.826338 6.475941 8.609989 4.833400 5.519646 28 C 4.869048 8.759621 10.727530 3.509554 7.870319 29 C 4.210430 7.492876 9.660708 3.510672 6.812415 30 C 5.062383 8.579494 10.672180 2.592225 7.888494 31 C 6.457100 9.711908 11.821887 1.163351 9.204212 32 H 3.327824 4.926441 5.930667 10.929114 2.141651 33 H 2.984713 2.715731 4.210115 9.390225 2.164435 34 H 4.006461 3.298482 3.917986 11.021386 2.202751 35 H 2.762021 5.289915 7.049364 9.265160 2.817256 36 H 4.038942 5.458578 6.746742 11.018830 2.762238 37 H 3.254808 6.374605 7.828935 10.142587 3.496949 38 H 3.747767 1.949217 4.037701 9.598362 1.929525 39 H 5.196229 3.508276 4.763604 11.353376 2.707017 40 H 7.574471 5.860604 5.259320 14.997482 4.724718 41 H 7.517727 5.178757 5.468236 13.819571 4.711136 42 H 6.390449 3.226984 2.153410 12.946256 3.905667 43 H 3.358199 7.254517 8.675280 7.739535 5.764975 44 H 7.139381 2.102542 2.149113 11.998509 4.873255 45 H 4.092933 8.328531 10.065664 5.636322 7.080221 46 H 2.449496 5.704043 7.892097 5.655193 4.724480 47 H 5.836268 9.723308 11.632841 3.489454 8.857158 48 H 4.844457 7.616693 9.834440 3.491473 7.135350 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638537 1.395847 3.606755 4.887930 18 C 3.664612 4.392000 5.858033 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736302 4.795442 2.440053 4.672053 6.148681 21 C 4.801584 2.524179 3.399559 5.990553 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072635 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511382 6.978106 5.317740 3.577391 25 C 5.569731 3.464774 4.004738 6.468796 6.134982 26 C 6.153056 6.667050 8.284591 6.581828 4.722002 27 C 5.197011 5.739666 6.963634 5.365295 4.113419 28 C 7.342571 7.790682 9.377592 7.654240 5.969713 29 C 6.558451 7.010459 8.228387 6.631763 5.498995 30 C 7.519750 7.943283 9.356035 7.678958 6.297372 31 C 8.893006 9.264990 10.649479 8.982331 7.707816 32 H 1.094997 2.809819 2.634732 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184004 2.615297 34 H 2.743731 1.088849 2.863497 4.219225 3.066961 35 H 2.162769 4.182369 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416604 2.705444 3.781912 3.728798 39 H 3.738427 3.884113 2.130352 3.602692 4.903387 40 H 5.164054 5.049726 3.426894 5.648164 6.477663 41 H 5.618507 5.708879 3.426470 5.373874 7.003761 42 H 4.965352 2.862824 3.707319 6.236381 5.560428 43 H 4.949911 5.357374 7.149927 5.830897 3.498428 44 H 6.419685 4.447501 4.797084 7.182645 6.979107 45 H 6.339450 6.858968 8.567863 6.881396 4.849460 46 H 4.541324 5.121052 6.101658 4.615261 3.704760 47 H 8.284761 8.705044 10.370761 8.626220 6.868525 48 H 7.023317 7.435428 8.466964 6.967741 6.132943 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429714 4.095819 6.828491 4.139474 4.715391 22 C 6.643323 7.240932 1.373288 8.005499 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707174 1.467795 9.227316 9.083149 25 C 4.593741 4.088113 7.273512 5.190199 4.735620 26 C 9.101693 9.074447 2.508411 10.468749 10.447213 27 C 8.044991 7.455837 2.477828 9.343367 8.831468 28 C 10.286771 10.054017 3.777594 11.643889 11.437167 29 C 9.360578 8.614047 3.757830 10.638860 9.975596 30 C 10.406325 9.851858 4.267278 11.724807 11.227261 31 C 11.745576 11.060551 5.696125 13.047269 12.423224 32 H 2.754884 3.848760 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599314 5.447253 5.719866 34 H 2.911261 4.165839 4.695160 4.192886 5.161626 35 H 4.560451 3.809862 4.072293 5.582873 4.971205 36 H 3.376472 2.978584 5.339537 4.162208 3.832171 37 H 4.562156 4.610646 4.326323 5.529885 5.567499 38 H 3.982751 2.872308 4.854441 5.031118 4.184335 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335966 4.593883 7.095312 3.970957 5.093074 43 H 7.561444 8.276810 2.219178 8.915180 9.544866 44 H 5.474714 4.613424 7.991503 5.950022 5.147258 45 H 9.242322 9.483050 2.740985 10.614333 10.832008 46 H 7.264341 6.481487 2.664157 8.516903 7.845692 47 H 11.229203 11.091931 4.655977 12.595948 12.474303 48 H 9.686988 8.682662 4.627605 10.907033 10.007185 21 22 23 24 25 21 C 0.000000 22 C 6.845030 0.000000 23 C 4.711870 8.830622 0.000000 24 C 7.844025 2.536933 9.742248 0.000000 25 C 2.088776 7.646952 5.229347 7.989417 0.000000 26 C 8.942854 3.031955 11.056212 1.403336 9.161413 27 C 7.959627 3.767483 9.665129 1.403399 7.749051 28 C 9.986185 4.413396 12.144652 2.424900 9.992326 29 C 9.112917 4.950857 10.887354 2.425464 8.710111 30 C 10.065851 5.213674 12.071546 2.799735 9.789929 31 C 11.299321 6.618852 13.330885 4.228608 10.873302 32 H 4.795738 4.234698 4.850845 5.688860 5.923265 33 H 3.249446 3.771213 6.102927 4.611378 3.889070 34 H 2.646913 4.481983 5.145512 5.960046 4.132205 35 H 6.301958 4.868511 5.727053 4.860584 6.450383 36 H 5.962351 5.803518 4.328057 6.373979 6.413517 37 H 6.875232 4.699519 5.950569 5.373733 7.496195 38 H 3.673773 5.579374 5.080085 5.528075 3.133725 39 H 4.563257 7.204539 3.375758 7.307360 4.117121 40 H 4.626072 8.524119 2.163803 9.959943 5.920981 41 H 5.528883 9.387547 2.146254 9.745195 5.216007 42 H 1.080780 6.910120 4.801611 8.229455 3.148697 43 H 7.575075 1.081149 9.802911 2.946124 8.440440 44 H 3.133947 8.478234 5.777494 8.570723 1.081153 45 H 9.127076 2.741342 11.320246 2.164145 9.570401 46 H 7.298330 4.026479 8.742701 2.147549 6.978112 47 H 10.871441 5.079606 13.145590 3.409910 10.936997 48 H 9.411674 5.892247 11.021977 3.410703 8.778639 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811245 6.131953 8.076767 7.510299 8.385450 33 H 5.716837 4.881205 6.806495 6.119059 6.982105 34 H 7.005515 6.401320 8.222830 7.713011 8.537698 35 H 6.182652 4.658007 7.120306 5.838343 6.975624 36 H 7.659290 6.337871 8.712966 7.571442 8.677665 37 H 6.512142 5.578411 7.609198 6.822822 7.747765 38 H 6.868391 5.147610 7.712160 6.221563 7.433793 39 H 8.701826 6.876637 9.572253 7.940961 9.237191 40 H 11.144828 10.183115 12.369356 11.506592 12.538440 41 H 11.132187 9.361911 12.046641 10.424371 11.727794 42 H 9.263492 8.506365 10.389196 9.717960 10.598543 43 H 2.930084 4.310257 4.261862 5.311698 5.293939 44 H 9.745298 8.179869 10.467782 9.022019 10.139132 45 H 1.085407 3.406570 2.133993 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295798 3.306842 0.000000 34 H 9.899877 2.580932 1.778833 0.000000 35 H 8.215278 3.061753 4.278844 4.722918 0.000000 36 H 9.952627 2.503039 4.740267 4.524237 1.775893 37 H 9.054254 2.485513 4.903850 4.855915 1.774415 38 H 8.597644 4.033055 2.560410 3.472968 3.480696 39 H 10.376849 4.299987 4.507260 4.624592 3.483926 40 H 13.887850 4.520674 6.126480 4.665784 6.465090 41 H 12.858141 5.798296 6.571791 6.165774 5.526648 42 H 11.880096 4.722924 3.644502 2.545671 6.708005 43 H 6.628317 5.173741 4.587999 5.247683 5.931136 44 H 11.127824 6.856597 4.778547 5.183768 7.046706 45 H 4.583594 6.844435 5.935864 7.032718 6.641502 46 H 4.599187 5.558207 4.377856 5.886631 3.815804 47 H 2.672600 8.958697 7.704825 9.070968 8.136049 48 H 2.673289 8.038511 6.602169 8.237571 6.064571 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977289 4.818358 0.000000 39 H 3.115726 4.659051 2.402312 0.000000 40 H 4.978531 6.192727 6.007487 4.954014 0.000000 41 H 4.495353 6.265495 4.738742 2.502602 4.302423 42 H 6.196398 7.013955 4.498286 5.230498 4.220434 43 H 6.849891 5.676917 6.556543 8.259588 9.368180 44 H 7.089114 8.242352 3.652965 4.475306 6.711760 45 H 7.968199 6.712105 7.407093 9.221823 11.202929 46 H 5.510499 4.979268 4.222199 5.847615 9.407399 47 H 9.698096 8.517437 8.749424 10.635276 13.285132 48 H 7.818979 7.243568 6.302803 7.904254 11.831345 41 42 43 44 45 41 H 0.000000 42 H 5.995957 0.000000 43 H 10.430398 7.574266 0.000000 44 H 5.422330 4.165623 9.274287 0.000000 45 H 11.588945 9.326841 2.285476 10.236614 0.000000 46 H 8.331791 7.908053 4.774927 7.380560 4.298010 47 H 13.104219 11.229829 4.720154 11.421526 2.460726 48 H 10.349791 10.106411 6.331268 8.969649 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865568 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572735792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029768233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.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 -0.000002 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 720. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000979 -0.000001790 -0.000001219 2 9 0.000000564 -0.000000838 0.000000714 3 9 -0.000000591 0.000000910 0.000001944 4 8 -0.000000522 0.000000627 0.000000316 5 7 0.000000031 -0.000000386 0.000001507 6 7 0.000000136 -0.000000455 -0.000001069 7 7 0.000000141 0.000000377 0.000002231 8 7 0.000000453 0.000000045 0.000003299 9 7 -0.000000604 0.000000675 -0.000002446 10 6 -0.000000014 0.000000033 0.000000524 11 6 0.000000093 -0.000000073 -0.000000533 12 6 0.000000501 -0.000000388 0.000000910 13 6 -0.000000117 0.000000295 0.000000738 14 6 -0.000000342 0.000000432 -0.000000977 15 6 0.000000200 -0.000000252 -0.000000803 16 6 0.000000206 -0.000000212 0.000001049 17 6 -0.000000595 0.000001027 0.000001133 18 6 0.000000435 -0.000000777 -0.000001392 19 6 -0.000000017 0.000000031 0.000001313 20 6 -0.000000777 0.000001181 0.000001483 21 6 0.000000667 -0.000000716 0.000002517 22 6 0.000000755 -0.000000937 -0.000001376 23 6 -0.000000275 0.000000745 0.000001594 24 6 0.000000192 -0.000000389 -0.000001651 25 6 -0.000000224 -0.000000124 0.000002697 26 6 0.000000380 -0.000000859 -0.000002150 27 6 -0.000000354 0.000000410 -0.000001282 28 6 0.000000192 -0.000000562 -0.000002171 29 6 -0.000000560 0.000000611 -0.000001648 30 6 -0.000000278 0.000000154 -0.000002042 31 6 -0.000000182 0.000000553 -0.000002386 32 1 0.000000340 -0.000000540 -0.000000492 33 1 0.000000406 -0.000000620 0.000000751 34 1 0.000000625 -0.000001034 0.000000790 35 1 -0.000000606 0.000000856 -0.000001039 36 1 -0.000000520 0.000000731 -0.000000751 37 1 -0.000000274 0.000000289 -0.000001671 38 1 -0.000000383 0.000000702 0.000000985 39 1 -0.000000836 0.000001371 0.000000999 40 1 0.000000318 -0.000000364 0.000001457 41 1 -0.000001083 0.000001747 0.000001682 42 1 0.000000762 -0.000001088 0.000002362 43 1 0.000001101 -0.000001705 -0.000001696 44 1 -0.000000290 0.000000667 0.000003288 45 1 0.000000765 -0.000001338 -0.000002311 46 1 -0.000000458 0.000000648 -0.000001060 47 1 0.000000460 -0.000000830 -0.000002670 48 1 -0.000000798 0.000001159 -0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000058 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.82D-11 DEPred=-3.37D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.05449184D-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: 0.36822 0.63178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 0.00000 2.50093 R14 2.55760 0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 -0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 0.00000 2.06587 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 0.00000 2.63027 R31 2.04918 0.00000 -0.00000 0.00000 0.00000 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3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 -0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00001 0.00000 0.00001 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00001 -0.00000 0.00000 -3.12003 D105 3.13262 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00546 -0.00000 -0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12422 -0.00000 -0.00000 0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.552821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756850 -1.645138 2.625601 2 9 0 -3.560385 -0.997031 1.758463 3 9 0 -6.956535 -0.901358 -1.468952 4 8 0 -0.770053 0.266342 -1.211779 5 7 0 -2.127424 1.985370 0.758449 6 7 0 1.553467 -1.072888 0.258502 7 7 0 -1.847163 2.694292 -0.356559 8 7 0 -3.715139 3.485897 0.629601 9 7 0 8.604807 0.948079 -1.738067 10 6 0 -1.495740 -0.219739 -0.106950 11 6 0 -0.874990 -1.587782 0.300827 12 6 0 -1.371155 0.792303 1.060046 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802825 -2.540052 -0.894126 15 6 0 0.486437 -1.413594 0.912336 16 6 0 -3.933702 -0.792080 0.472928 17 6 0 -3.419117 -0.217996 -1.772634 18 6 0 2.652044 -0.969274 1.079839 19 6 0 -5.274920 -0.960554 0.168005 20 6 0 -4.754758 -0.376488 -2.130784 21 6 0 -3.248285 2.459370 1.322258 22 6 0 2.407037 -1.242422 2.403199 23 6 0 -5.662747 -0.745293 -1.148046 24 6 0 3.938458 -0.572863 0.494676 25 6 0 -2.827863 3.582710 -0.387811 26 6 0 5.135990 -0.650104 1.222208 27 6 0 3.975509 -0.100884 -0.826457 28 6 0 6.337637 -0.258584 0.653768 29 6 0 5.172018 0.291820 -1.406253 30 6 0 6.360802 0.216225 -0.666403 31 6 0 7.597644 0.619458 -1.257425 32 1 0 -1.535684 -2.012694 1.063684 33 1 0 -0.318989 1.059885 1.182470 34 1 0 -1.749384 0.384426 1.996086 35 1 0 -0.130767 -2.138338 -1.653806 36 1 0 -1.793454 -2.675382 -1.336233 37 1 0 -0.427948 -3.516435 -0.576271 38 1 0 -0.979135 1.217329 -1.286367 39 1 0 -2.686994 0.064215 -2.521121 40 1 0 -5.989052 -1.246863 0.931376 41 1 0 -5.092926 -0.218759 -3.149163 42 1 0 -3.672772 2.036711 2.221845 43 1 0 3.089897 -1.218567 3.241062 44 1 0 -2.894438 4.325752 -1.170338 45 1 0 5.135243 -1.030725 2.238691 46 1 0 3.048586 -0.045172 -1.387248 47 1 0 7.260728 -0.322543 1.220863 48 1 0 5.194292 0.658932 -2.427388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450898 0.000000 3 F 8.764409 4.686063 0.000000 4 O 4.550897 4.266662 6.300970 0.000000 5 N 4.998588 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329833 8.685255 3.058432 4.811637 7 N 5.874080 4.586318 6.346007 2.790432 1.350688 8 N 7.092970 4.625465 5.844534 4.736006 2.188384 9 N 9.346486 12.806291 15.673168 9.414337 11.067490 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813847 12 C 3.594508 2.912427 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826810 14 C 3.952460 4.125685 6.394050 2.824504 4.996500 15 C 1.749860 4.155265 7.831395 2.985434 4.290560 16 C 5.230964 1.354241 3.594490 3.737267 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249446 9.941113 4.299885 5.628191 19 C 6.549098 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139526 4.563872 21 C 5.881054 3.497769 5.730311 4.168015 1.341226 22 C 1.713114 6.007165 10.138360 5.043642 5.803893 23 C 7.500757 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616412 11.075406 5.078024 6.588555 25 C 7.018634 5.110490 6.190450 3.988960 2.087109 26 C 4.704941 8.719798 12.390909 6.453333 7.740670 27 C 4.966003 8.017143 10.980124 4.775320 6.641548 28 C 6.079131 9.986816 13.477912 7.367161 8.758056 29 C 6.285010 9.377176 12.187264 5.945307 7.799737 30 C 6.760639 10.285034 13.388224 7.151856 8.786925 31 C 8.185521 11.670914 14.634950 8.375269 10.025289 32 H 2.798284 2.369326 6.085633 3.310276 4.053128 33 H 3.249185 3.881922 7.411715 2.562342 2.075271 34 H 3.285822 2.290112 6.385463 3.356103 2.058563 35 H 4.398230 4.970759 6.939409 2.527165 5.177894 36 H 4.823026 3.939042 5.460969 3.117142 5.120726 37 H 3.893261 4.648714 7.089284 3.851014 5.910970 38 H 5.148869 4.564782 6.344406 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330214 3.841814 40 H 6.966794 2.577772 2.610933 5.841306 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774130 3.070984 5.747811 4.832158 2.128911 43 H 2.450278 6.817143 11.100254 6.077167 6.606741 44 H 7.961946 6.111741 6.626649 4.581871 3.128245 45 H 4.438190 8.708945 12.648101 6.961368 8.002142 46 H 4.890286 7.381059 10.042020 3.835340 5.959715 47 H 6.784024 10.855434 14.481046 8.411776 9.678724 48 H 7.108609 9.844183 12.288031 6.099610 8.094228 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686510 12.799510 0.000000 10 C 3.187332 2.945739 4.381778 10.297835 0.000000 11 C 2.482803 4.439982 5.823810 10.022686 1.556649 12 C 3.560173 2.418867 3.596525 10.362120 1.549720 13 C 4.629041 3.311614 4.122959 11.725943 1.531752 14 C 3.005535 5.364511 6.864065 10.068905 2.546298 15 C 1.296971 4.891882 6.460511 8.860591 2.528490 16 C 5.498532 4.146865 4.286421 12.850325 2.570504 17 C 5.439021 3.599686 4.424612 12.080384 2.544383 18 C 1.375573 5.977275 7.784105 6.859463 4.378857 19 C 6.829911 5.038114 4.734651 14.139406 3.860907 20 C 6.781399 4.586031 4.859893 13.430811 3.839489 21 C 6.055184 2.199263 1.323437 12.334723 3.505948 22 C 2.314529 6.419672 7.936227 7.769217 4.751673 23 C 7.359310 5.197681 4.985597 14.379803 4.327128 24 C 2.448262 6.698680 8.664254 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809760 4.038818 26 C 3.733891 7.902020 9.787757 4.832195 6.777294 27 C 2.826343 6.475903 8.609946 4.833401 5.519636 28 C 4.869046 8.759634 10.727537 3.509554 7.870324 29 C 4.210433 7.492838 9.660662 3.510672 6.812406 30 C 5.062384 8.579482 10.672159 2.592225 7.888492 31 C 6.457100 9.711893 11.821862 1.163351 9.204210 32 H 3.327824 4.926442 5.930680 10.929115 2.141651 33 H 2.984716 2.715734 4.210111 9.390217 2.164436 34 H 4.006468 3.298482 3.917984 11.021383 2.202750 35 H 2.762019 5.289913 7.049376 9.265167 2.817257 36 H 4.038941 5.458575 6.746758 11.018837 2.762237 37 H 3.254808 6.374604 7.828947 10.142599 3.496949 38 H 3.747771 1.949214 4.037704 9.598358 1.929526 39 H 5.196232 3.508270 4.763617 11.353377 2.707016 40 H 7.574472 5.860609 5.259351 14.997481 4.724718 41 H 7.517730 5.178753 5.468257 13.819572 4.711136 42 H 6.390453 3.226984 2.153410 12.946234 3.905678 43 H 3.358199 7.254509 8.675266 7.739530 5.764973 44 H 7.139381 2.102542 2.149113 11.998485 4.873257 45 H 4.092926 8.328569 10.065700 5.636323 7.080231 46 H 2.449505 5.703976 7.892029 5.655194 4.724462 47 H 5.836265 9.723335 11.632862 3.489454 8.857167 48 H 4.844462 7.616634 9.834373 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485196 17 C 3.556422 3.638534 1.395847 3.606758 4.887931 18 C 3.664612 4.392002 5.858033 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860305 5.826878 20 C 4.736303 4.795440 2.440053 4.672056 6.148683 21 C 4.801592 2.524179 3.399574 5.990564 5.395927 22 C 3.912919 4.496543 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511381 6.978106 5.317742 3.577391 25 C 5.569733 3.464774 4.004744 6.468798 6.134984 26 C 6.153053 6.667066 8.284596 6.581816 4.722000 27 C 5.197015 5.739642 6.963627 5.365314 4.113421 28 C 7.342569 7.790693 9.377596 7.654233 5.969711 29 C 6.558455 7.010437 8.228381 6.631782 5.498997 30 C 7.519751 7.943278 9.356034 7.678964 6.297372 31 C 8.893008 9.264983 10.649478 8.982337 7.707817 32 H 1.094997 2.809821 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743733 1.088849 2.863492 4.219226 3.066966 35 H 2.162769 4.182370 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704509 4.009724 1.093110 2.733860 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738428 3.884110 2.130352 3.602695 4.903388 40 H 5.164054 5.049726 3.426894 5.648163 6.477663 41 H 5.618509 5.708876 3.426470 5.373877 7.003763 42 H 4.965364 2.862825 3.707338 6.236396 5.560435 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797089 7.182646 6.979107 45 H 6.339442 6.858998 8.567870 6.881371 4.849454 46 H 4.541331 5.121009 6.101645 4.615297 3.704764 47 H 8.284757 8.705065 10.370768 8.626206 6.868523 48 H 7.023323 7.435394 8.466954 6.967770 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429735 4.095831 6.828488 4.139496 4.715406 22 C 6.643321 7.240932 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875242 7.707175 1.467795 9.227316 9.083150 25 C 4.593750 4.088115 7.273510 5.190209 4.735624 26 C 9.101697 9.074450 2.508411 10.468752 10.447216 27 C 8.044984 7.455833 2.477827 9.343362 8.831465 28 C 10.286774 10.054020 3.777594 11.643891 11.437170 29 C 9.360571 8.614044 3.757830 10.638855 9.975594 30 C 10.406323 9.851859 4.267278 11.724806 11.227262 31 C 11.745574 11.060552 5.696125 13.047268 12.423225 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599314 5.447252 5.719866 34 H 2.911257 4.165833 4.695166 4.192881 5.161620 35 H 4.560452 3.809866 4.072292 5.582874 4.971209 36 H 3.376470 2.978585 5.339537 4.162208 3.832173 37 H 4.562153 4.610648 4.326324 5.529884 5.567501 38 H 3.982751 2.872304 4.854444 5.031118 4.184331 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335994 4.593899 7.095310 3.970986 5.093094 43 H 7.561442 8.276808 2.219177 8.915179 9.544865 44 H 5.474723 4.613425 7.991500 5.950032 5.147262 45 H 9.242329 9.483055 2.740984 10.614338 10.832011 46 H 7.264328 6.481479 2.664157 8.516894 7.845686 47 H 11.229209 11.091936 4.655977 12.595954 12.474308 48 H 9.686978 8.682657 4.627605 10.907025 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711888 8.830622 0.000000 24 C 7.844017 2.536932 9.742249 0.000000 25 C 2.088776 7.646948 5.229353 7.989410 0.000000 26 C 8.942869 3.031957 11.056215 1.403336 9.161432 27 C 7.959590 3.767478 9.665125 1.403399 7.749009 28 C 9.986193 4.413396 12.144655 2.424900 9.992338 29 C 9.112878 4.950853 10.887351 2.425464 8.710068 30 C 10.065835 5.213671 12.071546 2.799734 9.789914 31 C 11.299302 6.618850 13.330885 4.228608 10.873284 32 H 4.795750 4.234698 4.850846 5.688860 5.923269 33 H 3.249442 3.771209 6.102927 4.611376 3.889072 34 H 2.646912 4.481987 5.145506 5.960049 4.132204 35 H 6.301967 4.868511 5.727056 4.860585 6.450385 36 H 5.962364 5.803520 4.328058 6.373981 6.413519 37 H 6.875243 4.699523 5.950569 5.373737 7.496197 38 H 3.673776 5.579375 5.080083 5.528076 3.133724 39 H 4.563264 7.204539 3.375758 7.307361 4.117118 40 H 4.626095 8.524118 2.163803 9.959942 5.920993 41 H 5.528895 9.387547 2.146254 9.745196 5.216008 42 H 1.080780 6.910114 4.801636 8.229448 3.148696 43 H 7.575063 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478229 5.777502 8.570716 1.081153 45 H 9.127111 2.741348 11.320250 2.164144 9.570442 46 H 7.298270 4.026473 8.742695 2.147549 6.978041 47 H 10.871462 5.079608 13.145595 3.409910 10.937025 48 H 9.411617 5.892242 11.021972 3.410703 8.778572 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510303 8.385450 33 H 5.716856 4.881177 6.806509 6.119033 6.982099 34 H 7.005535 6.401302 8.222846 7.712995 8.537697 35 H 6.182639 4.658028 7.120297 5.838363 6.975629 36 H 7.659279 6.337889 8.712959 7.571459 8.677670 37 H 6.512126 5.578442 7.609187 6.822851 7.747774 38 H 6.868406 5.147591 7.712172 6.221545 7.433790 39 H 8.701830 6.876633 9.572256 7.940958 9.237192 40 H 11.144831 10.183109 12.369359 11.506587 12.538438 41 H 11.132190 9.361910 12.046644 10.424370 11.727796 42 H 9.263506 8.506330 10.389203 9.717924 10.598526 43 H 2.930089 4.310248 4.261863 5.311689 5.293934 44 H 9.745317 8.179824 10.467794 9.021972 10.139114 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295791 3.306841 0.000000 34 H 9.899875 2.580935 1.778833 0.000000 35 H 8.215284 3.061753 4.278845 4.722919 0.000000 36 H 9.952633 2.503039 4.740266 4.524236 1.775893 37 H 9.054265 2.485512 4.903850 4.855917 1.774415 38 H 8.597641 4.033056 2.560417 3.472968 3.480696 39 H 10.376850 4.299988 4.507260 4.624587 3.483931 40 H 13.887848 4.520674 6.126479 4.665779 6.465091 41 H 12.858143 5.798298 6.571791 6.165767 5.526653 42 H 11.880076 4.722940 3.644495 2.545670 6.708018 43 H 6.628312 5.173743 4.587990 5.247685 5.931137 44 H 11.127803 6.856600 4.778549 5.183767 7.046707 45 H 4.583595 6.844427 5.935900 7.032753 6.641476 46 H 4.599187 5.558214 4.377804 5.886597 3.815846 47 H 2.672600 8.958694 7.704849 9.070993 8.136033 48 H 2.673289 8.038517 6.602130 8.237543 6.064603 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115728 4.659054 2.402306 0.000000 40 H 4.978530 6.192724 6.007487 4.954014 0.000000 41 H 4.495356 6.265498 4.738738 2.502602 4.302423 42 H 6.196416 7.013969 4.498290 5.230509 4.220465 43 H 6.849895 5.676924 6.556540 8.259586 9.368178 44 H 7.089115 8.242353 3.652963 4.475304 6.711772 45 H 7.968175 6.712068 7.407118 9.221828 11.202934 46 H 5.510531 4.979321 4.222158 5.847608 9.407390 47 H 9.698082 8.517416 8.749443 10.635282 13.285137 48 H 7.819006 7.243612 6.302772 7.904249 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422331 4.165623 9.274276 0.000000 45 H 11.588947 9.326874 2.285493 10.236655 0.000000 46 H 8.331788 7.907999 4.774916 7.380486 4.298010 47 H 13.104223 11.229847 4.720159 11.421554 2.460728 48 H 10.349790 10.106358 6.331257 8.969577 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629283 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0565620796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0022654004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1631 978. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000622 -0.000000471 -0.000000998 2 9 0.000000606 -0.000000851 0.000000678 3 9 -0.000000546 0.000000907 0.000001945 4 8 -0.000000299 0.000000616 0.000000433 5 7 0.000000443 -0.000000300 0.000002007 6 7 -0.000000132 0.000000307 -0.000000983 7 7 -0.000000740 -0.000000569 0.000001352 8 7 -0.000000484 -0.000001152 0.000002368 9 7 -0.000000602 0.000000679 -0.000002441 10 6 -0.000000040 0.000000087 0.000000466 11 6 0.000000150 -0.000000176 -0.000000473 12 6 0.000000486 -0.000000653 0.000000946 13 6 -0.000000217 0.000000292 0.000000885 14 6 -0.000000407 0.000000456 -0.000001045 15 6 0.000000447 -0.000001298 -0.000001010 16 6 0.000000175 -0.000000143 0.000001049 17 6 -0.000000613 0.000000993 0.000001053 18 6 0.000000331 -0.000000366 -0.000001346 19 6 0.000000015 0.000000013 0.000001313 20 6 -0.000000770 0.000001222 0.000001453 21 6 0.000000916 -0.000000319 0.000002769 22 6 0.000000932 -0.000002060 -0.000001545 23 6 -0.000000352 0.000000717 0.000001648 24 6 0.000000184 -0.000000234 -0.000001626 25 6 0.000000962 0.000001460 0.000003772 26 6 0.000000473 -0.000000799 -0.000002101 27 6 -0.000000227 0.000000366 -0.000001454 28 6 0.000000195 -0.000000473 -0.000002335 29 6 -0.000000437 0.000000557 -0.000001607 30 6 -0.000000218 0.000000198 -0.000002065 31 6 -0.000000451 0.000000444 -0.000002261 32 1 0.000000325 -0.000000470 -0.000000474 33 1 0.000000434 -0.000000614 0.000000689 34 1 0.000000718 -0.000001043 0.000000811 35 1 -0.000000606 0.000000849 -0.000001060 36 1 -0.000000510 0.000000708 -0.000000769 37 1 -0.000000271 0.000000299 -0.000001665 38 1 -0.000000375 0.000000719 0.000001048 39 1 -0.000000884 0.000001344 0.000000983 40 1 0.000000314 -0.000000359 0.000001453 41 1 -0.000001082 0.000001751 0.000001661 42 1 0.000000847 -0.000001058 0.000002337 43 1 0.000001146 -0.000001848 -0.000001686 44 1 -0.000000344 0.000000655 0.000003236 45 1 0.000000759 -0.000001322 -0.000002277 46 1 -0.000000470 0.000000636 -0.000001072 47 1 0.000000422 -0.000000822 -0.000002633 48 1 -0.000000826 0.000001123 -0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003772 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000837 RMS 0.000000118 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= 5.91D-12 DEPred=-4.55D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.49385735D-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= 2.08477943D-03 Quartic linear search produced a step of -0.56733. Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 -0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 -0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 -0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 -0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 -0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 0.00000 -0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 0.00000 -0.00000 0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 0.00000 1.88287 A24 1.89837 0.00000 -0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 -0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 -0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 -0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 -0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20714 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 -0.00000 0.00000 1.92720 A55 2.14113 -0.00000 -0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 -0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 -0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 -0.00000 0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 -0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 -0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A76 2.10199 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-3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.271529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645140 2.625601 2 9 0 -3.560382 -0.997026 1.758465 3 9 0 -6.956540 -0.901351 -1.468940 4 8 0 -0.770052 0.266330 -1.211786 5 7 0 -2.127415 1.985369 0.758438 6 7 0 1.553464 -1.072886 0.258504 7 7 0 -1.847155 2.694285 -0.356573 8 7 0 -3.715128 3.485899 0.629588 9 7 0 8.604800 0.948099 -1.738059 10 6 0 -1.495739 -0.219745 -0.106955 11 6 0 -0.874992 -1.587787 0.300827 12 6 0 -1.371149 0.792301 1.060038 13 6 0 -2.971509 -0.418699 -0.465824 14 6 0 -0.802829 -2.540062 -0.894122 15 6 0 0.486435 -1.413599 0.912337 16 6 0 -3.933701 -0.792077 0.472931 17 6 0 -3.419120 -0.218001 -1.772634 18 6 0 2.652041 -0.969277 1.079840 19 6 0 -5.274920 -0.960548 0.168013 20 6 0 -4.754763 -0.376489 -2.130780 21 6 0 -3.248273 2.459374 1.322249 22 6 0 2.407037 -1.242435 2.403198 23 6 0 -5.662750 -0.745289 -1.148038 24 6 0 3.938455 -0.572860 0.494678 25 6 0 -2.827847 3.582713 -0.387821 26 6 0 5.135988 -0.650116 1.222205 27 6 0 3.975502 -0.100864 -0.826449 28 6 0 6.337635 -0.258591 0.653767 29 6 0 5.172011 0.291845 -1.406243 30 6 0 6.360797 0.216237 -0.666397 31 6 0 7.597638 0.619475 -1.257418 32 1 0 -1.535687 -2.012695 1.063687 33 1 0 -0.318982 1.059880 1.182459 34 1 0 -1.749378 0.384426 1.996079 35 1 0 -0.130770 -2.138352 -1.653803 36 1 0 -1.793458 -2.675392 -1.336228 37 1 0 -0.427953 -3.516445 -0.576264 38 1 0 -0.979129 1.217319 -1.286375 39 1 0 -2.686999 0.064206 -2.521123 40 1 0 -5.989051 -1.246853 0.931387 41 1 0 -5.092933 -0.218761 -3.149158 42 1 0 -3.672760 2.036719 2.221837 43 1 0 3.089898 -1.218586 3.241060 44 1 0 -2.894422 4.325752 -1.170349 45 1 0 5.135244 -1.030752 2.238682 46 1 0 3.048578 -0.045142 -1.387237 47 1 0 7.260728 -0.322561 1.220857 48 1 0 5.194283 0.658971 -2.427373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550899 4.266662 6.300971 0.000000 5 N 4.998586 3.456606 6.051017 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811624 7 N 5.874079 4.586318 6.346004 2.790431 1.350688 8 N 7.092967 4.625465 5.844530 4.736006 2.188384 9 N 9.346485 12.806282 15.673168 9.414331 11.067469 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813845 12 C 3.594506 2.912427 6.360878 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952459 4.125685 6.394055 2.824504 4.996500 15 C 1.749860 4.155261 7.831395 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230562 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249440 9.941113 4.299884 5.628182 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389891 4.115561 2.358248 4.139527 4.563870 21 C 5.881050 3.497770 5.730310 4.168016 1.341225 22 C 1.713114 6.007161 10.138360 5.043648 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616405 11.075405 5.078021 6.588542 25 C 7.018631 5.110495 6.190457 3.988964 2.087109 26 C 4.704941 8.719792 12.390908 6.453333 7.740665 27 C 4.966002 8.017134 10.980123 4.775312 6.641523 28 C 6.079131 9.986810 13.477911 7.367160 8.758047 29 C 6.285010 9.377166 12.187263 5.945299 7.799711 30 C 6.760638 10.285026 13.388224 7.151851 8.786907 31 C 8.185520 11.670906 14.634949 8.375264 10.025268 32 H 2.798283 2.369323 6.085633 3.310276 4.053126 33 H 3.249185 3.881922 7.411714 2.562342 2.075271 34 H 3.285818 2.290110 6.385461 3.356103 2.058564 35 H 4.398230 4.970758 6.939414 2.527164 5.177893 36 H 4.823025 3.939044 5.460975 3.117142 5.120727 37 H 3.893260 4.648714 7.089290 3.851014 5.910969 38 H 5.148868 4.564783 6.344410 0.976553 2.467736 39 H 6.424229 4.494874 4.502041 2.330215 3.841813 40 H 6.966788 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600402 4.761934 5.377899 42 H 5.774126 3.070985 5.747808 4.832159 2.128911 43 H 2.450279 6.817140 11.100255 6.077174 6.606746 44 H 7.961944 6.111745 6.626656 4.581874 3.128245 45 H 4.438191 8.708941 12.648100 6.961371 8.002145 46 H 4.890285 7.381048 10.042019 3.835327 5.959681 47 H 6.784024 10.855429 14.481046 8.411776 9.678719 48 H 7.108608 9.844172 12.288030 6.099599 8.094195 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602104 10.686489 12.799485 0.000000 10 C 3.187326 2.945738 4.381777 10.297828 0.000000 11 C 2.482803 4.439980 5.823808 10.022686 1.556649 12 C 3.560160 2.418866 3.596525 10.362103 1.549720 13 C 4.629037 3.311612 4.122957 11.725939 1.531752 14 C 3.005540 5.364510 6.864065 10.068912 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498528 4.146863 4.286419 12.850319 2.570504 17 C 5.439020 3.599682 4.424608 12.080383 2.544383 18 C 1.375573 5.977268 7.784096 6.859463 4.378854 19 C 6.829907 5.038112 4.734648 14.139402 3.860907 20 C 6.781399 4.586028 4.859888 13.430812 3.839489 21 C 6.055170 2.199263 1.323437 12.334698 3.505948 22 C 2.314530 6.419677 7.936229 7.769217 4.751676 23 C 7.359308 5.197678 4.985593 14.379801 4.327127 24 C 2.448262 6.698668 8.664240 5.391958 5.478788 25 C 6.425591 1.323645 1.353425 11.809731 4.038821 26 C 3.733890 7.902016 9.787751 4.832195 6.777293 27 C 2.826344 6.475876 8.609918 4.833400 5.519627 28 C 4.869045 8.759626 10.727526 3.509554 7.870321 29 C 4.210434 7.492811 9.660632 3.510672 6.812398 30 C 5.062384 8.579463 10.672138 2.592225 7.888486 31 C 6.457101 9.711873 11.821838 1.163351 9.204204 32 H 3.327824 4.926440 5.930678 10.929115 2.141651 33 H 2.984700 2.715734 4.210111 9.390198 2.164436 34 H 4.006456 3.298482 3.917984 11.021367 2.202750 35 H 2.762025 5.289912 7.049375 9.265176 2.817257 36 H 4.038945 5.458575 6.746759 11.018844 2.762238 37 H 3.254816 6.374603 7.828947 10.142610 3.496949 38 H 3.747761 1.949213 4.037705 9.598343 1.929526 39 H 5.196232 3.508266 4.763613 11.353378 2.707017 40 H 7.574468 5.860607 5.259349 14.997475 4.724718 41 H 7.517731 5.178749 5.468251 13.819575 4.711136 42 H 6.390441 3.226984 2.153410 12.946210 3.905678 43 H 3.358199 7.254518 8.675272 7.739528 5.764977 44 H 7.139370 2.102542 2.149113 11.998456 4.873260 45 H 4.092924 8.328574 10.065704 5.636323 7.080232 46 H 2.449507 5.703940 7.891992 5.655193 4.724450 47 H 5.836264 9.723332 11.632857 3.489455 8.857165 48 H 4.844464 7.616598 9.834334 3.491472 7.135326 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556424 3.638534 1.395847 3.606762 4.887933 18 C 3.664612 4.391994 5.858031 4.277853 2.217055 19 C 4.446397 4.371226 2.449705 4.860308 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801592 2.524179 3.399574 5.990564 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186956 6.519529 24 C 4.923101 5.511369 6.978103 5.317746 3.577391 25 C 5.569735 3.464775 4.004749 6.468803 6.134982 26 C 6.153052 6.667061 8.284594 6.581815 4.721999 27 C 5.197017 5.739621 6.963621 5.365326 4.113422 28 C 7.342568 7.790685 9.377594 7.654234 5.969710 29 C 6.558456 7.010416 8.228376 6.631793 5.498998 30 C 7.519752 7.943263 9.356030 7.678970 6.297372 31 C 8.893008 9.264967 10.649474 8.982344 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743730 1.088849 2.863491 4.219224 3.066961 35 H 2.162769 4.182368 3.526797 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781912 3.728798 39 H 3.738430 3.884109 2.130352 3.602699 4.903390 40 H 5.164053 5.049725 3.426894 5.648165 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003765 42 H 4.965363 2.862825 3.707337 6.236396 5.560431 43 H 4.949912 5.357375 7.149928 5.830897 3.498429 44 H 6.419689 4.447501 4.797094 7.182651 6.979107 45 H 6.339440 6.858999 8.567870 6.881366 4.849452 46 H 4.541334 5.120982 6.101638 4.615314 3.704766 47 H 8.284756 8.705060 10.370766 8.626204 6.868522 48 H 7.023325 7.435369 8.466947 6.967785 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095830 6.828478 4.139496 4.715405 22 C 6.643320 7.240935 1.373288 8.005497 8.520457 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875237 7.707175 1.467795 9.227312 9.083151 25 C 4.593756 4.088121 7.273501 5.190216 4.735630 26 C 9.101694 9.074452 2.508411 10.468749 10.447217 27 C 8.044977 7.455832 2.477827 9.343357 8.831465 28 C 10.286770 10.054021 3.777593 11.643888 11.437171 29 C 9.360564 8.614042 3.757830 10.638850 9.975594 30 C 10.406318 9.851858 4.267277 11.724802 11.227262 31 C 11.745568 11.060551 5.696125 13.047264 12.423225 32 H 2.754881 3.848761 4.315791 3.986366 4.821228 33 H 4.123028 4.469498 3.599304 5.447252 5.719865 34 H 2.911255 4.165832 4.695157 4.192879 5.161618 35 H 4.560453 3.809871 4.072295 5.582877 4.971215 36 H 3.376474 2.978591 5.339539 4.162213 3.832179 37 H 4.562155 4.610653 4.326327 5.529887 5.567507 38 H 3.982754 2.872307 4.854438 5.031120 4.184335 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335993 4.593897 7.095300 3.970985 5.093091 43 H 7.561441 8.276813 2.219177 8.915178 9.544868 44 H 5.474728 4.613431 7.991492 5.950038 5.147269 45 H 9.242327 9.483057 2.740983 10.614336 10.832013 46 H 7.264321 6.481476 2.664158 8.516889 7.845685 47 H 11.229206 11.091938 4.655977 12.595951 12.474310 48 H 9.686970 8.682654 4.627605 10.907020 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711887 8.830622 0.000000 24 C 7.844003 2.536932 9.742247 0.000000 25 C 2.088776 7.646950 5.229360 7.989395 0.000000 26 C 8.942862 3.031957 11.056214 1.403336 9.161424 27 C 7.959563 3.767478 9.665123 1.403399 7.748980 28 C 9.986182 4.413396 12.144654 2.424900 9.992326 29 C 9.112849 4.950852 10.887349 2.425464 8.710035 30 C 10.065814 5.213671 12.071545 2.799734 9.789890 31 C 11.299279 6.618849 13.330883 4.228608 10.873257 32 H 4.795749 4.234697 4.850845 5.688859 5.923271 33 H 3.249441 3.771212 6.102926 4.611362 3.889070 34 H 2.646912 4.481987 5.145504 5.960037 4.132204 35 H 6.301968 4.868510 5.727061 4.860590 6.450389 36 H 5.962367 5.803518 4.328064 6.373984 6.413526 37 H 6.875243 4.699518 5.950574 5.373743 7.496202 38 H 3.673777 5.579378 5.080086 5.528066 3.133727 39 H 4.563263 7.204544 3.375758 7.307362 4.117124 40 H 4.626096 8.524115 2.163803 9.959938 5.920999 41 H 5.528893 9.387551 2.146254 9.745198 5.216014 42 H 1.080780 6.910114 4.801633 8.229434 3.148696 43 H 7.575067 1.081149 9.802910 2.946121 8.440436 44 H 3.133947 8.478232 5.777508 8.570701 1.081153 45 H 9.127113 2.741349 11.320249 2.164144 9.570444 46 H 7.298236 4.026473 8.742692 2.147550 6.978003 47 H 10.871455 5.079608 13.145594 3.409910 10.937017 48 H 9.411581 5.892241 11.021969 3.410703 8.778531 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131958 8.076763 7.510304 8.385451 33 H 5.716850 4.881151 6.806499 6.119008 6.982081 34 H 7.005529 6.401283 8.222837 7.712975 8.537682 35 H 6.182639 4.658041 7.120298 5.838376 6.975637 36 H 7.659278 6.337899 8.712960 7.571470 8.677676 37 H 6.512125 5.578459 7.609189 6.822868 7.747784 38 H 6.868402 5.147572 7.712165 6.221526 7.433778 39 H 8.701833 6.876633 9.572259 7.940958 9.237193 40 H 11.144827 10.183103 12.369354 11.506581 12.538433 41 H 11.132193 9.361912 12.046647 10.424373 11.727798 42 H 9.263498 8.506305 10.389191 9.717897 10.598506 43 H 2.930089 4.310247 4.261862 5.311687 5.293932 44 H 9.745310 8.179795 10.467782 9.021939 10.139091 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295772 3.306841 0.000000 34 H 9.899859 2.580932 1.778833 0.000000 35 H 8.215293 3.061753 4.278843 4.722917 0.000000 36 H 9.952640 2.503039 4.740266 4.524236 1.775893 37 H 9.054276 2.485513 4.903848 4.855915 1.774415 38 H 8.597627 4.033055 2.560414 3.472967 3.480696 39 H 10.376851 4.299989 4.507260 4.624586 3.483936 40 H 13.887843 4.520671 6.126478 4.665777 6.465093 41 H 12.858146 5.798298 6.571791 6.165765 5.526660 42 H 11.880054 4.722939 3.644495 2.545670 6.708017 43 H 6.628310 5.173742 4.587997 5.247687 5.931136 44 H 11.127776 6.856602 4.778547 5.183768 7.046711 45 H 4.583596 6.844424 5.935902 7.032752 6.641470 46 H 4.599187 5.558217 4.377770 5.886573 3.815867 47 H 2.672600 8.958692 7.704844 9.070987 8.136032 48 H 2.673289 8.038519 6.602099 8.237520 6.064620 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115733 4.659059 2.402310 0.000000 40 H 4.978535 6.192727 6.007490 4.954014 0.000000 41 H 4.495363 6.265504 4.738742 2.502602 4.302423 42 H 6.196418 7.013970 4.498290 5.230507 4.220463 43 H 6.849892 5.676917 6.556545 8.259592 9.368176 44 H 7.089123 8.242358 3.652967 4.475309 6.711778 45 H 7.968170 6.712059 7.407118 9.221831 11.202931 46 H 5.510547 4.979346 4.222132 5.847606 9.407383 47 H 9.698081 8.517414 8.749439 10.635284 13.285133 48 H 7.819021 7.243634 6.302748 7.904248 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430401 7.574258 0.000000 44 H 5.422337 4.165623 9.274282 0.000000 45 H 11.588950 9.326875 2.285494 10.236658 0.000000 46 H 8.331789 7.907967 4.774915 7.380447 4.298010 47 H 13.104226 11.229841 4.720159 11.421547 2.460728 48 H 10.349792 10.106325 6.331255 8.969534 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571679229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028712253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.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 0.000000 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000997 -0.000001733 -0.000001112 2 9 0.000000628 -0.000000864 0.000000824 3 9 -0.000000368 0.000000930 0.000002004 4 8 -0.000000433 0.000000660 0.000000538 5 7 0.000000512 -0.000000452 0.000001582 6 7 0.000000211 -0.000000381 -0.000001172 7 7 0.000000153 0.000000713 0.000002564 8 7 0.000000717 0.000000284 0.000003602 9 7 -0.000000486 0.000000725 -0.000002488 10 6 0.000000040 0.000000158 0.000000257 11 6 0.000000055 -0.000000220 -0.000000448 12 6 0.000000310 -0.000000489 0.000000978 13 6 -0.000000114 0.000000254 0.000000906 14 6 -0.000000339 0.000000512 -0.000001016 15 6 0.000000143 -0.000000198 -0.000000802 16 6 0.000000067 -0.000000161 0.000000844 17 6 -0.000000653 0.000000983 0.000001046 18 6 0.000000468 -0.000000749 -0.000001384 19 6 0.000000123 0.000000016 0.000001408 20 6 -0.000000663 0.000001222 0.000001495 21 6 0.000000154 -0.000000789 0.000002242 22 6 0.000000733 -0.000001003 -0.000001509 23 6 -0.000000623 0.000000690 0.000001506 24 6 0.000000139 -0.000000388 -0.000001634 25 6 -0.000000455 -0.000000444 0.000002203 26 6 0.000000302 -0.000000801 -0.000002104 27 6 -0.000000260 0.000000307 -0.000001324 28 6 0.000000295 -0.000000518 -0.000002235 29 6 -0.000000588 0.000000619 -0.000001681 30 6 -0.000000221 0.000000175 -0.000002043 31 6 -0.000000433 0.000000432 -0.000002266 32 1 0.000000329 -0.000000545 -0.000000525 33 1 0.000000449 -0.000000656 0.000000693 34 1 0.000000732 -0.000000994 0.000000856 35 1 -0.000000604 0.000000849 -0.000001058 36 1 -0.000000519 0.000000739 -0.000000747 37 1 -0.000000277 0.000000299 -0.000001647 38 1 -0.000000428 0.000000622 0.000000972 39 1 -0.000000876 0.000001365 0.000000979 40 1 0.000000275 -0.000000359 0.000001426 41 1 -0.000001079 0.000001745 0.000001683 42 1 0.000000840 -0.000001146 0.000002390 43 1 0.000001054 -0.000001762 -0.000001666 44 1 -0.000000277 0.000000685 0.000003314 45 1 0.000000781 -0.000001268 -0.000002309 46 1 -0.000000459 0.000000621 -0.000001046 47 1 0.000000431 -0.000000798 -0.000002666 48 1 -0.000000785 0.000001112 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003602 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000066 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= 2.00D-11 DEPred=-5.27D-11 R=-3.80D-01 Trust test=-3.80D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.27520809D-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= 2.08477944D-03 Quartic linear search produced a step of -0.72759. Iteration 1 RMS(Cart)= 0.00007732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 -0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-8.380984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756850 -1.645065 2.625608 2 9 0 -3.560400 -0.997049 1.758447 3 9 0 -6.956512 -0.901383 -1.469007 4 8 0 -0.770047 0.266397 -1.211741 5 7 0 -2.127466 1.985371 0.758500 6 7 0 1.553479 -1.072873 0.258500 7 7 0 -1.847208 2.694317 -0.356493 8 7 0 -3.715225 3.485854 0.629647 9 7 0 8.604843 0.947963 -1.738111 10 6 0 -1.495743 -0.219712 -0.106932 11 6 0 -0.874980 -1.587755 0.300826 12 6 0 -1.371181 0.792312 1.060084 13 6 0 -2.971504 -0.418681 -0.465826 14 6 0 -0.802807 -2.540007 -0.894141 15 6 0 0.486444 -1.413561 0.912337 16 6 0 -3.933704 -0.792088 0.472910 17 6 0 -3.419100 -0.217972 -1.772640 18 6 0 2.652055 -0.969251 1.079837 19 6 0 -5.274917 -0.960576 0.167969 20 6 0 -4.754735 -0.376477 -2.130807 21 6 0 -3.248352 2.459329 1.322296 22 6 0 2.407042 -1.242376 2.403201 23 6 0 -5.662731 -0.745305 -1.148084 24 6 0 3.938474 -0.572864 0.494667 25 6 0 -2.827930 3.582711 -0.387746 26 6 0 5.135994 -0.650037 1.222225 27 6 0 3.975541 -0.100981 -0.826500 28 6 0 6.337646 -0.258545 0.653776 29 6 0 5.172055 0.291694 -1.406305 30 6 0 6.360828 0.216166 -0.666430 31 6 0 7.597676 0.619368 -1.257462 32 1 0 -1.535671 -2.012684 1.063678 33 1 0 -0.319020 1.059908 1.182515 34 1 0 -1.749407 0.384414 1.996115 35 1 0 -0.130752 -2.138276 -1.653815 36 1 0 -1.793433 -2.675339 -1.336250 37 1 0 -0.427920 -3.516391 -0.576300 38 1 0 -0.979147 1.217381 -1.286322 39 1 0 -2.686973 0.064256 -2.521116 40 1 0 -5.989055 -1.246903 0.931328 41 1 0 -5.092892 -0.218740 -3.149189 42 1 0 -3.672842 2.036643 2.221869 43 1 0 3.089900 -1.218519 3.241066 44 1 0 -2.894513 4.325764 -1.170262 45 1 0 5.135237 -1.030577 2.238738 46 1 0 3.048627 -0.045321 -1.387310 47 1 0 7.260729 -0.322451 1.220891 48 1 0 5.194342 0.658730 -2.427467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450903 0.000000 3 F 8.764410 4.686063 0.000000 4 O 4.550863 4.266660 6.300972 0.000000 5 N 4.998544 3.456591 6.051019 2.946067 0.000000 6 N 2.562269 5.329854 8.685254 3.058434 4.811675 7 N 5.874035 4.586303 6.346002 2.790434 1.350688 8 N 7.092929 4.625427 5.844497 4.735999 2.188385 9 N 9.346488 12.806332 15.673171 9.414359 11.067599 10 C 3.817405 2.889065 5.669209 1.408382 2.451620 11 C 2.840909 3.112085 6.370906 2.395152 3.813846 12 C 3.594466 2.912422 6.360883 2.408140 1.444407 13 C 4.996159 2.372487 4.137592 2.423249 2.826807 14 C 3.952478 4.125683 6.394032 2.824508 4.996498 15 C 1.749860 4.155278 7.831394 2.985421 4.290563 16 C 5.230964 1.354242 3.594489 3.737268 3.325408 17 C 6.230548 3.618770 3.615595 2.750764 3.595791 18 C 2.537308 6.249470 9.941115 4.299876 5.628221 19 C 6.549101 2.338913 2.347543 4.868564 4.351296 20 C 7.389883 4.115561 2.358247 4.139530 4.563876 21 C 5.881014 3.497735 5.730289 4.168009 1.341226 22 C 1.713113 6.007184 10.138364 5.043619 5.803892 23 C 7.500756 3.595982 1.342096 4.996594 4.856928 24 C 3.976588 7.616441 11.075408 5.078027 6.588612 25 C 7.018589 5.110466 6.190430 3.988959 2.087109 26 C 4.704941 8.719818 12.390909 6.453322 7.740689 27 C 4.966006 8.017187 10.980129 4.775351 6.641671 28 C 6.079132 9.986842 13.477912 7.367158 8.758097 29 C 6.285013 9.377222 12.187268 5.945340 7.799868 30 C 6.760641 10.285071 13.388226 7.151871 8.787016 31 C 8.185523 11.670954 14.634952 8.375288 10.025391 32 H 2.798289 2.369335 6.085639 3.310276 4.053123 33 H 3.249137 3.881921 7.411716 2.562332 2.075271 34 H 3.285783 2.290114 6.385475 3.356102 2.058564 35 H 4.398244 4.970756 6.939385 2.527169 5.177896 36 H 4.823042 3.939033 5.460946 3.117152 5.120721 37 H 3.893296 4.648716 7.089267 3.851016 5.910968 38 H 5.148832 4.564776 6.344401 0.976553 2.467740 39 H 6.424209 4.494875 4.502040 2.330220 3.841824 40 H 6.966803 2.577773 2.610932 5.841307 5.038783 41 H 8.342791 5.199921 2.600403 4.761938 5.377907 42 H 5.774093 3.070943 5.747787 4.832150 2.128911 43 H 2.450276 6.817162 11.100259 6.077142 6.606736 44 H 7.961902 6.111716 6.626625 4.581871 3.128246 45 H 4.438190 8.708955 12.648101 6.961344 8.002118 46 H 4.890289 7.381111 10.042028 3.835395 5.959878 47 H 6.784024 10.855454 14.481045 8.411765 9.678742 48 H 7.108613 9.844236 12.288037 6.099659 8.094396 6 7 8 9 10 6 N 0.000000 7 N 5.112202 0.000000 8 N 6.977032 2.255767 0.000000 9 N 7.602103 10.686628 12.799658 0.000000 10 C 3.187346 2.945738 4.381765 10.297866 0.000000 11 C 2.482802 4.439982 5.823798 10.022684 1.556649 12 C 3.560208 2.418867 3.596524 10.362199 1.549720 13 C 4.629048 3.311608 4.122932 11.725965 1.531752 14 C 3.005519 5.364512 6.864044 10.068868 2.546297 15 C 1.296971 4.891884 6.460511 8.860591 2.528488 16 C 5.498544 4.146854 4.286384 12.850353 2.570503 17 C 5.439018 3.599687 4.424590 12.080389 2.544383 18 C 1.375573 5.977303 7.784143 6.859463 4.378864 19 C 6.829918 5.038103 4.734609 14.139427 3.860907 20 C 6.781394 4.586030 4.859865 13.430811 3.839489 21 C 6.055221 2.199263 1.323437 12.334852 3.505937 22 C 2.314529 6.419666 7.936233 7.769220 4.751667 23 C 7.359311 5.197675 4.985560 14.379811 4.327128 24 C 2.448262 6.698736 8.664324 5.391959 5.478809 25 C 6.425639 1.323645 1.353426 11.809898 4.038812 26 C 3.733896 7.902036 9.787789 4.832195 6.777299 27 C 2.826337 6.476033 8.610088 4.833401 5.519676 28 C 4.869049 8.759674 10.727596 3.509554 7.870335 29 C 4.210429 7.492981 9.660823 3.510672 6.812447 30 C 5.062383 8.579578 10.672278 2.592225 7.888519 31 C 6.457100 9.712003 11.821998 1.163351 9.204240 32 H 3.327822 4.926439 5.930662 10.929112 2.141651 33 H 2.984762 2.715732 4.210117 9.390310 2.164434 34 H 4.006500 3.298482 3.917985 11.021458 2.202753 35 H 2.762003 5.289918 7.049361 9.265128 2.817257 36 H 4.038929 5.458574 6.746728 11.018801 2.762236 37 H 3.254783 6.374605 7.828928 10.142538 3.496948 38 H 3.747790 1.949218 4.037700 9.598415 1.929525 39 H 5.196225 3.508278 4.763606 11.353376 2.707019 40 H 7.574483 5.860597 5.259306 14.997507 4.724718 41 H 7.517720 5.178756 5.468234 13.819562 4.711136 42 H 6.390488 3.226983 2.153411 12.946359 3.905664 43 H 3.358200 7.254499 8.675272 7.739538 5.764965 44 H 7.139417 2.102542 2.149113 11.998633 4.873251 45 H 4.092936 8.328541 10.065683 5.636321 7.080223 46 H 2.449494 5.704156 7.892211 5.655194 4.724518 47 H 5.836269 9.723351 11.632897 3.489454 8.857170 48 H 4.844456 7.616822 9.834579 3.491474 7.135389 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904663 3.063777 0.000000 15 C 1.502587 2.887641 3.853119 2.488858 0.000000 16 C 3.165200 3.069466 1.395165 3.837521 4.485202 17 C 3.556418 3.638539 1.395847 3.606743 4.887925 18 C 3.664612 4.392029 5.858038 4.277842 2.217055 19 C 4.446397 4.371228 2.449705 4.860293 5.826883 20 C 4.736299 4.795444 2.440053 4.672038 6.148677 21 C 4.801582 2.524179 3.399554 5.990547 5.395929 22 C 3.912919 4.496541 6.151304 4.781154 2.437350 23 C 5.072634 5.065340 2.795507 5.186936 6.519529 24 C 4.923101 5.511427 6.978117 5.317723 3.577391 25 C 5.569728 3.464774 4.004728 6.468790 6.134984 26 C 6.153057 6.667082 8.284598 6.581820 4.722003 27 C 5.197010 5.739739 6.963652 5.365261 4.113418 28 C 7.342571 7.790725 9.377603 7.654227 5.969713 29 C 6.558450 7.010537 8.228408 6.631728 5.498994 30 C 7.519750 7.943347 9.356051 7.678933 6.297372 31 C 8.893006 9.265059 10.649497 8.982302 7.707816 32 H 1.094997 2.809817 2.634738 2.155972 2.114427 33 H 2.845450 1.092538 3.455275 4.184009 2.615304 34 H 2.743734 1.088848 2.863501 4.219226 3.066972 35 H 2.162769 4.182374 3.526783 1.090940 2.737020 36 H 2.169427 4.236191 2.690353 1.093214 3.441812 37 H 2.165375 4.704509 4.009717 1.093110 2.733861 38 H 3.224698 2.416607 2.705438 3.781913 3.728795 39 H 3.738424 3.884116 2.130353 3.602682 4.903378 40 H 5.164056 5.049726 3.426894 5.648152 6.477671 41 H 5.618503 5.708882 3.426470 5.373858 7.003755 42 H 4.965350 2.862822 3.707316 6.236373 5.560436 43 H 4.949911 5.357365 7.149923 5.830903 3.498428 44 H 6.419682 4.447501 4.797073 7.182638 6.979107 45 H 6.339452 6.858981 8.567866 6.881400 4.849462 46 H 4.541321 5.121138 6.101680 4.615216 3.704758 47 H 8.284762 8.705080 10.370769 8.626211 6.868526 48 H 7.023315 7.435519 8.466988 6.967697 6.132942 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616039 6.749812 0.000000 19 C 1.385723 2.785943 7.979251 0.000000 20 C 2.761551 1.391879 8.094452 2.428196 0.000000 21 C 3.429705 4.095818 6.828525 4.139467 4.715391 22 C 6.643331 7.240924 1.373288 8.005508 8.520449 23 C 2.370515 2.387892 8.611007 1.388790 1.387889 24 C 7.875260 7.707173 1.467795 9.227330 9.083147 25 C 4.593727 4.088106 7.273541 5.190185 4.735611 26 C 9.101708 9.074444 2.508412 10.468761 10.447209 27 C 8.045014 7.455842 2.477827 9.343384 8.831468 28 C 10.286789 10.054016 3.777594 11.643903 11.437164 29 C 9.360603 8.614053 3.757830 10.638878 9.975596 30 C 10.406348 9.851861 4.267278 11.724824 11.227260 31 C 11.745600 11.060556 5.696125 13.047287 12.423224 32 H 2.754892 3.848765 4.315792 3.986375 4.821232 33 H 4.123029 4.469498 3.599349 5.447253 5.719866 34 H 2.911266 4.165844 4.695193 4.192891 5.161632 35 H 4.560442 3.809845 4.072282 5.582858 4.971185 36 H 3.376456 2.978570 5.339530 4.162189 3.832153 37 H 4.562148 4.610635 4.326310 5.529874 5.567484 38 H 3.982746 2.872301 4.854451 5.031112 4.184327 39 H 3.354378 1.084380 6.522286 3.870260 2.149936 40 H 2.154407 3.869730 8.646844 1.083833 3.414361 41 H 3.846042 2.167133 8.856191 3.403967 1.084588 42 H 3.335960 4.593885 7.095347 3.970953 5.093077 43 H 7.561452 8.276800 2.219178 8.915190 9.544860 44 H 5.474700 4.613414 7.991530 5.950006 5.147246 45 H 9.242333 9.483045 2.740986 10.614343 10.832004 46 H 7.264367 6.481495 2.664157 8.516922 7.845693 47 H 11.229219 11.091929 4.655977 12.595962 12.474300 48 H 9.687016 8.682672 4.627605 10.907053 10.007187 21 22 23 24 25 21 C 0.000000 22 C 6.845032 0.000000 23 C 4.711866 8.830625 0.000000 24 C 7.844083 2.536933 9.742253 0.000000 25 C 2.088776 7.646946 5.229334 7.989473 0.000000 26 C 8.942899 3.031955 11.056216 1.403336 9.161455 27 C 7.959720 3.767484 9.665136 1.403399 7.749149 28 C 9.986247 4.413395 12.144657 2.424900 9.992388 29 C 9.113022 4.950858 10.887361 2.425464 8.710225 30 C 10.065941 5.213674 12.071553 2.799735 9.790024 31 C 11.299422 6.618853 13.330892 4.228609 10.873411 32 H 4.795734 4.234700 4.850852 5.688859 5.923261 33 H 3.249448 3.771206 6.102928 4.611435 3.889073 34 H 2.646912 4.481989 5.145518 5.960093 4.132205 35 H 6.301956 4.868512 5.727035 4.860564 6.450380 36 H 5.962339 5.803522 4.328037 6.373964 6.413505 37 H 6.875227 4.699529 5.950554 5.373706 7.496189 38 H 3.673774 5.579360 5.080079 5.528101 3.133724 39 H 4.563260 7.204524 3.375758 7.307353 4.117118 40 H 4.626064 8.524135 2.163803 9.959961 5.920966 41 H 5.528884 9.387538 2.146254 9.745186 5.215999 42 H 1.080780 6.910126 4.801612 8.229513 3.148697 43 H 7.575070 1.081149 9.802913 2.946125 8.440427 44 H 3.133947 8.478225 5.777479 8.570779 1.081153 45 H 9.127096 2.741341 11.320249 2.164145 9.570416 46 H 7.298437 4.026480 8.742709 2.147549 6.978228 47 H 10.871493 5.079606 13.145594 3.409910 10.937049 48 H 9.411800 5.892249 11.021985 3.410703 8.778780 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792057 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811245 6.131952 8.076766 7.510297 8.385448 33 H 5.716875 4.881296 6.806547 6.119154 6.982182 34 H 7.005551 6.401390 8.222876 7.713086 8.537761 35 H 6.182643 4.657967 7.120290 5.838303 6.975596 36 H 7.659283 6.337841 8.712953 7.571408 8.677640 37 H 6.512129 5.578359 7.609174 6.822766 7.747723 38 H 6.868407 5.147665 7.712186 6.221623 7.433838 39 H 8.701817 6.876635 9.572245 7.940960 9.237188 40 H 11.144846 10.183136 12.369375 11.506615 12.538461 41 H 11.132178 9.361902 12.046631 10.424362 11.727785 42 H 9.263537 8.506453 10.389258 9.718060 10.598629 43 H 2.930084 4.310260 4.261863 5.311701 5.293941 44 H 9.745339 8.179969 10.467845 9.022138 10.139230 45 H 1.085407 3.406571 2.133993 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784345 0.000000 33 H 8.295880 3.306839 0.000000 34 H 9.899945 2.580930 1.778832 0.000000 35 H 8.215247 3.061754 4.278854 4.722923 0.000000 36 H 9.952599 2.503040 4.740268 4.524233 1.775893 37 H 9.054207 2.485512 4.903855 4.855916 1.774415 38 H 8.597694 4.033055 2.560414 3.472971 3.480699 39 H 10.376847 4.299991 4.507261 4.624598 3.483910 40 H 13.887873 4.520682 6.126481 4.665789 6.465077 41 H 12.858132 5.798301 6.571792 6.165780 5.526626 42 H 11.880193 4.722919 3.644501 2.545669 6.708001 43 H 6.628319 5.173744 4.587983 5.247684 5.931139 44 H 11.127938 6.856593 4.778550 5.183768 7.046703 45 H 4.583594 6.844436 5.935878 7.032736 6.641506 46 H 4.599187 5.558205 4.377964 5.886710 3.815748 47 H 2.672599 8.958697 7.704867 9.071007 8.136039 48 H 2.673289 8.038508 6.602278 8.237656 6.064520 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977289 4.818359 0.000000 39 H 3.115719 4.659041 2.402307 0.000000 40 H 4.978512 6.192716 6.007482 4.954014 0.000000 41 H 4.495337 6.265478 4.738735 2.502600 4.302423 42 H 6.196384 7.013947 4.498286 5.230502 4.220428 43 H 6.849897 5.676932 6.556523 8.259570 9.368197 44 H 7.089103 8.242346 3.652963 4.475302 6.711742 45 H 7.968202 6.712110 7.407094 9.221812 11.202945 46 H 5.510458 4.979201 4.222272 5.847617 9.407421 47 H 9.698088 8.517422 8.749443 10.635268 13.285150 48 H 7.818937 7.243500 6.302878 7.904258 11.831370 41 42 43 44 45 41 H 0.000000 42 H 5.995962 0.000000 43 H 10.430388 7.574267 0.000000 44 H 5.422318 4.165623 9.274270 0.000000 45 H 11.588936 9.326863 2.285473 10.236628 0.000000 46 H 8.331783 7.908153 4.774930 7.380678 4.298010 47 H 13.104209 11.229882 4.720154 11.421578 2.460726 48 H 10.349783 10.106528 6.331272 8.969798 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865579 0.0629277 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0563106266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0020138306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000002 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2149 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2532 2065. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000898 -0.000001608 -0.000001213 2 9 0.000000511 -0.000000816 0.000000588 3 9 -0.000000855 0.000000882 0.000001877 4 8 -0.000000660 0.000000596 -0.000000022 5 7 -0.000000459 -0.000000239 0.000001665 6 7 -0.000000006 -0.000000086 -0.000000934 7 7 0.000000180 -0.000000100 0.000001635 8 7 0.000000122 -0.000000430 0.000002817 9 7 -0.000000559 0.000000681 -0.000002479 10 6 -0.000000041 -0.000000075 0.000000748 11 6 0.000000047 0.000000200 -0.000000554 12 6 0.000000638 -0.000000342 0.000000740 13 6 -0.000000177 0.000000353 0.000000611 14 6 -0.000000306 0.000000263 -0.000000952 15 6 0.000000429 -0.000000848 -0.000000908 16 6 0.000000361 -0.000000235 0.000001231 17 6 -0.000000583 0.000001069 0.000001204 18 6 0.000000313 -0.000000706 -0.000001389 19 6 -0.000000158 0.000000046 0.000001228 20 6 -0.000000845 0.000001138 0.000001495 21 6 0.000001119 -0.000000619 0.000002816 22 6 0.000000820 -0.000001162 -0.000001249 23 6 0.000000091 0.000000808 0.000001664 24 6 0.000000241 -0.000000387 -0.000001686 25 6 0.000000016 0.000000451 0.000003501 26 6 0.000000559 -0.000000846 -0.000002149 27 6 -0.000000422 0.000000485 -0.000001373 28 6 0.000000133 -0.000000491 -0.000002338 29 6 -0.000000231 0.000000567 -0.000001459 30 6 -0.000000107 0.000000215 -0.000002192 31 6 -0.000000595 0.000000468 -0.000002199 32 1 0.000000310 -0.000000481 -0.000000477 33 1 0.000000398 -0.000000546 0.000000756 34 1 0.000000565 -0.000001088 0.000000727 35 1 -0.000000631 0.000000876 -0.000001019 36 1 -0.000000507 0.000000710 -0.000000729 37 1 -0.000000252 0.000000302 -0.000001691 38 1 -0.000000254 0.000000743 0.000001116 39 1 -0.000000786 0.000001364 0.000001064 40 1 0.000000371 -0.000000370 0.000001496 41 1 -0.000001101 0.000001746 0.000001680 42 1 0.000000700 -0.000000981 0.000002282 43 1 0.000001177 -0.000001683 -0.000001734 44 1 -0.000000270 0.000000622 0.000003249 45 1 0.000000704 -0.000001366 -0.000002280 46 1 -0.000000462 0.000000621 -0.000001067 47 1 0.000000412 -0.000000830 -0.000002669 48 1 -0.000000850 0.000001132 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001124 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 0.000000086 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -3.41D-11 DEPred=-8.38D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.63097843D-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: 0.19025 0.80975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 -0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55243 0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 -0.00000 0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 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-0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D100 3.13930 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00001 -0.00000 0.00001 0.02389 D103 0.00831 0.00000 0.00000 -0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00001 -0.00000 0.00001 -3.12003 D105 3.13262 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00546 -0.00000 -0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12422 -0.00000 -0.00000 0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000061 0.000004 NO Predicted change in Energy=-7.886073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645131 2.625601 2 9 0 -3.560385 -0.997035 1.758461 3 9 0 -6.956534 -0.901360 -1.468954 4 8 0 -0.770052 0.266345 -1.211777 5 7 0 -2.127426 1.985370 0.758451 6 7 0 1.553468 -1.072886 0.258502 7 7 0 -1.847165 2.694293 -0.356556 8 7 0 -3.715143 3.485896 0.629604 9 7 0 8.604809 0.948072 -1.738069 10 6 0 -1.495740 -0.219738 -0.106950 11 6 0 -0.874989 -1.587781 0.300827 12 6 0 -1.371157 0.792303 1.060048 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802824 -2.540050 -0.894128 15 6 0 0.486437 -1.413592 0.912336 16 6 0 -3.933702 -0.792082 0.472927 17 6 0 -3.419117 -0.217994 -1.772634 18 6 0 2.652044 -0.969272 1.079839 19 6 0 -5.274919 -0.960557 0.168003 20 6 0 -4.754758 -0.376486 -2.130785 21 6 0 -3.248287 2.459369 1.322260 22 6 0 2.407037 -1.242419 2.403199 23 6 0 -5.662746 -0.745294 -1.148047 24 6 0 3.938459 -0.572862 0.494675 25 6 0 -2.827865 3.582712 -0.387807 26 6 0 5.135989 -0.650099 1.222210 27 6 0 3.975510 -0.100890 -0.826460 28 6 0 6.337637 -0.258580 0.653769 29 6 0 5.172020 0.291812 -1.406256 30 6 0 6.360804 0.216222 -0.666404 31 6 0 7.597646 0.619453 -1.257427 32 1 0 -1.535683 -2.012694 1.063684 33 1 0 -0.318991 1.059885 1.182472 34 1 0 -1.749387 0.384424 1.996087 35 1 0 -0.130766 -2.138335 -1.653807 36 1 0 -1.793452 -2.675380 -1.336235 37 1 0 -0.427946 -3.516433 -0.576273 38 1 0 -0.979135 1.217332 -1.286364 39 1 0 -2.686994 0.064220 -2.521121 40 1 0 -5.989052 -1.246869 0.931374 41 1 0 -5.092925 -0.218755 -3.149164 42 1 0 -3.672774 2.036709 2.221846 43 1 0 3.089897 -1.218565 3.241063 44 1 0 -2.894440 4.325754 -1.170333 45 1 0 5.135242 -1.030714 2.238694 46 1 0 3.048589 -0.045183 -1.387253 47 1 0 7.260728 -0.322535 1.220866 48 1 0 5.194296 0.658918 -2.427394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550894 4.266661 6.300971 0.000000 5 N 4.998583 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329833 8.685255 3.058432 4.811638 7 N 5.874075 4.586319 6.346006 2.790431 1.350688 8 N 7.092965 4.625467 5.844534 4.736006 2.188384 9 N 9.346486 12.806292 15.673169 9.414338 11.067496 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370909 2.395154 3.813846 12 C 3.594503 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952461 4.125683 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831395 2.985433 4.290560 16 C 5.230962 1.354241 3.594490 3.737268 3.325417 17 C 6.230561 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249446 9.941113 4.299884 5.628191 19 C 6.549096 2.338913 2.347543 4.868563 4.351302 20 C 7.389890 4.115561 2.358248 4.139527 4.563871 21 C 5.881049 3.497771 5.730311 4.168015 1.341226 22 C 1.713114 6.007164 10.138360 5.043641 5.803892 23 C 7.500756 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616413 11.075406 5.078024 6.588557 25 C 7.018628 5.110493 6.190451 3.988961 2.087109 26 C 4.704941 8.719797 12.390909 6.453332 7.740670 27 C 4.966003 8.017145 10.980125 4.775322 6.641555 28 C 6.079131 9.986816 13.477912 7.367161 8.758057 29 C 6.285011 9.377178 12.187265 5.945309 7.799744 30 C 6.760639 10.285035 13.388225 7.151856 8.786930 31 C 8.185521 11.670916 14.634950 8.375270 10.025294 32 H 2.798284 2.369324 6.085634 3.310276 4.053127 33 H 3.249179 3.881922 7.411715 2.562341 2.075271 34 H 3.285818 2.290112 6.385462 3.356103 2.058563 35 H 4.398232 4.970757 6.939408 2.527165 5.177894 36 H 4.823027 3.939040 5.460968 3.117143 5.120726 37 H 3.893265 4.648712 7.089284 3.851014 5.910969 38 H 5.148864 4.564782 6.344407 0.976553 2.467736 39 H 6.424226 4.494874 4.502040 2.330215 3.841813 40 H 6.966792 2.577772 2.610933 5.841307 5.038792 41 H 8.342800 5.199921 2.600402 4.761934 5.377900 42 H 5.774126 3.070987 5.747811 4.832158 2.128911 43 H 2.450278 6.817142 11.100254 6.077166 6.606740 44 H 7.961941 6.111743 6.626651 4.581871 3.128245 45 H 4.438190 8.708943 12.648100 6.961366 8.002139 46 H 4.890286 7.381062 10.042021 3.835343 5.959724 47 H 6.784024 10.855434 14.481046 8.411775 9.678723 48 H 7.108609 9.844186 12.288032 6.099613 8.094238 6 7 8 9 10 6 N 0.000000 7 N 5.112166 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686517 12.799517 0.000000 10 C 3.187332 2.945739 4.381778 10.297836 0.000000 11 C 2.482803 4.439981 5.823810 10.022686 1.556649 12 C 3.560173 2.418867 3.596525 10.362125 1.549720 13 C 4.629041 3.311613 4.122959 11.725945 1.531752 14 C 3.005534 5.364511 6.864065 10.068903 2.546298 15 C 1.296971 4.891882 6.460510 8.860591 2.528490 16 C 5.498532 4.146864 4.286422 12.850327 2.570504 17 C 5.439021 3.599684 4.424611 12.080385 2.544383 18 C 1.375573 5.977276 7.784106 6.859463 4.378857 19 C 6.829910 5.038114 4.734651 14.139408 3.860907 20 C 6.781399 4.586029 4.859891 13.430812 3.839489 21 C 6.055184 2.199263 1.323437 12.334729 3.505948 22 C 2.314529 6.419671 7.936226 7.769217 4.751673 23 C 7.359310 5.197680 4.985596 14.379804 4.327128 24 C 2.448262 6.698682 8.664256 5.391958 5.478793 25 C 6.425603 1.323645 1.353426 11.809766 4.038819 26 C 3.733891 7.902019 9.787756 4.832195 6.777294 27 C 2.826342 6.475910 8.609954 4.833401 5.519638 28 C 4.869046 8.759635 10.727538 3.509554 7.870324 29 C 4.210433 7.492847 9.660671 3.510672 6.812409 30 C 5.062384 8.579487 10.672165 2.592225 7.888494 31 C 6.457100 9.711899 11.821868 1.163351 9.204212 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984717 2.715734 4.210111 9.390223 2.164436 34 H 4.006470 3.298482 3.917984 11.021388 2.202750 35 H 2.762019 5.289913 7.049376 9.265165 2.817257 36 H 4.038941 5.458575 6.746757 11.018835 2.762237 37 H 3.254807 6.374604 7.828947 10.142595 3.496949 38 H 3.747770 1.949213 4.037704 9.598360 1.929525 39 H 5.196232 3.508267 4.763615 11.353378 2.707017 40 H 7.574472 5.860609 5.259352 14.997482 4.724718 41 H 7.517730 5.178751 5.468254 13.819573 4.711136 42 H 6.390454 3.226984 2.153410 12.946240 3.905678 43 H 3.358199 7.254508 8.675265 7.739530 5.764973 44 H 7.139382 2.102542 2.149113 11.998492 4.873258 45 H 4.092927 8.328566 10.065696 5.636323 7.080230 46 H 2.449504 5.703987 7.892040 5.655194 4.724465 47 H 5.836265 9.723334 11.632862 3.489455 8.857166 48 H 4.844462 7.616646 9.834385 3.491473 7.135340 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556423 3.638534 1.395847 3.606759 4.887932 18 C 3.664612 4.392003 5.858033 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736304 4.795439 2.440053 4.672056 6.148683 21 C 4.801592 2.524179 3.399574 5.990564 5.395927 22 C 3.912919 4.496543 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511383 6.978106 5.317741 3.577391 25 C 5.569734 3.464774 4.004745 6.468799 6.134983 26 C 6.153053 6.667066 8.284595 6.581816 4.722000 27 C 5.197015 5.739648 6.963629 5.365311 4.113421 28 C 7.342569 7.790695 9.377596 7.654233 5.969711 29 C 6.558454 7.010443 8.228383 6.631779 5.498997 30 C 7.519751 7.943281 9.356035 7.678962 6.297372 31 C 8.893008 9.264988 10.649479 8.982335 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743733 1.088849 2.863492 4.219226 3.066967 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165376 4.704509 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728799 39 H 3.738430 3.884109 2.130352 3.602697 4.903389 40 H 5.164053 5.049726 3.426894 5.648161 6.477662 41 H 5.618510 5.708876 3.426470 5.373878 7.003763 42 H 4.965364 2.862824 3.707338 6.236396 5.560435 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797090 7.182647 6.979107 45 H 6.339443 6.858996 8.567869 6.881374 4.849455 46 H 4.541331 5.121017 6.101648 4.615292 3.704764 47 H 8.284758 8.705065 10.370767 8.626207 6.868523 48 H 7.023322 7.435402 8.466957 6.967765 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749817 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095830 6.828489 4.139497 4.715405 22 C 6.643321 7.240932 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875242 7.707175 1.467795 9.227316 9.083151 25 C 4.593752 4.088115 7.273510 5.190211 4.735624 26 C 9.101697 9.074450 2.508411 10.468752 10.447216 27 C 8.044985 7.455835 2.477827 9.343363 8.831466 28 C 10.286774 10.054021 3.777594 11.643891 11.437171 29 C 9.360573 8.614045 3.757830 10.638857 9.975595 30 C 10.406324 9.851859 4.267277 11.724807 11.227262 31 C 11.745575 11.060553 5.696125 13.047269 12.423225 32 H 2.754883 3.848762 4.315791 3.986367 4.821229 33 H 4.123029 4.469498 3.599315 5.447252 5.719865 34 H 2.911257 4.165833 4.695167 4.192880 5.161619 35 H 4.560451 3.809866 4.072292 5.582873 4.971209 36 H 3.376469 2.978587 5.339537 4.162206 3.832174 37 H 4.562152 4.610649 4.326324 5.529883 5.567502 38 H 3.982752 2.872305 4.854443 5.031118 4.184332 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335995 4.593898 7.095311 3.970988 5.093093 43 H 7.561441 8.276808 2.219177 8.915179 9.544865 44 H 5.474725 4.613426 7.991500 5.950034 5.147262 45 H 9.242328 9.483055 2.740984 10.614337 10.832011 46 H 7.264331 6.481481 2.664157 8.516896 7.845688 47 H 11.229209 11.091936 4.655977 12.595953 12.474308 48 H 9.686980 8.682659 4.627605 10.907027 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830622 0.000000 24 C 7.844020 2.536932 9.742249 0.000000 25 C 2.088776 7.646947 5.229355 7.989412 0.000000 26 C 8.942869 3.031957 11.056214 1.403336 9.161431 27 C 7.959597 3.767479 9.665126 1.403399 7.749016 28 C 9.986194 4.413396 12.144655 2.424900 9.992338 29 C 9.112886 4.950853 10.887352 2.425464 8.710076 30 C 10.065840 5.213671 12.071547 2.799734 9.789918 31 C 11.299308 6.618850 13.330886 4.228608 10.873289 32 H 4.795750 4.234698 4.850846 5.688859 5.923270 33 H 3.249441 3.771208 6.102926 4.611379 3.889071 34 H 2.646911 4.481988 5.145505 5.960052 4.132204 35 H 6.301968 4.868511 5.727055 4.860584 6.450385 36 H 5.962364 5.803520 4.328058 6.373980 6.413520 37 H 6.875243 4.699523 5.950569 5.373736 7.496198 38 H 3.673776 5.579373 5.080084 5.528076 3.133724 39 H 4.563263 7.204539 3.375758 7.307362 4.117118 40 H 4.626097 8.524118 2.163803 9.959943 5.920995 41 H 5.528894 9.387547 2.146254 9.745197 5.216008 42 H 1.080780 6.910114 4.801636 8.229450 3.148696 43 H 7.575062 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478227 5.777503 8.570718 1.081153 45 H 9.127108 2.741348 11.320249 2.164144 9.570437 46 H 7.298280 4.026473 8.742696 2.147549 6.978052 47 H 10.871461 5.079608 13.145595 3.409910 10.937023 48 H 9.411628 5.892242 11.021973 3.410703 8.778584 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716856 4.881184 6.806510 6.119041 6.982104 34 H 7.005535 6.401308 8.222848 7.713001 8.537701 35 H 6.182640 4.658024 7.120297 5.838359 6.975628 36 H 7.659280 6.337886 8.712959 7.571456 8.677668 37 H 6.512126 5.578437 7.609187 6.822846 7.747771 38 H 6.868405 5.147594 7.712171 6.221549 7.433792 39 H 8.701830 6.876635 9.572257 7.940959 9.237193 40 H 11.144831 10.183111 12.369359 11.506588 12.538439 41 H 11.132190 9.361911 12.046644 10.424371 11.727796 42 H 9.263505 8.506337 10.389204 9.717931 10.598531 43 H 2.930088 4.310249 4.261863 5.311690 5.293934 44 H 9.745315 8.179832 10.467794 9.021981 10.139119 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295797 3.306840 0.000000 34 H 9.899879 2.580934 1.778833 0.000000 35 H 8.215282 3.061753 4.278846 4.722919 0.000000 36 H 9.952631 2.503039 4.740266 4.524235 1.775893 37 H 9.054262 2.485512 4.903850 4.855917 1.774415 38 H 8.597643 4.033056 2.560416 3.472968 3.480696 39 H 10.376851 4.299989 4.507260 4.624587 3.483932 40 H 13.887849 4.520673 6.126479 4.665778 6.465089 41 H 12.858144 5.798299 6.571791 6.165766 5.526654 42 H 11.880081 4.722940 3.644495 2.545669 6.708018 43 H 6.628312 5.173743 4.587989 5.247685 5.931137 44 H 11.127809 6.856601 4.778549 5.183767 7.046708 45 H 4.583595 6.844427 5.935897 7.032751 6.641478 46 H 4.599187 5.558214 4.377814 5.886605 3.815840 47 H 2.672600 8.958694 7.704849 9.070993 8.136034 48 H 2.673289 8.038517 6.602139 8.237551 6.064597 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115731 4.659056 2.402307 0.000000 40 H 4.978528 6.192723 6.007488 4.954014 0.000000 41 H 4.495358 6.265499 4.738739 2.502602 4.302423 42 H 6.196416 7.013970 4.498290 5.230508 4.220467 43 H 6.849895 5.676924 6.556538 8.259586 9.368178 44 H 7.089117 8.242354 3.652964 4.475303 6.711774 45 H 7.968177 6.712072 7.407115 9.221828 11.202934 46 H 5.510526 4.979313 4.222165 5.847610 9.407392 47 H 9.698083 8.517417 8.749441 10.635282 13.285136 48 H 7.819002 7.243604 6.302778 7.904251 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422330 4.165623 9.274274 0.000000 45 H 11.588947 9.326871 2.285491 10.236650 0.000000 46 H 8.331789 7.908008 4.774917 7.380497 4.298010 47 H 13.104223 11.229847 4.720159 11.421552 2.460728 48 H 10.349791 10.106368 6.331258 8.969589 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0566032289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0023065462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 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 0.000000706 -0.000000811 -0.000001008 2 9 0.000000585 -0.000000847 0.000000704 3 9 -0.000000535 0.000000912 0.000001953 4 8 -0.000000370 0.000000591 0.000000410 5 7 0.000000446 -0.000000326 0.000001906 6 7 -0.000000035 0.000000081 -0.000001021 7 7 -0.000000509 -0.000000286 0.000001641 8 7 -0.000000163 -0.000000806 0.000002596 9 7 -0.000000588 0.000000677 -0.000002449 10 6 -0.000000015 0.000000075 0.000000445 11 6 0.000000144 -0.000000203 -0.000000499 12 6 0.000000429 -0.000000567 0.000000941 13 6 -0.000000180 0.000000288 0.000000848 14 6 -0.000000390 0.000000471 -0.000001041 15 6 0.000000412 -0.000000967 -0.000000969 16 6 0.000000165 -0.000000158 0.000001044 17 6 -0.000000619 0.000000998 0.000001063 18 6 0.000000286 -0.000000439 -0.000001364 19 6 0.000000025 0.000000017 0.000001326 20 6 -0.000000763 0.000001214 0.000001467 21 6 0.000000753 -0.000000420 0.000002630 22 6 0.000000915 -0.000001798 -0.000001519 23 6 -0.000000367 0.000000719 0.000001616 24 6 0.000000135 -0.000000287 -0.000001629 25 6 0.000000574 0.000001016 0.000003484 26 6 0.000000490 -0.000000785 -0.000002084 27 6 -0.000000250 0.000000356 -0.000001462 28 6 0.000000233 -0.000000453 -0.000002385 29 6 -0.000000397 0.000000574 -0.000001580 30 6 -0.000000188 0.000000195 -0.000002058 31 6 -0.000000500 0.000000435 -0.000002237 32 1 0.000000324 -0.000000497 -0.000000477 33 1 0.000000452 -0.000000620 0.000000694 34 1 0.000000708 -0.000001037 0.000000821 35 1 -0.000000612 0.000000852 -0.000001046 36 1 -0.000000516 0.000000715 -0.000000761 37 1 -0.000000271 0.000000300 -0.000001659 38 1 -0.000000377 0.000000727 0.000001018 39 1 -0.000000858 0.000001353 0.000000981 40 1 0.000000310 -0.000000361 0.000001453 41 1 -0.000001082 0.000001749 0.000001665 42 1 0.000000828 -0.000001077 0.000002366 43 1 0.000001133 -0.000001824 -0.000001678 44 1 -0.000000326 0.000000644 0.000003258 45 1 0.000000754 -0.000001329 -0.000002275 46 1 -0.000000476 0.000000641 -0.000001060 47 1 0.000000408 -0.000000828 -0.000002648 48 1 -0.000000828 0.000001127 -0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000075 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= 1.77D-11 DEPred=-7.89D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.84310147D-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= 2.08477943D-03 Quartic linear search produced a step of -0.73350. Iteration 1 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 0.00000 -0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 -0.00000 0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A22 1.90216 0.00000 -0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 0.00000 1.88288 A24 1.89837 0.00000 -0.00000 0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 -0.00000 -0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 0.00000 -0.00000 1.89419 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 0.00000 -0.00000 2.17817 A39 2.08187 0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 -0.00000 0.00000 -0.00000 2.00194 A46 2.07401 0.00000 -0.00000 -0.00000 -0.00000 2.07401 A47 2.20714 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 -0.00000 0.00000 1.92721 A55 2.14113 0.00000 -0.00000 0.00000 -0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 0.00000 1.92167 A58 2.10945 0.00000 -0.00000 0.00000 -0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 -0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 0.00000 2.12234 A68 2.15662 0.00000 -0.00000 0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 0.00000 2.09928 A71 2.07581 0.00000 -0.00000 0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A73 2.07301 0.00000 -0.00000 0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 -0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 -0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 -0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 -0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 0.00000 2.09484 A84 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D1 0.00521 -0.00000 -0.00000 -0.00001 -0.00001 0.00519 D2 -3.12439 -0.00000 -0.00000 -0.00000 -0.00001 -3.12440 D3 -0.00453 0.00000 0.00001 0.00001 0.00001 -0.00452 D4 3.12568 0.00000 0.00001 0.00000 0.00001 3.12569 D5 -2.84975 0.00000 -0.00001 0.00000 -0.00001 -2.84976 D6 -0.76544 -0.00000 -0.00001 0.00000 -0.00001 -0.76545 D7 1.34565 0.00000 -0.00001 0.00000 -0.00001 1.34564 D8 3.00494 0.00000 -0.00001 0.00001 -0.00000 3.00493 D9 0.01390 0.00000 0.00000 0.00000 0.00001 0.01391 D10 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-3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 0.00000 -0.00000 0.00300 D122 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.045184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645096 2.625604 2 9 0 -3.560394 -0.997039 1.758453 3 9 0 -6.956523 -0.901366 -1.468983 4 8 0 -0.770049 0.266373 -1.211759 5 7 0 -2.127448 1.985369 0.758480 6 7 0 1.553473 -1.072878 0.258500 7 7 0 -1.847191 2.694305 -0.356520 8 7 0 -3.715191 3.485868 0.629631 9 7 0 8.604827 0.948015 -1.738092 10 6 0 -1.495741 -0.219724 -0.106941 11 6 0 -0.874984 -1.587768 0.300825 12 6 0 -1.371168 0.792307 1.060067 13 6 0 -2.971506 -0.418686 -0.465826 14 6 0 -0.802815 -2.540027 -0.894137 15 6 0 0.486441 -1.413577 0.912335 16 6 0 -3.933703 -0.792082 0.472917 17 6 0 -3.419107 -0.217981 -1.772638 18 6 0 2.652050 -0.969262 1.079838 19 6 0 -5.274918 -0.960562 0.167985 20 6 0 -4.754745 -0.376478 -2.130798 21 6 0 -3.248323 2.459343 1.322283 22 6 0 2.407041 -1.242404 2.403198 23 6 0 -5.662738 -0.745295 -1.148067 24 6 0 3.938467 -0.572864 0.494671 25 6 0 -2.827901 3.582713 -0.387767 26 6 0 5.135990 -0.650052 1.222223 27 6 0 3.975529 -0.100953 -0.826487 28 6 0 6.337640 -0.258547 0.653778 29 6 0 5.172042 0.291735 -1.406287 30 6 0 6.360817 0.216192 -0.666418 31 6 0 7.597662 0.619408 -1.257445 32 1 0 -1.535676 -2.012690 1.063679 33 1 0 -0.319005 1.059898 1.182493 34 1 0 -1.749394 0.384416 1.996102 35 1 0 -0.130760 -2.138303 -1.653814 36 1 0 -1.793443 -2.675359 -1.336244 37 1 0 -0.427931 -3.516411 -0.576291 38 1 0 -0.979140 1.217359 -1.286341 39 1 0 -2.686981 0.064239 -2.521119 40 1 0 -5.989054 -1.246880 0.931350 41 1 0 -5.092907 -0.218745 -3.149178 42 1 0 -3.672811 2.036668 2.221861 43 1 0 3.089901 -1.218553 3.241062 44 1 0 -2.894482 4.325762 -1.170287 45 1 0 5.135236 -1.030615 2.238727 46 1 0 3.048613 -0.045281 -1.387292 47 1 0 7.260724 -0.322465 1.220888 48 1 0 5.194324 0.658793 -2.427441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450900 0.000000 3 F 8.764409 4.686063 0.000000 4 O 4.550877 4.266660 6.300971 0.000000 5 N 4.998559 3.456593 6.051016 2.946069 0.000000 6 N 2.562269 5.329845 8.685255 3.058433 4.811656 7 N 5.874052 4.586305 6.345998 2.790434 1.350688 8 N 7.092942 4.625436 5.844505 4.736003 2.188384 9 N 9.346487 12.806313 15.673170 9.414349 11.067552 10 C 3.817414 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112084 6.370909 2.395153 3.813846 12 C 3.594481 2.912423 6.360881 2.408141 1.444407 13 C 4.996163 2.372487 4.137592 2.423248 2.826807 14 C 3.952471 4.125686 6.394042 2.824507 4.996499 15 C 1.749860 4.155273 7.831395 2.985428 4.290563 16 C 5.230963 1.354241 3.594490 3.737267 3.325408 17 C 6.230553 3.618770 3.615596 2.750762 3.595788 18 C 2.537308 6.249460 9.941115 4.299881 5.628208 19 C 6.549099 2.338913 2.347543 4.868563 4.351294 20 C 7.389886 4.115561 2.358248 4.139528 4.563873 21 C 5.881026 3.497744 5.730295 4.168013 1.341226 22 C 1.713114 6.007177 10.138363 5.043632 5.803896 23 C 7.500755 3.595982 1.342097 4.996592 4.856925 24 C 3.976588 7.616429 11.075408 5.078026 6.588587 25 C 7.018605 5.110473 6.190437 3.988963 2.087109 26 C 4.704941 8.719807 12.390909 6.453325 7.740674 27 C 4.966005 8.017170 10.980129 4.775341 6.641626 28 C 6.079132 9.986829 13.477911 7.367158 8.758073 29 C 6.285012 9.377204 12.187268 5.945328 7.799818 30 C 6.760640 10.285055 13.388226 7.151865 8.786977 31 C 8.185522 11.670936 14.634951 8.375280 10.025346 32 H 2.798286 2.369333 6.085638 3.310276 4.053124 33 H 3.249157 3.881922 7.411715 2.562336 2.075271 34 H 3.285794 2.290113 6.385471 3.356102 2.058564 35 H 4.398240 4.970758 6.939396 2.527166 5.177895 36 H 4.823035 3.939039 5.460958 3.117149 5.120724 37 H 3.893283 4.648719 7.089278 3.851015 5.910969 38 H 5.148846 4.564778 6.344403 0.976553 2.467740 39 H 6.424215 4.494874 4.502040 2.330216 3.841821 40 H 6.966798 2.577773 2.610933 5.841306 5.038782 41 H 8.342794 5.199921 2.600402 4.761935 5.377904 42 H 5.774104 3.070954 5.747794 4.832155 2.128911 43 H 2.450277 6.817156 11.100259 6.077157 6.606743 44 H 7.961918 6.111723 6.626633 4.581874 3.128245 45 H 4.438190 8.708947 12.648100 6.961352 8.002116 46 H 4.890289 7.381093 10.042027 3.835378 5.959823 47 H 6.784023 10.855442 14.481045 8.411767 9.678724 48 H 7.108611 9.844216 12.288036 6.099642 8.094334 6 7 8 9 10 6 N 0.000000 7 N 5.112185 0.000000 8 N 6.977014 2.255768 0.000000 9 N 7.602104 10.686578 12.799595 0.000000 10 C 3.187339 2.945738 4.381770 10.297852 0.000000 11 C 2.482803 4.439982 5.823802 10.022684 1.556649 12 C 3.560190 2.418866 3.596524 10.362163 1.549720 13 C 4.629044 3.311608 4.122940 11.725955 1.531752 14 C 3.005528 5.364512 6.864052 10.068885 2.546297 15 C 1.296971 4.891885 6.460511 8.860591 2.528489 16 C 5.498539 4.146854 4.286393 12.850340 2.570503 17 C 5.439019 3.599684 4.424597 12.080386 2.544383 18 C 1.375573 5.977292 7.784127 6.859463 4.378861 19 C 6.829915 5.038102 4.734618 14.139418 3.860907 20 C 6.781396 4.586027 4.859872 13.430810 3.839489 21 C 6.055202 2.199263 1.323437 12.334795 3.505942 22 C 2.314529 6.419674 7.936234 7.769220 4.751671 23 C 7.359310 5.197672 4.985568 14.379807 4.327127 24 C 2.448262 6.698713 8.664294 5.391958 5.478802 25 C 6.425622 1.323645 1.353426 11.809838 4.038817 26 C 3.733895 7.902023 9.787768 4.832195 6.777295 27 C 2.826338 6.475987 8.610037 4.833400 5.519661 28 C 4.869048 8.759652 10.727564 3.509554 7.870328 29 C 4.210430 7.492929 9.660763 3.510672 6.812431 30 C 5.062384 8.579538 10.672228 2.592225 7.888507 31 C 6.457100 9.711957 11.821941 1.163351 9.204227 32 H 3.327823 4.926440 5.930668 10.929113 2.141651 33 H 2.984740 2.715732 4.210114 9.390267 2.164435 34 H 4.006481 3.298482 3.917985 11.021422 2.202751 35 H 2.762013 5.289915 7.049366 9.265147 2.817256 36 H 4.038936 5.458575 6.746740 11.018818 2.762238 37 H 3.254795 6.374605 7.828935 10.142564 3.496949 38 H 3.747779 1.949218 4.037704 9.598388 1.929525 39 H 5.196227 3.508274 4.763610 11.353375 2.707017 40 H 7.574478 5.860596 5.259315 14.997495 4.724717 41 H 7.517724 5.178751 5.468240 13.819566 4.711136 42 H 6.390470 3.226984 2.153410 12.946304 3.905670 43 H 3.358200 7.254511 8.675276 7.739535 5.764971 44 H 7.139401 2.102542 2.149113 11.998570 4.873256 45 H 4.092934 8.328543 10.065677 5.636322 7.080223 46 H 2.449496 5.704097 7.892150 5.655193 4.724499 47 H 5.836268 9.723335 11.632871 3.489454 8.857165 48 H 4.844457 7.616755 9.834506 3.491473 7.135369 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063781 0.000000 15 C 1.502587 2.887640 3.853120 2.488858 0.000000 16 C 3.165200 3.069465 1.395165 3.837526 4.485200 17 C 3.556420 3.638537 1.395847 3.606750 4.887928 18 C 3.664612 4.392016 5.858036 4.277847 2.217055 19 C 4.446398 4.371227 2.449705 4.860300 5.826881 20 C 4.736302 4.795442 2.440053 4.672047 6.148680 21 C 4.801586 2.524179 3.399561 5.990554 5.395928 22 C 3.912920 4.496544 6.151306 4.781153 2.437350 23 C 5.072636 5.065338 2.795507 5.186944 6.519530 24 C 4.923101 5.511406 6.978112 5.317733 3.577391 25 C 5.569732 3.464774 4.004736 6.468797 6.134986 26 C 6.153056 6.667069 8.284596 6.581823 4.722002 27 C 5.197012 5.739701 6.963643 5.365281 4.113419 28 C 7.342571 7.790706 9.377598 7.654234 5.969713 29 C 6.558451 7.010497 8.228398 6.631749 5.498995 30 C 7.519751 7.943315 9.356044 7.678947 6.297372 31 C 8.893007 9.265024 10.649488 8.982318 7.707816 32 H 1.094997 2.809819 2.634736 2.155971 2.114427 33 H 2.845450 1.092538 3.455275 4.184008 2.615303 34 H 2.743732 1.088849 2.863498 4.219225 3.066967 35 H 2.162769 4.182371 3.526788 1.090940 2.737021 36 H 2.169427 4.236193 2.690359 1.093214 3.441813 37 H 2.165375 4.704509 4.009722 1.093110 2.733860 38 H 3.224698 2.416606 2.705441 3.781913 3.728797 39 H 3.738425 3.884113 2.130352 3.602687 4.903382 40 H 5.164056 5.049725 3.426894 5.648159 6.477669 41 H 5.618506 5.708879 3.426470 5.373867 7.003759 42 H 4.965355 2.862824 3.707324 6.236382 5.560435 43 H 4.949912 5.357372 7.149926 5.830901 3.498429 44 H 6.419686 4.447501 4.797081 7.182645 6.979109 45 H 6.339450 6.858978 8.567865 6.881396 4.849460 46 H 4.541324 5.121093 6.101669 4.615243 3.704760 47 H 8.284761 8.705065 10.370766 8.626215 6.868525 48 H 7.023317 7.435471 8.466976 6.967723 6.132943 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616033 6.749814 0.000000 19 C 1.385723 2.785943 7.979247 0.000000 20 C 2.761552 1.391879 8.094454 2.428196 0.000000 21 C 3.429713 4.095824 6.828508 4.139474 4.715396 22 C 6.643328 7.240929 1.373288 8.005505 8.520453 23 C 2.370515 2.387892 8.611006 1.388790 1.387889 24 C 7.875252 7.707174 1.467795 9.227324 9.083149 25 C 4.593736 4.088113 7.273528 5.190193 4.735618 26 C 9.101702 9.074446 2.508411 10.468756 10.447212 27 C 8.045003 7.455840 2.477828 9.343376 8.831468 28 C 10.286781 10.054017 3.777594 11.643897 11.437166 29 C 9.360591 8.614050 3.757830 10.638870 9.975596 30 C 10.406337 9.851860 4.267278 11.724816 11.227261 31 C 11.745588 11.060553 5.696125 13.047279 12.423224 32 H 2.754889 3.848764 4.315791 3.986373 4.821231 33 H 4.123029 4.469497 3.599333 5.447252 5.719865 34 H 2.911262 4.165840 4.695178 4.192887 5.161627 35 H 4.560446 3.809853 4.072289 5.582865 4.971194 36 H 3.376465 2.978579 5.339534 4.162200 3.832164 37 H 4.562153 4.610642 4.326316 5.529882 5.567494 38 H 3.982748 2.872303 4.854447 5.031114 4.184330 39 H 3.354378 1.084380 6.522290 3.870260 2.149937 40 H 2.154407 3.869730 8.646838 1.083833 3.414361 41 H 3.846042 2.167133 8.856196 3.403967 1.084588 42 H 3.335970 4.593890 7.095330 3.970962 5.093083 43 H 7.561449 8.276806 2.219178 8.915187 9.544864 44 H 5.474708 4.613422 7.991518 5.950014 5.147254 45 H 9.242329 9.483048 2.740985 10.614339 10.832006 46 H 7.264354 6.481491 2.664157 8.516913 7.845693 47 H 11.229212 11.091930 4.655977 12.595956 12.474302 48 H 9.687002 8.682667 4.627605 10.907043 10.007186 21 22 23 24 25 21 C 0.000000 22 C 6.845031 0.000000 23 C 4.711872 8.830625 0.000000 24 C 7.844054 2.536933 9.742251 0.000000 25 C 2.088776 7.646950 5.229342 7.989446 0.000000 26 C 8.942878 3.031955 11.056214 1.403336 9.161437 27 C 7.959672 3.767483 9.665133 1.403399 7.749099 28 C 9.986217 4.413395 12.144655 2.424900 9.992359 29 C 9.112967 4.950857 10.887358 2.425464 8.710166 30 C 10.065895 5.213673 12.071550 2.799735 9.789977 31 C 11.299370 6.618852 13.330888 4.228608 10.873356 32 H 4.795739 4.234698 4.850850 5.688859 5.923265 33 H 3.249445 3.771212 6.102926 4.611408 3.889070 34 H 2.646913 4.481988 5.145514 5.960071 4.132204 35 H 6.301960 4.868512 5.727044 4.860576 6.450385 36 H 5.962350 5.803521 4.328048 6.373973 6.413515 37 H 6.875233 4.699524 5.950564 5.373719 7.496196 38 H 3.673777 5.579368 5.080081 5.528088 3.133728 39 H 4.563263 7.204531 3.375758 7.307356 4.117124 40 H 4.626071 8.524128 2.163803 9.959953 5.920974 41 H 5.528888 9.387543 2.146254 9.745191 5.216006 42 H 1.080780 6.910123 4.801619 8.229484 3.148696 43 H 7.575072 1.081149 9.802913 2.946124 8.440434 44 H 3.133947 8.478231 5.777487 8.570753 1.081153 45 H 9.127088 2.741342 11.320248 2.164145 9.570413 46 H 7.298380 4.026479 8.742705 2.147549 6.978167 47 H 10.871468 5.079605 13.145593 3.409910 10.937026 48 H 9.411733 5.892247 11.021981 3.410703 8.778706 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811245 6.131953 8.076766 7.510298 8.385449 33 H 5.716860 4.881250 6.806524 6.119106 6.982144 34 H 7.005535 6.401354 8.222855 7.713048 8.537730 35 H 6.182648 4.657991 7.120299 5.838327 6.975612 36 H 7.659286 6.337859 8.712960 7.571428 8.677655 37 H 6.512134 5.578388 7.609185 6.822797 7.747745 38 H 6.868401 5.147636 7.712174 6.221592 7.433815 39 H 8.701822 6.876635 9.572249 7.940960 9.237189 40 H 11.144838 10.183126 12.369367 11.506604 12.538451 41 H 11.132183 9.361907 12.046637 10.424367 11.727790 42 H 9.263516 8.506407 10.389227 9.718008 10.598584 43 H 2.930083 4.310257 4.261861 5.311698 5.293939 44 H 9.745322 8.179918 10.467816 9.022077 10.139182 45 H 1.085407 3.406570 2.133993 3.877639 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784346 0.000000 33 H 8.295839 3.306841 0.000000 34 H 9.899911 2.580931 1.778833 0.000000 35 H 8.215265 3.061753 4.278850 4.722919 0.000000 36 H 9.952615 2.503039 4.740269 4.524234 1.775893 37 H 9.054232 2.485513 4.903854 4.855915 1.774415 38 H 8.597669 4.033056 2.560412 3.472969 3.480696 39 H 10.376848 4.299989 4.507259 4.624594 3.483916 40 H 13.887862 4.520680 6.126479 4.665784 6.465084 41 H 12.858137 5.798300 6.571790 6.165775 5.526637 42 H 11.880141 4.722926 3.644500 2.545671 6.708007 43 H 6.628317 5.173743 4.587993 5.247685 5.931139 44 H 11.127881 6.856597 4.778548 5.183768 7.046707 45 H 4.583594 6.844434 5.935876 7.032731 6.641503 46 H 4.599186 5.558207 4.377907 5.886669 3.815782 47 H 2.672600 8.958696 7.704850 9.070990 8.136045 48 H 2.673289 8.038511 6.602221 8.237611 6.064550 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977289 4.818358 0.000000 39 H 3.115724 4.659046 2.402308 0.000000 40 H 4.978522 6.192724 6.007484 4.954014 0.000000 41 H 4.495347 6.265489 4.738737 2.502602 4.302423 42 H 6.196397 7.013956 4.498290 5.230506 4.220437 43 H 6.849895 5.676924 6.556534 8.259579 9.368190 44 H 7.089113 8.242352 3.652968 4.475308 6.711750 45 H 7.968199 6.712103 7.407097 9.221817 11.202938 46 H 5.510483 4.979239 4.222233 5.847615 9.407410 47 H 9.698092 8.517427 8.749436 10.635272 13.285142 48 H 7.818963 7.243538 6.302838 7.904255 11.831357 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430394 7.574266 0.000000 44 H 5.422326 4.165623 9.274279 0.000000 45 H 11.588941 9.326854 2.285474 10.236626 0.000000 46 H 8.331787 7.908100 4.774928 7.380616 4.298010 47 H 13.104214 11.229856 4.720153 11.421556 2.460726 48 H 10.349787 10.106466 6.331268 8.969720 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865573 0.0629280 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0565883862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0022916325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000001010 -0.000001999 -0.000001165 2 9 0.000000609 -0.000000858 0.000000749 3 9 -0.000000518 0.000000921 0.000001970 4 8 -0.000000472 0.000000708 0.000000281 5 7 0.000000040 -0.000000540 0.000001392 6 7 0.000000216 -0.000000395 -0.000001123 7 7 0.000000256 0.000000611 0.000002403 8 7 0.000000564 0.000000227 0.000003506 9 7 -0.000000550 0.000000692 -0.000002467 10 6 0.000000053 0.000000098 0.000000424 11 6 0.000000077 -0.000000060 -0.000000465 12 6 0.000000523 -0.000000397 0.000000934 13 6 -0.000000150 0.000000214 0.000000849 14 6 -0.000000315 0.000000420 -0.000001001 15 6 0.000000162 -0.000000113 -0.000000762 16 6 0.000000138 -0.000000198 0.000000983 17 6 -0.000000679 0.000001028 0.000001060 18 6 0.000000452 -0.000000813 -0.000001443 19 6 0.000000001 0.000000030 0.000001329 20 6 -0.000000715 0.000001195 0.000001509 21 6 0.000000546 -0.000000764 0.000002526 22 6 0.000000696 -0.000000810 -0.000001400 23 6 -0.000000385 0.000000723 0.000001565 24 6 0.000000195 -0.000000383 -0.000001637 25 6 -0.000000343 -0.000000395 0.000002381 26 6 0.000000282 -0.000000902 -0.000002148 27 6 -0.000000392 0.000000399 -0.000001208 28 6 0.000000203 -0.000000591 -0.000002032 29 6 -0.000000681 0.000000626 -0.000001721 30 6 -0.000000270 0.000000160 -0.000002050 31 6 -0.000000109 0.000000574 -0.000002426 32 1 0.000000256 -0.000000483 -0.000000498 33 1 0.000000431 -0.000000663 0.000000753 34 1 0.000000649 -0.000001034 0.000000788 35 1 -0.000000624 0.000000849 -0.000001037 36 1 -0.000000521 0.000000728 -0.000000743 37 1 -0.000000265 0.000000294 -0.000001651 38 1 -0.000000333 0.000000650 0.000001054 39 1 -0.000000854 0.000001354 0.000001008 40 1 0.000000307 -0.000000361 0.000001448 41 1 -0.000001089 0.000001743 0.000001684 42 1 0.000000776 -0.000001102 0.000002349 43 1 0.000001072 -0.000001714 -0.000001709 44 1 -0.000000286 0.000000691 0.000003281 45 1 0.000000776 -0.000001331 -0.000002355 46 1 -0.000000445 0.000000636 -0.000001051 47 1 0.000000489 -0.000000828 -0.000002677 48 1 -0.000000781 0.000001163 -0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000080 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -2.50D-11 DEPred=-3.05D-12 R= 8.21D+00 Trust test= 8.21D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.95703065D-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= 2.08477941D-03 Quartic linear search produced a step of -0.25343. Iteration 1 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 -0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 -0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 -0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 -0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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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 0.000010 0.000004 NO Predicted change in Energy=-1.466566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756850 -1.645122 2.625599 2 9 0 -3.560390 -0.997033 1.758457 3 9 0 -6.956527 -0.901360 -1.468970 4 8 0 -0.770050 0.266366 -1.211766 5 7 0 -2.127439 1.985369 0.758473 6 7 0 1.553471 -1.072879 0.258500 7 7 0 -1.847181 2.694303 -0.356528 8 7 0 -3.715177 3.485873 0.629624 9 7 0 8.604821 0.948037 -1.738083 10 6 0 -1.495741 -0.219727 -0.106944 11 6 0 -0.874986 -1.587772 0.300822 12 6 0 -1.371162 0.792305 1.060061 13 6 0 -2.971506 -0.418687 -0.465825 14 6 0 -0.802819 -2.540032 -0.894138 15 6 0 0.486440 -1.413584 0.912333 16 6 0 -3.933702 -0.792078 0.472921 17 6 0 -3.419111 -0.217984 -1.772637 18 6 0 2.652048 -0.969269 1.079837 19 6 0 -5.274919 -0.960556 0.167993 20 6 0 -4.754750 -0.376479 -2.130792 21 6 0 -3.248312 2.459348 1.322277 22 6 0 2.407040 -1.242421 2.403196 23 6 0 -5.662741 -0.745291 -1.148059 24 6 0 3.938464 -0.572864 0.494672 25 6 0 -2.827890 3.582711 -0.387778 26 6 0 5.135987 -0.650050 1.222225 27 6 0 3.975525 -0.100950 -0.826483 28 6 0 6.337636 -0.258540 0.653782 29 6 0 5.172037 0.291744 -1.406282 30 6 0 6.360812 0.216203 -0.666413 31 6 0 7.597656 0.619425 -1.257438 32 1 0 -1.535680 -2.012692 1.063677 33 1 0 -0.318998 1.059894 1.182484 34 1 0 -1.749386 0.384417 1.996098 35 1 0 -0.130764 -2.138309 -1.653816 36 1 0 -1.793447 -2.675363 -1.336245 37 1 0 -0.427936 -3.516416 -0.576291 38 1 0 -0.979136 1.217353 -1.286347 39 1 0 -2.686986 0.064233 -2.521120 40 1 0 -5.989053 -1.246871 0.931360 41 1 0 -5.092914 -0.218747 -3.149172 42 1 0 -3.672800 2.036676 2.221857 43 1 0 3.089900 -1.218576 3.241059 44 1 0 -2.894470 4.325758 -1.170299 45 1 0 5.135233 -1.030615 2.238728 46 1 0 3.048610 -0.045279 -1.387289 47 1 0 7.260720 -0.322456 1.220893 48 1 0 5.194319 0.658806 -2.427435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450900 0.000000 3 F 8.764409 4.686063 0.000000 4 O 4.550887 4.266661 6.300971 0.000000 5 N 4.998574 3.456594 6.051017 2.946068 0.000000 6 N 2.562269 5.329840 8.685254 3.058432 4.811647 7 N 5.874067 4.586307 6.346002 2.790434 1.350688 8 N 7.092957 4.625437 5.844507 4.736002 2.188384 9 N 9.346488 12.806305 15.673170 9.414345 11.067531 10 C 3.817421 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112083 6.370908 2.395154 3.813846 12 C 3.594495 2.912423 6.360881 2.408141 1.444407 13 C 4.996167 2.372487 4.137592 2.423249 2.826808 14 C 3.952465 4.125688 6.394044 2.824506 4.996499 15 C 1.749860 4.155270 7.831394 2.985430 4.290562 16 C 5.230964 1.354241 3.594490 3.737268 3.325409 17 C 6.230557 3.618770 3.615596 2.750762 3.595789 18 C 2.537308 6.249455 9.941114 4.299883 5.628202 19 C 6.549098 2.338913 2.347543 4.868564 4.351296 20 C 7.389888 4.115561 2.358248 4.139528 4.563874 21 C 5.881040 3.497744 5.730295 4.168012 1.341226 22 C 1.713114 6.007173 10.138362 5.043638 5.803899 23 C 7.500756 3.595982 1.342097 4.996592 4.856927 24 C 3.976588 7.616422 11.075407 5.078026 6.588576 25 C 7.018620 5.110473 6.190437 3.988960 2.087109 26 C 4.704941 8.719800 12.390908 6.453325 7.740662 27 C 4.966005 8.017163 10.980129 4.775338 6.641610 28 C 6.079132 9.986821 13.477911 7.367157 8.758058 29 C 6.285013 9.377195 12.187268 5.945324 7.799800 30 C 6.760641 10.285047 13.388225 7.151862 8.786959 31 C 8.185523 11.670928 14.634951 8.375276 10.025327 32 H 2.798285 2.369332 6.085635 3.310276 4.053125 33 H 3.249175 3.881922 7.411715 2.562336 2.075271 34 H 3.285805 2.290113 6.385471 3.356102 2.058564 35 H 4.398236 4.970759 6.939399 2.527164 5.177893 36 H 4.823030 3.939042 5.460962 3.117147 5.120725 37 H 3.893271 4.648721 7.089281 3.851014 5.910968 38 H 5.148856 4.564779 6.344407 0.976553 2.467739 39 H 6.424220 4.494874 4.502040 2.330217 3.841821 40 H 6.966796 2.577773 2.610933 5.841307 5.038783 41 H 8.342797 5.199921 2.600402 4.761936 5.377905 42 H 5.774117 3.070955 5.747793 4.832154 2.128912 43 H 2.450277 6.817151 11.100258 6.077164 6.606749 44 H 7.961933 6.111723 6.626633 4.581871 3.128245 45 H 4.438190 8.708941 12.648099 6.961353 8.002107 46 H 4.890289 7.381086 10.042027 3.835374 5.959808 47 H 6.784024 10.855435 14.481044 8.411766 9.678710 48 H 7.108612 9.844207 12.288036 6.099636 8.094314 6 7 8 9 10 6 N 0.000000 7 N 5.112176 0.000000 8 N 6.977005 2.255768 0.000000 9 N 7.602104 10.686556 12.799570 0.000000 10 C 3.187335 2.945738 4.381769 10.297846 0.000000 11 C 2.482803 4.439981 5.823801 10.022684 1.556649 12 C 3.560181 2.418866 3.596524 10.362147 1.549720 13 C 4.629042 3.311610 4.122941 11.725951 1.531752 14 C 3.005531 5.364511 6.864052 10.068891 2.546297 15 C 1.296971 4.891884 6.460510 8.860591 2.528490 16 C 5.498536 4.146856 4.286394 12.850335 2.570503 17 C 5.439019 3.599687 4.424598 12.080386 2.544383 18 C 1.375573 5.977287 7.784121 6.859464 4.378860 19 C 6.829913 5.038105 4.734620 14.139414 3.860907 20 C 6.781397 4.586031 4.859874 13.430811 3.839489 21 C 6.055193 2.199263 1.323437 12.334773 3.505941 22 C 2.314529 6.419678 7.936237 7.769220 4.751674 23 C 7.359310 5.197676 4.985571 14.379806 4.327128 24 C 2.448262 6.698702 8.664282 5.391959 5.478798 25 C 6.425614 1.323645 1.353426 11.809814 4.038815 26 C 3.733895 7.902012 9.787754 4.832195 6.777291 27 C 2.826337 6.475971 8.610020 4.833401 5.519655 28 C 4.869048 8.759636 10.727547 3.509554 7.870324 29 C 4.210429 7.492909 9.660742 3.510672 6.812425 30 C 5.062384 8.579519 10.672207 2.592225 7.888502 31 C 6.457100 9.711936 11.821917 1.163351 9.204221 32 H 3.327823 4.926440 5.930668 10.929113 2.141651 33 H 2.984728 2.715731 4.210114 9.390248 2.164435 34 H 4.006472 3.298482 3.917986 11.021405 2.202751 35 H 2.762018 5.289913 7.049364 9.265154 2.817256 36 H 4.038939 5.458576 6.746741 11.018824 2.762238 37 H 3.254800 6.374604 7.828935 10.142573 3.496948 38 H 3.747774 1.949217 4.037703 9.598376 1.929525 39 H 5.196228 3.508276 4.763610 11.353377 2.707017 40 H 7.574475 5.860598 5.259318 14.997490 4.724718 41 H 7.517726 5.178755 5.468242 13.819569 4.711136 42 H 6.390462 3.226984 2.153410 12.946282 3.905670 43 H 3.358199 7.254518 8.675282 7.739536 5.764975 44 H 7.139392 2.102542 2.149113 11.998544 4.873254 45 H 4.092934 8.328534 10.065666 5.636322 7.080221 46 H 2.449494 5.704081 7.892134 5.655194 4.724493 47 H 5.836269 9.723320 11.632854 3.489455 8.857162 48 H 4.844456 7.616733 9.834482 3.491473 7.135362 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521098 0.000000 14 C 1.529686 3.904662 3.063782 0.000000 15 C 1.502587 2.887638 3.853120 2.488858 0.000000 16 C 3.165200 3.069466 1.395165 3.837529 4.485199 17 C 3.556420 3.638538 1.395847 3.606751 4.887929 18 C 3.664612 4.392010 5.858035 4.277848 2.217055 19 C 4.446397 4.371227 2.449705 4.860303 5.826880 20 C 4.736301 4.795443 2.440053 4.672048 6.148680 21 C 4.801585 2.524179 3.399561 5.990554 5.395927 22 C 3.912919 4.496547 6.151307 4.781151 2.437350 23 C 5.072635 5.065338 2.795507 5.186947 6.519529 24 C 4.923101 5.511396 6.978110 5.317736 3.577391 25 C 5.569730 3.464774 4.004735 6.468794 6.134984 26 C 6.153057 6.667059 8.284594 6.581827 4.722003 27 C 5.197011 5.739688 6.963640 5.365284 4.113418 28 C 7.342572 7.790693 9.377596 7.654238 5.969713 29 C 6.558450 7.010482 8.228394 6.631753 5.498995 30 C 7.519751 7.943301 9.356040 7.678952 6.297372 31 C 8.893007 9.265009 10.649485 8.982324 7.707817 32 H 1.094997 2.809820 2.634734 2.155971 2.114427 33 H 2.845449 1.092538 3.455275 4.184006 2.615302 34 H 2.743731 1.088848 2.863498 4.219225 3.066964 35 H 2.162769 4.182370 3.526789 1.090940 2.737021 36 H 2.169427 4.236193 2.690361 1.093214 3.441812 37 H 2.165375 4.704509 4.009723 1.093110 2.733859 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738425 3.884114 2.130352 3.602686 4.903384 40 H 5.164055 5.049725 3.426894 5.648162 6.477666 41 H 5.618506 5.708880 3.426470 5.373868 7.003760 42 H 4.965355 2.862824 3.707324 6.236383 5.560433 43 H 4.949912 5.357376 7.149928 5.830898 3.498429 44 H 6.419684 4.447500 4.797080 7.182642 6.979108 45 H 6.339451 6.858970 8.567864 6.881400 4.849461 46 H 4.541322 5.121079 6.101666 4.615246 3.704759 47 H 8.284762 8.705053 10.370764 8.626220 6.868526 48 H 7.023316 7.435455 8.466971 6.967728 6.132942 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616030 6.749815 0.000000 19 C 1.385723 2.785943 7.979244 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429714 4.095823 6.828502 4.139474 4.715396 22 C 6.643326 7.240931 1.373288 8.005503 8.520454 23 C 2.370515 2.387892 8.611005 1.388790 1.387889 24 C 7.875248 7.707175 1.467795 9.227321 9.083150 25 C 4.593735 4.088111 7.273523 5.190193 4.735617 26 C 9.101697 9.074446 2.508411 10.468753 10.447212 27 C 8.044998 7.455840 2.477827 9.343373 8.831469 28 C 10.286776 10.054017 3.777594 11.643893 11.437167 29 C 9.360585 8.614050 3.757830 10.638866 9.975597 30 C 10.406332 9.851860 4.267278 11.724813 11.227262 31 C 11.745583 11.060553 5.696126 13.047275 12.423225 32 H 2.754887 3.848761 4.315791 3.986370 4.821228 33 H 4.123029 4.469498 3.599327 5.447253 5.719866 34 H 2.911262 4.165841 4.695170 4.192887 5.161628 35 H 4.560448 3.809855 4.072291 5.582868 4.971197 36 H 3.376468 2.978579 5.339535 4.162204 3.832165 37 H 4.562155 4.610642 4.326317 5.529884 5.567495 38 H 3.982750 2.872307 4.854446 5.031117 4.184334 39 H 3.354378 1.084380 6.522293 3.870260 2.149937 40 H 2.154407 3.869730 8.646834 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335970 4.593890 7.095323 3.970962 5.093082 43 H 7.561447 8.276809 2.219178 8.915184 9.544866 44 H 5.474707 4.613420 7.991514 5.950014 5.147253 45 H 9.242325 9.483049 2.740985 10.614336 10.832007 46 H 7.264349 6.481491 2.664157 8.516910 7.845694 47 H 11.229208 11.091931 4.655977 12.595953 12.474303 48 H 9.686997 8.682666 4.627605 10.907040 10.007187 21 22 23 24 25 21 C 0.000000 22 C 6.845033 0.000000 23 C 4.711872 8.830624 0.000000 24 C 7.844042 2.536933 9.742251 0.000000 25 C 2.088776 7.646955 5.229341 7.989435 0.000000 26 C 8.942865 3.031955 11.056213 1.403336 9.161425 27 C 7.959656 3.767483 9.665132 1.403399 7.749083 28 C 9.986200 4.413395 12.144654 2.424900 9.992343 29 C 9.112947 4.950858 10.887357 2.425464 8.710146 30 C 10.065875 5.213674 12.071549 2.799735 9.789957 31 C 11.299348 6.618853 13.330888 4.228609 10.873334 32 H 4.795740 4.234698 4.850847 5.688859 5.923264 33 H 3.249445 3.771216 6.102927 4.611395 3.889070 34 H 2.646913 4.481987 5.145514 5.960059 4.132205 35 H 6.301959 4.868512 5.727047 4.860580 6.450381 36 H 5.962351 5.803519 4.328052 6.373976 6.413513 37 H 6.875233 4.699519 5.950566 5.373724 7.496193 38 H 3.673776 5.579373 5.080084 5.528083 3.133725 39 H 4.563262 7.204535 3.375758 7.307359 4.117122 40 H 4.626071 8.524124 2.163803 9.959949 5.920974 41 H 5.528888 9.387545 2.146254 9.745194 5.216005 42 H 1.080780 6.910124 4.801618 8.229472 3.148697 43 H 7.575077 1.081149 9.802913 2.946124 8.440442 44 H 3.133947 8.478236 5.777487 8.570742 1.081153 45 H 9.127078 2.741341 11.320247 2.164145 9.570405 46 H 7.298365 4.026480 8.742705 2.147549 6.978151 47 H 10.871452 5.079605 13.145592 3.409910 10.937011 48 H 9.411711 5.892248 11.021980 3.410703 8.778682 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403151 1.402248 0.000000 31 C 3.717541 3.718131 2.451782 2.452175 1.428875 32 H 6.811246 6.131952 8.076767 7.510298 8.385449 33 H 5.716848 4.881233 6.806509 6.119087 6.982127 34 H 7.005523 6.401340 8.222842 7.713032 8.537714 35 H 6.182653 4.657996 7.120305 5.838333 6.975619 36 H 7.659290 6.337863 8.712965 7.571433 8.677660 37 H 6.512139 5.578393 7.609192 6.822804 7.747752 38 H 6.868396 5.147628 7.712167 6.221581 7.433805 39 H 8.701824 6.876637 9.572251 7.940961 9.237191 40 H 11.144833 10.183122 12.369362 11.506599 12.538446 41 H 11.132185 9.361910 12.046639 10.424370 11.727793 42 H 9.263503 8.506392 10.389211 9.717989 10.598565 43 H 2.930083 4.310258 4.261861 5.311699 5.293939 44 H 9.745310 8.179902 10.467800 9.022056 10.139161 45 H 1.085407 3.406570 2.133993 3.877639 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295821 3.306843 0.000000 34 H 9.899895 2.580932 1.778833 0.000000 35 H 8.215272 3.061753 4.278847 4.722918 0.000000 36 H 9.952621 2.503038 4.740268 4.524236 1.775893 37 H 9.054241 2.485513 4.903852 4.855915 1.774415 38 H 8.597658 4.033056 2.560410 3.472968 3.480695 39 H 10.376849 4.299987 4.507260 4.624594 3.483917 40 H 13.887857 4.520677 6.126480 4.665785 6.465087 41 H 12.858140 5.798297 6.571791 6.165776 5.526639 42 H 11.880121 4.722927 3.644501 2.545672 6.708007 43 H 6.628318 5.173742 4.588000 5.247686 5.931137 44 H 11.127857 6.856595 4.778547 5.183768 7.046703 45 H 4.583595 6.844436 5.935867 7.032721 6.641507 46 H 4.599187 5.558206 4.377890 5.886655 3.815786 47 H 2.672600 8.958698 7.704836 9.070977 8.136050 48 H 2.673289 8.038510 6.602200 8.237595 6.064556 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977290 4.818357 0.000000 39 H 3.115723 4.659046 2.402312 0.000000 40 H 4.978527 6.192727 6.007486 4.954014 0.000000 41 H 4.495348 6.265489 4.738741 2.502602 4.302423 42 H 6.196399 7.013957 4.498289 5.230505 4.220437 43 H 6.849892 5.676918 6.556540 8.259584 9.368186 44 H 7.089110 8.242349 3.652965 4.475306 6.711751 45 H 7.968202 6.712108 7.407093 9.221820 11.202934 46 H 5.510487 4.979244 4.222223 5.847617 9.407407 47 H 9.698097 8.517434 8.749429 10.635274 13.285137 48 H 7.818968 7.243546 6.302825 7.904256 11.831353 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430396 7.574269 0.000000 44 H 5.422326 4.165623 9.274288 0.000000 45 H 11.588943 9.326843 2.285472 10.236617 0.000000 46 H 8.331790 7.908085 4.774928 7.380599 4.298010 47 H 13.104217 11.229839 4.720153 11.421540 2.460726 48 H 10.349790 10.106445 6.331270 8.969695 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865570 0.0629281 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0566720889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0023753470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1273 579. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000889 -0.000001454 -0.000001129 2 9 0.000000582 -0.000000838 0.000000704 3 9 -0.000000556 0.000000912 0.000001945 4 8 -0.000000498 0.000000567 0.000000355 5 7 0.000000103 -0.000000522 0.000001791 6 7 0.000000021 -0.000000216 -0.000001070 7 7 -0.000000072 0.000000058 0.000001970 8 7 0.000000263 -0.000000425 0.000003020 9 7 -0.000000608 0.000000672 -0.000002440 10 6 -0.000000010 0.000000064 0.000000418 11 6 0.000000111 -0.000000116 -0.000000494 12 6 0.000000547 -0.000000457 0.000000901 13 6 -0.000000179 0.000000262 0.000000854 14 6 -0.000000347 0.000000394 -0.000000999 15 6 0.000000332 -0.000000540 -0.000000877 16 6 0.000000197 -0.000000182 0.000000966 17 6 -0.000000557 0.000001037 0.000001170 18 6 0.000000315 -0.000000736 -0.000001424 19 6 0.000000068 0.000000023 0.000001361 20 6 -0.000000743 0.000001206 0.000001441 21 6 0.000000737 -0.000000438 0.000002474 22 6 0.000000758 -0.000001200 -0.000001362 23 6 -0.000000377 0.000000714 0.000001636 24 6 0.000000162 -0.000000299 -0.000001632 25 6 -0.000000061 0.000000531 0.000003060 26 6 0.000000574 -0.000000907 -0.000002140 27 6 -0.000000263 0.000000543 -0.000001428 28 6 0.000000226 -0.000000422 -0.000002454 29 6 -0.000000307 0.000000568 -0.000001541 30 6 -0.000000209 0.000000172 -0.000002072 31 6 -0.000000549 0.000000429 -0.000002214 32 1 0.000000303 -0.000000466 -0.000000497 33 1 0.000000467 -0.000000661 0.000000771 34 1 0.000000625 -0.000001006 0.000000781 35 1 -0.000000610 0.000000846 -0.000001038 36 1 -0.000000508 0.000000723 -0.000000754 37 1 -0.000000275 0.000000294 -0.000001670 38 1 -0.000000410 0.000000716 0.000001010 39 1 -0.000000847 0.000001383 0.000000981 40 1 0.000000308 -0.000000363 0.000001442 41 1 -0.000001088 0.000001750 0.000001661 42 1 0.000000827 -0.000001091 0.000002300 43 1 0.000001120 -0.000001740 -0.000001661 44 1 -0.000000288 0.000000653 0.000003280 45 1 0.000000751 -0.000001333 -0.000002263 46 1 -0.000000487 0.000000605 -0.000001068 47 1 0.000000388 -0.000000814 -0.000002655 48 1 -0.000000826 0.000001103 -0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000044 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= -1.00D-11 DEPred=-1.47D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.78723470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 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D103 0.00831 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00546 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12422 -0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000043 0.000004 NO Predicted change in Energy=-2.673589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645131 2.625603 2 9 0 -3.560385 -0.997035 1.758462 3 9 0 -6.956537 -0.901356 -1.468950 4 8 0 -0.770052 0.266336 -1.211781 5 7 0 -2.127423 1.985368 0.758443 6 7 0 1.553466 -1.072886 0.258504 7 7 0 -1.847162 2.694287 -0.356567 8 7 0 -3.715133 3.485901 0.629597 9 7 0 8.604805 0.948085 -1.738066 10 6 0 -1.495740 -0.219742 -0.106952 11 6 0 -0.874990 -1.587785 0.300829 12 6 0 -1.371155 0.792301 1.060043 13 6 0 -2.971508 -0.418699 -0.465825 14 6 0 -0.802826 -2.540059 -0.894122 15 6 0 0.486436 -1.413595 0.912338 16 6 0 -3.933702 -0.792082 0.472927 17 6 0 -3.419118 -0.217997 -1.772635 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960555 0.168006 20 6 0 -4.754760 -0.376487 -2.130784 21 6 0 -3.248279 2.459375 1.322256 22 6 0 2.407037 -1.242423 2.403200 23 6 0 -5.662748 -0.745292 -1.148045 24 6 0 3.938457 -0.572860 0.494676 25 6 0 -2.827854 3.582714 -0.387813 26 6 0 5.135990 -0.650112 1.222205 27 6 0 3.975505 -0.100871 -0.826453 28 6 0 6.337637 -0.258591 0.653765 29 6 0 5.172015 0.291834 -1.406248 30 6 0 6.360800 0.216229 -0.666401 31 6 0 7.597642 0.619463 -1.257424 32 1 0 -1.535684 -2.012695 1.063688 33 1 0 -0.318990 1.059882 1.182468 34 1 0 -1.749387 0.384424 1.996082 35 1 0 -0.130769 -2.138346 -1.653803 36 1 0 -1.793455 -2.675390 -1.336228 37 1 0 -0.427948 -3.516440 -0.576264 38 1 0 -0.979132 1.217324 -1.286369 39 1 0 -2.686996 0.064214 -2.521122 40 1 0 -5.989052 -1.246864 0.931377 41 1 0 -5.092928 -0.218757 -3.149162 42 1 0 -3.672766 2.036719 2.221844 43 1 0 3.089898 -1.218568 3.241062 44 1 0 -2.894429 4.325755 -1.170341 45 1 0 5.135245 -1.030742 2.238684 46 1 0 3.048582 -0.045153 -1.387242 47 1 0 7.260729 -0.322558 1.220857 48 1 0 5.194288 0.658953 -2.427381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764409 4.686063 0.000000 4 O 4.550895 4.266662 6.300970 0.000000 5 N 4.998583 3.456609 6.051016 2.946067 0.000000 6 N 2.562269 5.329830 8.685255 3.058429 4.811632 7 N 5.874074 4.586320 6.346002 2.790431 1.350688 8 N 7.092964 4.625473 5.844538 4.736008 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067485 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112077 6.370911 2.395154 3.813846 12 C 3.594503 2.912428 6.360877 2.408143 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826809 14 C 3.952461 4.125682 6.394054 2.824506 4.996500 15 C 1.749860 4.155262 7.831396 2.985433 4.290559 16 C 5.230962 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595782 18 C 2.537307 6.249444 9.941114 4.299883 5.628187 19 C 6.549096 2.338913 2.347544 4.868563 4.351301 20 C 7.389891 4.115561 2.358248 4.139527 4.563868 21 C 5.881048 3.497778 5.730315 4.168018 1.341225 22 C 1.713114 6.007164 10.138361 5.043643 5.803894 23 C 7.500756 3.595982 1.342097 4.996591 4.856926 24 C 3.976587 7.616410 11.075406 5.078022 6.588551 25 C 7.018628 5.110499 6.190457 3.988965 2.087109 26 C 4.704941 8.719797 12.390909 6.453333 7.740672 27 C 4.966003 8.017140 10.980124 4.775315 6.641538 28 C 6.079131 9.986815 13.477912 7.367161 8.758056 29 C 6.285010 9.377173 12.187264 5.945303 7.799727 30 C 6.760638 10.285032 13.388224 7.151854 8.786920 31 C 8.185520 11.670912 14.634950 8.375267 10.025283 32 H 2.798283 2.369322 6.085636 3.310277 4.053127 33 H 3.249178 3.881922 7.411714 2.562343 2.075272 34 H 3.285819 2.290110 6.385459 3.356103 2.058563 35 H 4.398232 4.970755 6.939411 2.527165 5.177893 36 H 4.823026 3.939038 5.460973 3.117145 5.120728 37 H 3.893263 4.648710 7.089290 3.851015 5.910969 38 H 5.148864 4.564783 6.344407 0.976553 2.467736 39 H 6.424227 4.494874 4.502041 2.330214 3.841810 40 H 6.966792 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377896 42 H 5.774125 3.070996 5.747816 4.832162 2.128911 43 H 2.450279 6.817143 11.100256 6.077168 6.606742 44 H 7.961940 6.111749 6.626657 4.581875 3.128245 45 H 4.438190 8.708945 12.648101 6.961369 8.002148 46 H 4.890286 7.381055 10.042019 3.835333 5.959698 47 H 6.784024 10.855434 14.481047 8.411776 9.678727 48 H 7.108609 9.844179 12.288030 6.099605 8.094214 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686504 12.799500 0.000000 10 C 3.187330 2.945738 4.381781 10.297833 0.000000 11 C 2.482803 4.439980 5.823812 10.022686 1.556649 12 C 3.560168 2.418867 3.596526 10.362116 1.549719 13 C 4.629039 3.311611 4.122964 11.725942 1.531752 14 C 3.005537 5.364511 6.864069 10.068908 2.546298 15 C 1.296971 4.891880 6.460510 8.860591 2.528489 16 C 5.498530 4.146863 4.286428 12.850323 2.570503 17 C 5.439021 3.599679 4.424614 12.080383 2.544383 18 C 1.375573 5.977272 7.784101 6.859463 4.378856 19 C 6.829909 5.038111 4.734657 14.139405 3.860907 20 C 6.781399 4.586025 4.859894 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334713 3.505951 22 C 2.314530 6.419673 7.936225 7.769217 4.751674 23 C 7.359309 5.197676 4.985601 14.379802 4.327127 24 C 2.448262 6.698676 8.664248 5.391958 5.478791 25 C 6.425598 1.323645 1.353425 11.809748 4.038823 26 C 3.733890 7.902021 9.787756 4.832195 6.777295 27 C 2.826344 6.475891 8.609932 4.833400 5.519632 28 C 4.869045 8.759634 10.727534 3.509554 7.870324 29 C 4.210434 7.492827 9.660649 3.510671 6.812403 30 C 5.062384 8.579477 10.672151 2.592225 7.888491 31 C 6.457101 9.711888 11.821852 1.163351 9.204209 32 H 3.327823 4.926440 5.930682 10.929115 2.141651 33 H 2.984711 2.715735 4.210110 9.390214 2.164436 34 H 4.006466 3.298482 3.917984 11.021382 2.202749 35 H 2.762022 5.289912 7.049379 9.265171 2.817257 36 H 4.038943 5.458576 6.746764 11.018840 2.762238 37 H 3.254811 6.374603 7.828951 10.142602 3.496949 38 H 3.747765 1.949212 4.037706 9.598352 1.929526 39 H 5.196232 3.508261 4.763616 11.353376 2.707016 40 H 7.574470 5.860607 5.259358 14.997479 4.724717 41 H 7.517731 5.178745 5.468257 13.819573 4.711136 42 H 6.390450 3.226984 2.153410 12.946225 3.905682 43 H 3.358199 7.254511 8.675265 7.739528 5.764974 44 H 7.139376 2.102542 2.149113 11.998472 4.873261 45 H 4.092924 8.328576 10.065705 5.636323 7.080232 46 H 2.449507 5.703957 7.892010 5.655193 4.724456 47 H 5.836264 9.723338 11.632863 3.489455 8.857167 48 H 4.844464 7.616618 9.834354 3.491472 7.135333 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887636 3.853120 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837528 4.485195 17 C 3.556424 3.638532 1.395847 3.606763 4.887933 18 C 3.664612 4.391999 5.858032 4.277852 2.217055 19 C 4.446397 4.371226 2.449705 4.860306 5.826878 20 C 4.736306 4.795438 2.440052 4.672061 6.148684 21 C 4.801595 2.524180 3.399580 5.990568 5.395927 22 C 3.912920 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065334 2.795507 5.186955 6.519530 24 C 4.923101 5.511378 6.978105 5.317744 3.577391 25 C 5.569737 3.464775 4.004751 6.468805 6.134983 26 C 6.153052 6.667068 8.284596 6.581814 4.721999 27 C 5.197017 5.739635 6.963625 5.365321 4.113422 28 C 7.342568 7.790694 9.377596 7.654232 5.969711 29 C 6.558456 7.010431 8.228379 6.631788 5.498998 30 C 7.519752 7.943274 9.356033 7.678967 6.297372 31 C 8.893008 9.264980 10.649477 8.982340 7.707817 32 H 1.094997 2.809819 2.634734 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184005 2.615295 34 H 2.743731 1.088849 2.863489 4.219224 3.066966 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733860 38 H 3.224698 2.416604 2.705444 3.781913 3.728798 39 H 3.738431 3.884107 2.130352 3.602701 4.903390 40 H 5.164053 5.049725 3.426894 5.648162 6.477662 41 H 5.618512 5.708874 3.426470 5.373883 7.003765 42 H 4.965368 2.862825 3.707344 6.236400 5.560435 43 H 4.949912 5.357372 7.149926 5.830899 3.498429 44 H 6.419690 4.447502 4.797096 7.182652 6.979107 45 H 6.339440 6.859003 8.567871 6.881366 4.849453 46 H 4.541334 5.120997 6.101642 4.615308 3.704766 47 H 8.284756 8.705068 10.370768 8.626203 6.868522 48 H 7.023325 7.435385 8.466951 6.967778 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749817 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429743 4.095834 6.828483 4.139503 4.715409 22 C 6.643321 7.240934 1.373288 8.005498 8.520457 23 C 2.370515 2.387892 8.611004 1.388789 1.387889 24 C 7.875241 7.707175 1.467795 9.227315 9.083150 25 C 4.593759 4.088121 7.273504 5.190218 4.735630 26 C 9.101696 9.074451 2.508411 10.468752 10.447217 27 C 8.044981 7.455832 2.477827 9.343360 8.831465 28 C 10.286774 10.054021 3.777593 11.643891 11.437171 29 C 9.360569 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267278 11.724805 11.227262 31 C 11.745572 11.060551 5.696125 13.047267 12.423224 32 H 2.754883 3.848764 4.315791 3.986368 4.821231 33 H 4.123028 4.469497 3.599311 5.447251 5.719865 34 H 2.911254 4.165830 4.695165 4.192877 5.161615 35 H 4.560450 3.809869 4.072294 5.582873 4.971212 36 H 3.376470 2.978593 5.339538 4.162209 3.832180 37 H 4.562153 4.610654 4.326325 5.529885 5.567508 38 H 3.982753 2.872304 4.854440 5.031119 4.184332 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154406 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.336003 4.593903 7.095306 3.970995 5.093098 43 H 7.561442 8.276810 2.219177 8.915180 9.544867 44 H 5.474731 4.613431 7.991494 5.950041 5.147268 45 H 9.242329 9.483056 2.740983 10.614338 10.832012 46 H 7.264325 6.481477 2.664158 8.516892 7.845685 47 H 11.229209 11.091937 4.655977 12.595954 12.474309 48 H 9.686975 8.682655 4.627605 10.907023 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711893 8.830623 0.000000 24 C 7.844011 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229361 7.989403 0.000000 26 C 8.942868 3.031958 11.056215 1.403336 9.161430 27 C 7.959577 3.767478 9.665124 1.403399 7.748994 28 C 9.986190 4.413396 12.144655 2.424900 9.992334 29 C 9.112865 4.950852 10.887350 2.425464 8.710052 30 C 10.065827 5.213671 12.071546 2.799734 9.789903 31 C 11.299293 6.618849 13.330884 4.228608 10.873272 32 H 4.795752 4.234697 4.850848 5.688859 5.923273 33 H 3.249439 3.771208 6.102925 4.611373 3.889070 34 H 2.646911 4.481990 5.145501 5.960049 4.132204 35 H 6.301971 4.868512 5.727057 4.860587 6.450390 36 H 5.962370 5.803520 4.328062 6.373982 6.413528 37 H 6.875246 4.699521 5.950574 5.373739 7.496203 38 H 3.673778 5.579374 5.080084 5.528071 3.133728 39 H 4.563265 7.204541 3.375758 7.307361 4.117122 40 H 4.626103 8.524118 2.163803 9.959941 5.921002 41 H 5.528897 9.387550 2.146254 9.745197 5.216013 42 H 1.080780 6.910113 4.801642 8.229443 3.148696 43 H 7.575062 1.081149 9.802911 2.946121 8.440429 44 H 3.133947 8.478227 5.777509 8.570708 1.081153 45 H 9.127115 2.741349 11.320250 2.164144 9.570445 46 H 7.298253 4.026473 8.742693 2.147550 6.978021 47 H 10.871462 5.079608 13.145595 3.409910 10.937024 48 H 9.411601 5.892241 11.021970 3.410703 8.778552 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131958 8.076763 7.510304 8.385450 33 H 5.716858 4.881168 6.806510 6.119026 6.982096 34 H 7.005538 6.401297 8.222848 7.712991 8.537695 35 H 6.182638 4.658036 7.120297 5.838371 6.975633 36 H 7.659277 6.337895 8.712958 7.571465 8.677673 37 H 6.512122 5.578450 7.609185 6.822859 7.747777 38 H 6.868404 5.147581 7.712169 6.221536 7.433785 39 H 8.701831 6.876632 9.572257 7.940957 9.237192 40 H 11.144831 10.183107 12.369358 11.506585 12.538436 41 H 11.132191 9.361910 12.046645 10.424371 11.727796 42 H 9.263505 8.506319 10.389200 9.717913 10.598519 43 H 2.930089 4.310247 4.261862 5.311687 5.293932 44 H 9.745315 8.179809 10.467790 9.021956 10.139104 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295788 3.306839 0.000000 34 H 9.899873 2.580931 1.778833 0.000000 35 H 8.215288 3.061753 4.278846 4.722918 0.000000 36 H 9.952636 2.503039 4.740267 4.524234 1.775893 37 H 9.054268 2.485513 4.903849 4.855915 1.774415 38 H 8.597635 4.033055 2.560416 3.472967 3.480697 39 H 10.376849 4.299991 4.507259 4.624583 3.483936 40 H 13.887846 4.520673 6.126478 4.665775 6.465089 41 H 12.858144 5.798302 6.571790 6.165763 5.526658 42 H 11.880068 4.722944 3.644493 2.545670 6.708022 43 H 6.628310 5.173742 4.587991 5.247689 5.931138 44 H 11.127791 6.856604 4.778548 5.183767 7.046713 45 H 4.583596 6.844424 5.935906 7.032759 6.641471 46 H 4.599186 5.558217 4.377790 5.886588 3.815860 47 H 2.672600 8.958692 7.704853 9.070997 8.136031 48 H 2.673289 8.038519 6.602119 8.237536 6.064613 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977289 4.818358 0.000000 39 H 3.115738 4.659062 2.402306 0.000000 40 H 4.978529 6.192725 6.007489 4.954014 0.000000 41 H 4.495365 6.265506 4.738738 2.502602 4.302423 42 H 6.196423 7.013974 4.498292 5.230511 4.220474 43 H 6.849894 5.676921 6.556539 8.259588 9.368179 44 H 7.089125 8.242359 3.652967 4.475307 6.711781 45 H 7.968170 6.712059 7.407118 9.221829 11.202934 46 H 5.510542 4.979335 4.222144 5.847606 9.407387 47 H 9.698080 8.517411 8.749442 10.635282 13.285136 48 H 7.819015 7.243623 6.302761 7.904247 11.831335 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422335 4.165623 9.274274 0.000000 45 H 11.588948 9.326878 2.285494 10.236658 0.000000 46 H 8.331788 7.907984 4.774915 7.380464 4.298010 47 H 13.104224 11.229848 4.720159 11.421553 2.460728 48 H 10.349790 10.106343 6.331255 8.969555 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0567090904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0024124228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3040 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000914 -0.000001304 -0.000000932 2 9 0.000000650 -0.000000884 0.000000904 3 9 -0.000000275 0.000000933 0.000002024 4 8 -0.000000385 0.000000637 0.000000582 5 7 0.000000645 -0.000000334 0.000001729 6 7 0.000000227 -0.000000119 -0.000001185 7 7 -0.000000054 0.000000584 0.000002227 8 7 0.000000480 -0.000000110 0.000003556 9 7 -0.000000428 0.000000747 -0.000002514 10 6 0.000000123 0.000000203 0.000000066 11 6 0.000000032 -0.000000387 -0.000000528 12 6 0.000000279 -0.000000551 0.000001069 13 6 -0.000000145 0.000000212 0.000001021 14 6 -0.000000369 0.000000580 -0.000001018 15 6 0.000000270 -0.000000516 -0.000000881 16 6 -0.000000055 -0.000000138 0.000000751 17 6 -0.000000702 0.000000965 0.000000944 18 6 0.000000367 -0.000000592 -0.000001389 19 6 0.000000182 0.000000012 0.000001426 20 6 -0.000000627 0.000001251 0.000001505 21 6 0.000000027 -0.000000679 0.000002360 22 6 0.000000819 -0.000001381 -0.000001574 23 6 -0.000000735 0.000000675 0.000001512 24 6 0.000000232 -0.000000330 -0.000001556 25 6 0.000000013 -0.000000129 0.000002321 26 6 0.000000218 -0.000000796 -0.000002074 27 6 -0.000000273 0.000000245 -0.000001341 28 6 0.000000267 -0.000000507 -0.000002239 29 6 -0.000000572 0.000000624 -0.000001711 30 6 -0.000000087 0.000000233 -0.000002100 31 6 -0.000000615 0.000000352 -0.000002177 32 1 0.000000293 -0.000000519 -0.000000493 33 1 0.000000457 -0.000000638 0.000000669 34 1 0.000000761 -0.000001019 0.000000918 35 1 -0.000000603 0.000000857 -0.000001058 36 1 -0.000000519 0.000000744 -0.000000742 37 1 -0.000000277 0.000000308 -0.000001628 38 1 -0.000000391 0.000000632 0.000000993 39 1 -0.000000903 0.000001338 0.000000971 40 1 0.000000266 -0.000000355 0.000001416 41 1 -0.000001078 0.000001747 0.000001682 42 1 0.000000884 -0.000001148 0.000002378 43 1 0.000001033 -0.000001818 -0.000001694 44 1 -0.000000303 0.000000695 0.000003286 45 1 0.000000787 -0.000001258 -0.000002357 46 1 -0.000000463 0.000000629 -0.000001042 47 1 0.000000438 -0.000000802 -0.000002644 48 1 -0.000000803 0.000001112 -0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001116 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 0.000000060 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= 3.14D-11 DEPred=-2.67D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.28382466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 -0.00001 -0.00001 1.06478 D12 3.13354 -0.00000 0.00000 -0.00001 -0.00001 3.13353 D13 1.94247 -0.00000 0.00000 -0.00002 -0.00002 1.94245 D14 -2.26213 -0.00000 0.00000 -0.00002 -0.00002 -2.26215 D15 -0.19337 -0.00000 0.00000 -0.00002 -0.00002 -0.19340 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00001 0.00001 -2.99233 D19 0.15688 0.00000 0.00000 0.00001 0.00001 0.15689 D20 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12716 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00001 0.00001 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00001 0.00001 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13142 D28 -0.00969 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13932 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3.13563 D84 -0.00633 -0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00001 -0.00001 -3.12578 D87 3.12984 -0.00000 0.00000 0.00000 0.00000 3.12985 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96348 -0.00000 0.00000 -0.00004 -0.00004 -2.96352 D90 0.18046 -0.00000 0.00000 -0.00005 -0.00005 0.18041 D91 0.19365 -0.00000 0.00000 -0.00005 -0.00005 0.19360 D92 -2.94560 -0.00000 0.00000 -0.00005 -0.00005 -2.94565 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12004 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13262 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.841239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645112 2.625601 2 9 0 -3.560388 -0.997042 1.758456 3 9 0 -6.956529 -0.901362 -1.468967 4 8 0 -0.770050 0.266362 -1.211768 5 7 0 -2.127436 1.985368 0.758469 6 7 0 1.553471 -1.072882 0.258500 7 7 0 -1.847176 2.694301 -0.356532 8 7 0 -3.715168 3.485879 0.629622 9 7 0 8.604820 0.948035 -1.738082 10 6 0 -1.495741 -0.219730 -0.106946 11 6 0 -0.874987 -1.587774 0.300823 12 6 0 -1.371162 0.792303 1.060059 13 6 0 -2.971507 -0.418690 -0.465825 14 6 0 -0.802819 -2.540036 -0.894137 15 6 0 0.486439 -1.413585 0.912333 16 6 0 -3.933702 -0.792084 0.472921 17 6 0 -3.419113 -0.217984 -1.772636 18 6 0 2.652046 -0.969265 1.079838 19 6 0 -5.274918 -0.960561 0.167994 20 6 0 -4.754752 -0.376478 -2.130791 21 6 0 -3.248307 2.459352 1.322275 22 6 0 2.407036 -1.242408 2.403198 23 6 0 -5.662743 -0.745293 -1.148057 24 6 0 3.938463 -0.572861 0.494673 25 6 0 -2.827883 3.582712 -0.387782 26 6 0 5.135987 -0.650061 1.222221 27 6 0 3.975522 -0.100934 -0.826478 28 6 0 6.337636 -0.258551 0.653778 29 6 0 5.172034 0.291758 -1.406277 30 6 0 6.360811 0.216204 -0.666412 31 6 0 7.597655 0.619425 -1.257437 32 1 0 -1.535680 -2.012693 1.063677 33 1 0 -0.318998 1.059889 1.182484 34 1 0 -1.749389 0.384417 1.996095 35 1 0 -0.130762 -2.138315 -1.653814 36 1 0 -1.793447 -2.675367 -1.336245 37 1 0 -0.427938 -3.516420 -0.576288 38 1 0 -0.979136 1.217349 -1.286349 39 1 0 -2.686990 0.064235 -2.521119 40 1 0 -5.989052 -1.246879 0.931361 41 1 0 -5.092918 -0.218743 -3.149169 42 1 0 -3.672795 2.036680 2.221855 43 1 0 3.089895 -1.218556 3.241063 44 1 0 -2.894461 4.325760 -1.170303 45 1 0 5.135235 -1.030638 2.238720 46 1 0 3.048605 -0.045255 -1.387281 47 1 0 7.260722 -0.322477 1.220886 48 1 0 5.194315 0.658828 -2.427428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550884 4.266661 6.300972 0.000000 5 N 4.998566 3.456601 6.051018 2.946067 0.000000 6 N 2.562269 5.329837 8.685255 3.058432 4.811646 7 N 5.874058 4.586314 6.346006 2.790433 1.350688 8 N 7.092948 4.625451 5.844517 4.736003 2.188384 9 N 9.346487 12.806303 15.673170 9.414345 11.067527 10 C 3.817418 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594487 2.912426 6.360880 2.408141 1.444407 13 C 4.996163 2.372487 4.137592 2.423249 2.826809 14 C 3.952468 4.125684 6.394046 2.824506 4.996499 15 C 1.749860 4.155266 7.831394 2.985430 4.290560 16 C 5.230959 1.354242 3.594490 3.737268 3.325413 17 C 6.230556 3.618770 3.615595 2.750763 3.595787 18 C 2.537308 6.249451 9.941113 4.299881 5.628196 19 C 6.549094 2.338913 2.347543 4.868564 4.351299 20 C 7.389886 4.115561 2.358247 4.139528 4.563872 21 C 5.881032 3.497757 5.730300 4.168012 1.341226 22 C 1.713113 6.007167 10.138359 5.043634 5.803888 23 C 7.500753 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616419 11.075407 5.078024 6.588570 25 C 7.018612 5.110484 6.190444 3.988961 2.087109 26 C 4.704941 8.719798 12.390907 6.453326 7.740664 27 C 4.966005 8.017158 10.980128 4.775334 6.641597 28 C 6.079132 9.986819 13.477911 7.367157 8.758058 29 C 6.285012 9.377192 12.187267 5.945321 7.799789 30 C 6.760640 10.285044 13.388225 7.151861 8.786954 31 C 8.185522 11.670925 14.634951 8.375275 10.025322 32 H 2.798286 2.369326 6.085634 3.310276 4.053125 33 H 3.249163 3.881922 7.411715 2.562338 2.075271 34 H 3.285800 2.290113 6.385467 3.356103 2.058564 35 H 4.398237 4.970757 6.939402 2.527165 5.177894 36 H 4.823033 3.939039 5.460963 3.117146 5.120725 37 H 3.893276 4.648714 7.089281 3.851014 5.910968 38 H 5.148852 4.564781 6.344407 0.976553 2.467738 39 H 6.424220 4.494874 4.502040 2.330217 3.841817 40 H 6.966792 2.577773 2.610933 5.841307 5.038788 41 H 8.342796 5.199921 2.600402 4.761936 5.377902 42 H 5.774109 3.070968 5.747797 4.832154 2.128911 43 H 2.450277 6.817144 11.100253 6.077159 6.606735 44 H 7.961924 6.111734 6.626643 4.581872 3.128245 45 H 4.438190 8.708940 12.648098 6.961355 8.002114 46 H 4.890288 7.381080 10.042026 3.835367 5.959788 47 H 6.784023 10.855434 14.481044 8.411768 9.678714 48 H 7.108611 9.844204 12.288036 6.099632 8.094300 6 7 8 9 10 6 N 0.000000 7 N 5.112175 0.000000 8 N 6.977004 2.255768 0.000000 9 N 7.602103 10.686550 12.799562 0.000000 10 C 3.187335 2.945739 4.381772 10.297845 0.000000 11 C 2.482803 4.439982 5.823804 10.022684 1.556649 12 C 3.560181 2.418867 3.596525 10.362146 1.549720 13 C 4.629042 3.311613 4.122948 11.725951 1.531752 14 C 3.005531 5.364512 6.864056 10.068891 2.546297 15 C 1.296971 4.891882 6.460509 8.860590 2.528489 16 C 5.498535 4.146862 4.286406 12.850334 2.570504 17 C 5.439021 3.599686 4.424601 12.080387 2.544383 18 C 1.375573 5.977280 7.784113 6.859463 4.378858 19 C 6.829912 5.038111 4.734633 14.139413 3.860907 20 C 6.781398 4.586031 4.859878 13.430813 3.839489 21 C 6.055192 2.199263 1.323437 12.334767 3.505943 22 C 2.314529 6.419667 7.936224 7.769219 4.751669 23 C 7.359310 5.197679 4.985580 14.379807 4.327128 24 C 2.448262 6.698695 8.664274 5.391958 5.478796 25 C 6.425612 1.323645 1.353426 11.809807 4.038817 26 C 3.733894 7.902012 9.787753 4.832195 6.777292 27 C 2.826339 6.475956 8.610004 4.833400 5.519652 28 C 4.869047 8.759636 10.727544 3.509554 7.870324 29 C 4.210430 7.492896 9.660727 3.510672 6.812422 30 C 5.062383 8.579513 10.672199 2.592225 7.888501 31 C 6.457099 9.711930 11.821908 1.163351 9.204219 32 H 3.327824 4.926441 5.930671 10.929113 2.141651 33 H 2.984727 2.715733 4.210113 9.390247 2.164435 34 H 4.006474 3.298482 3.917985 11.021406 2.202751 35 H 2.762016 5.289915 7.049369 9.265153 2.817257 36 H 4.038938 5.458576 6.746747 11.018823 2.762237 37 H 3.254801 6.374605 7.828939 10.142575 3.496949 38 H 3.747774 1.949216 4.037703 9.598375 1.929525 39 H 5.196231 3.508272 4.763609 11.353379 2.707017 40 H 7.574474 5.860606 5.259333 14.997489 4.724718 41 H 7.517728 5.178754 5.468243 13.819572 4.711136 42 H 6.390461 3.226984 2.153410 12.946276 3.905671 43 H 3.358199 7.254503 8.675264 7.739534 5.764969 44 H 7.139390 2.102542 2.149113 11.998536 4.873256 45 H 4.092932 8.328539 10.065671 5.636322 7.080223 46 H 2.449497 5.704058 7.892111 5.655194 4.724487 47 H 5.836267 9.723323 11.632855 3.489454 8.857163 48 H 4.844458 7.616716 9.834462 3.491473 7.135358 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063783 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837527 4.485197 17 C 3.556422 3.638536 1.395847 3.606755 4.887930 18 C 3.664612 4.392006 5.858033 4.277849 2.217055 19 C 4.446396 4.371227 2.449705 4.860302 5.826878 20 C 4.736303 4.795441 2.440053 4.672052 6.148681 21 C 4.801587 2.524179 3.399565 5.990557 5.395926 22 C 3.912919 4.496538 6.151303 4.781154 2.437350 23 C 5.072636 5.065337 2.795507 5.186948 6.519529 24 C 4.923101 5.511392 6.978109 5.317737 3.577391 25 C 5.569732 3.464774 4.004740 6.468796 6.134983 26 C 6.153055 6.667061 8.284593 6.581823 4.722001 27 C 5.197012 5.739680 6.963637 5.365290 4.113419 28 C 7.342570 7.790695 9.377596 7.654235 5.969712 29 C 6.558452 7.010476 8.228392 6.631758 5.498995 30 C 7.519750 7.943299 9.356040 7.678953 6.297372 31 C 8.893006 9.265007 10.649484 8.982324 7.707816 32 H 1.094997 2.809819 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184006 2.615298 34 H 2.743732 1.088849 2.863495 4.219225 3.066965 35 H 2.162769 4.182370 3.526791 1.090940 2.737021 36 H 2.169427 4.236193 2.690361 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733860 38 H 3.224698 2.416605 2.705443 3.781912 3.728797 39 H 3.738428 3.884112 2.130352 3.602693 4.903386 40 H 5.164054 5.049726 3.426894 5.648160 6.477664 41 H 5.618508 5.708878 3.426470 5.373873 7.003761 42 H 4.965357 2.862823 3.707327 6.236385 5.560432 43 H 4.949911 5.357365 7.149923 5.830902 3.498428 44 H 6.419686 4.447501 4.797085 7.182645 6.979107 45 H 6.339448 6.858976 8.567864 6.881392 4.849459 46 H 4.541325 5.121066 6.101662 4.615256 3.704760 47 H 8.284760 8.705057 10.370764 8.626215 6.868525 48 H 7.023318 7.435446 8.466969 6.967735 6.132943 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616027 6.749815 0.000000 19 C 1.385723 2.785943 7.979242 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429723 4.095824 6.828496 4.139484 4.715397 22 C 6.643322 7.240929 1.373288 8.005498 8.520452 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875246 7.707175 1.467795 9.227319 9.083150 25 C 4.593744 4.088113 7.273515 5.190203 4.735620 26 C 9.101696 9.074447 2.508411 10.468751 10.447213 27 C 8.044995 7.455839 2.477827 9.343371 8.831469 28 C 10.286775 10.054018 3.777594 11.643892 11.437168 29 C 9.360583 8.614050 3.757830 10.638864 9.975597 30 C 10.406330 9.851861 4.267278 11.724811 11.227262 31 C 11.745582 11.060554 5.696125 13.047274 12.423226 32 H 2.754884 3.848762 4.315792 3.986368 4.821229 33 H 4.123029 4.469498 3.599320 5.447253 5.719866 34 H 2.911260 4.165837 4.695169 4.192884 5.161624 35 H 4.560448 3.809861 4.072291 5.582869 4.971203 36 H 3.376467 2.978583 5.339536 4.162203 3.832169 37 H 4.562152 4.610646 4.326321 5.529881 5.567498 38 H 3.982751 2.872306 4.854442 5.031118 4.184333 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646831 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335978 4.593889 7.095317 3.970970 5.093082 43 H 7.561442 8.276805 2.219177 8.915179 9.544862 44 H 5.474717 4.613423 7.991506 5.950025 5.147258 45 H 9.242324 9.483050 2.740985 10.614335 10.832008 46 H 7.264345 6.481489 2.664157 8.516907 7.845693 47 H 11.229208 11.091932 4.655977 12.595952 12.474305 48 H 9.686994 8.682666 4.627605 10.907038 10.007187 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711877 8.830621 0.000000 24 C 7.844035 2.536932 9.742250 0.000000 25 C 2.088776 7.646943 5.229348 7.989427 0.000000 26 C 8.942865 3.031955 11.056213 1.403336 9.161425 27 C 7.959642 3.767482 9.665131 1.403399 7.749066 28 C 9.986200 4.413395 12.144654 2.424900 9.992342 29 C 9.112935 4.950856 10.887356 2.425464 8.710131 30 C 10.065869 5.213673 12.071549 2.799734 9.789949 31 C 11.299342 6.618852 13.330888 4.228608 10.873326 32 H 4.795742 4.234698 4.850846 5.688860 5.923266 33 H 3.249444 3.771204 6.102927 4.611391 3.889071 34 H 2.646912 4.481982 5.145510 5.960059 4.132204 35 H 6.301962 4.868513 5.727050 4.860580 6.450384 36 H 5.962355 5.803521 4.328054 6.373976 6.413516 37 H 6.875236 4.699526 5.950567 5.373728 7.496196 38 H 3.673775 5.579366 5.080084 5.528080 3.133725 39 H 4.563260 7.204535 3.375758 7.307360 4.117118 40 H 4.626082 8.524120 2.163803 9.959947 5.920986 41 H 5.528887 9.387544 2.146254 9.745195 5.216005 42 H 1.080780 6.910113 4.801622 8.229465 3.148697 43 H 7.575061 1.081149 9.802909 2.946123 8.440425 44 H 3.133947 8.478224 5.777496 8.570733 1.081153 45 H 9.127084 2.741344 11.320247 2.164144 9.570410 46 H 7.298345 4.026477 8.742703 2.147549 6.978126 47 H 10.871455 5.079606 13.145592 3.409910 10.937013 48 H 9.411695 5.892246 11.021980 3.410703 8.778662 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811244 6.131954 8.076766 7.510299 8.385449 33 H 5.716849 4.881223 6.806511 6.119080 6.982124 34 H 7.005528 6.401335 8.222846 7.713029 8.537715 35 H 6.182647 4.658001 7.120300 5.838337 6.975618 36 H 7.659286 6.337867 8.712961 7.571436 8.677659 37 H 6.512136 5.578404 7.609189 6.822813 7.747755 38 H 6.868397 5.147620 7.712168 6.221575 7.433803 39 H 8.701826 6.876638 9.572253 7.940963 9.237193 40 H 11.144832 10.183119 12.369360 11.506597 12.538445 41 H 11.132187 9.361911 12.046641 10.424371 11.727794 42 H 9.263503 8.506379 10.389210 9.717977 10.598559 43 H 2.930085 4.310255 4.261862 5.311696 5.293938 44 H 9.745309 8.179884 10.467798 9.022039 10.139152 45 H 1.085407 3.406570 2.133993 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784346 0.000000 33 H 8.295819 3.306841 0.000000 34 H 9.899896 2.580932 1.778833 0.000000 35 H 8.215271 3.061753 4.278847 4.722919 0.000000 36 H 9.952621 2.503039 4.740267 4.524235 1.775893 37 H 9.054243 2.485513 4.903851 4.855916 1.774415 38 H 8.597656 4.033055 2.560413 3.472968 3.480696 39 H 10.376851 4.299989 4.507260 4.624591 3.483926 40 H 13.887855 4.520674 6.126480 4.665782 6.465086 41 H 12.858142 5.798299 6.571791 6.165771 5.526647 42 H 11.880115 4.722929 3.644498 2.545669 6.708009 43 H 6.628316 5.173743 4.587985 5.247679 5.931139 44 H 11.127848 6.856598 4.778549 5.183768 7.046707 45 H 4.583594 6.844433 5.935873 7.032730 6.641498 46 H 4.599187 5.558208 4.377874 5.886646 3.815798 47 H 2.672599 8.958696 7.704840 9.070984 8.136044 48 H 2.673289 8.038512 6.602191 8.237589 6.064564 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115728 4.659053 2.402310 0.000000 40 H 4.978525 6.192723 6.007488 4.954014 0.000000 41 H 4.495353 6.265495 4.738740 2.502601 4.302423 42 H 6.196403 7.013959 4.498288 5.230503 4.220448 43 H 6.849896 5.676927 6.556531 8.259582 9.368180 44 H 7.089114 8.242352 3.652965 4.475304 6.711764 45 H 7.968195 6.712099 7.407097 9.221822 11.202932 46 H 5.510495 4.979262 4.222209 5.847617 9.407403 47 H 9.698091 8.517429 8.749432 10.635277 13.285136 48 H 7.818973 7.243558 6.302817 7.904257 11.831351 41 42 43 44 45 41 H 0.000000 42 H 5.995964 0.000000 43 H 10.430394 7.574254 0.000000 44 H 5.422327 4.165623 9.274270 0.000000 45 H 11.588944 9.326849 2.285479 10.236622 0.000000 46 H 8.331791 7.908067 4.774925 7.380574 4.298010 47 H 13.104219 11.229842 4.720155 11.421542 2.460727 48 H 10.349792 10.106430 6.331266 8.969674 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865569 0.0629281 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568119837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025152485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3040 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000808 -0.000001407 -0.000001221 2 9 0.000000538 -0.000000818 0.000000609 3 9 -0.000000715 0.000000902 0.000001912 4 8 -0.000000509 0.000000600 0.000000277 5 7 0.000000195 -0.000000402 0.000001791 6 7 0.000000020 -0.000000200 -0.000000931 7 7 -0.000000165 -0.000000168 0.000001884 8 7 0.000000135 -0.000000408 0.000002650 9 7 -0.000000630 0.000000672 -0.000002435 10 6 -0.000000080 -0.000000028 0.000000716 11 6 0.000000154 -0.000000039 -0.000000485 12 6 0.000000459 -0.000000456 0.000000815 13 6 -0.000000128 0.000000362 0.000000659 14 6 -0.000000363 0.000000373 -0.000000987 15 6 0.000000273 -0.000000559 -0.000000869 16 6 0.000000311 -0.000000203 0.000001191 17 6 -0.000000539 0.000001036 0.000001204 18 6 0.000000297 -0.000000656 -0.000001397 19 6 -0.000000085 0.000000037 0.000001268 20 6 -0.000000875 0.000001154 0.000001474 21 6 0.000000934 -0.000000523 0.000002497 22 6 0.000000877 -0.000001311 -0.000001426 23 6 -0.000000107 0.000000757 0.000001618 24 6 0.000000040 -0.000000395 -0.000001716 25 6 -0.000000013 0.000000654 0.000003449 26 6 0.000000617 -0.000000763 -0.000002083 27 6 -0.000000283 0.000000408 -0.000001484 28 6 0.000000263 -0.000000465 -0.000002466 29 6 -0.000000331 0.000000590 -0.000001467 30 6 -0.000000236 0.000000162 -0.000002043 31 6 -0.000000424 0.000000480 -0.000002273 32 1 0.000000373 -0.000000527 -0.000000499 33 1 0.000000412 -0.000000600 0.000000713 34 1 0.000000652 -0.000001043 0.000000749 35 1 -0.000000599 0.000000861 -0.000001052 36 1 -0.000000518 0.000000715 -0.000000759 37 1 -0.000000271 0.000000288 -0.000001687 38 1 -0.000000372 0.000000756 0.000000996 39 1 -0.000000818 0.000001366 0.000001003 40 1 0.000000336 -0.000000364 0.000001474 41 1 -0.000001084 0.000001746 0.000001669 42 1 0.000000764 -0.000001046 0.000002382 43 1 0.000001169 -0.000001746 -0.000001663 44 1 -0.000000289 0.000000619 0.000003286 45 1 0.000000730 -0.000001368 -0.000002223 46 1 -0.000000471 0.000000656 -0.000001049 47 1 0.000000388 -0.000000841 -0.000002665 48 1 -0.000000840 0.000001142 -0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003449 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000063 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= -6.23D-11 DEPred=-1.84D-11 R= 3.38D+00 Trust test= 3.38D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.41586118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.205590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645144 2.625603 2 9 0 -3.560381 -0.997027 1.758468 3 9 0 -6.956544 -0.901350 -1.468932 4 8 0 -0.770054 0.266318 -1.211793 5 7 0 -2.127410 1.985368 0.758426 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847149 2.694278 -0.356590 8 7 0 -3.715109 3.485913 0.629578 9 7 0 8.604794 0.948121 -1.738051 10 6 0 -1.495740 -0.219751 -0.106957 11 6 0 -0.874993 -1.587792 0.300830 12 6 0 -1.371148 0.792299 1.060031 13 6 0 -2.971510 -0.418704 -0.465824 14 6 0 -0.802832 -2.540072 -0.894116 15 6 0 0.486434 -1.413603 0.912339 16 6 0 -3.933701 -0.792079 0.472934 17 6 0 -3.419124 -0.218007 -1.772633 18 6 0 2.652040 -0.969279 1.079841 19 6 0 -5.274922 -0.960548 0.168018 20 6 0 -4.754767 -0.376494 -2.130776 21 6 0 -3.248259 2.459387 1.322241 22 6 0 2.407036 -1.242435 2.403199 23 6 0 -5.662753 -0.745290 -1.148032 24 6 0 3.938453 -0.572860 0.494679 25 6 0 -2.827833 3.582714 -0.387836 26 6 0 5.135990 -0.650143 1.222196 27 6 0 3.975495 -0.100832 -0.826437 28 6 0 6.337636 -0.258612 0.653760 29 6 0 5.172003 0.291882 -1.406229 30 6 0 6.360793 0.216247 -0.666393 31 6 0 7.597633 0.619491 -1.257412 32 1 0 -1.535688 -2.012697 1.063691 33 1 0 -0.318981 1.059876 1.182454 34 1 0 -1.749381 0.384429 1.996072 35 1 0 -0.130772 -2.138366 -1.653798 36 1 0 -1.793460 -2.675402 -1.336222 37 1 0 -0.427957 -3.516454 -0.576253 38 1 0 -0.979128 1.217307 -1.286384 39 1 0 -2.687002 0.064197 -2.521124 40 1 0 -5.989051 -1.246851 0.931394 41 1 0 -5.092939 -0.218767 -3.149154 42 1 0 -3.672746 2.036740 2.221833 43 1 0 3.089898 -1.218581 3.241061 44 1 0 -2.894405 4.325751 -1.170368 45 1 0 5.135249 -1.030806 2.238663 46 1 0 3.048568 -0.045090 -1.387218 47 1 0 7.260732 -0.322604 1.220843 48 1 0 5.194271 0.659032 -2.427351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550904 4.266663 6.300970 0.000000 5 N 4.998591 3.456613 6.051016 2.946067 0.000000 6 N 2.562269 5.329825 8.685256 3.058428 4.811620 7 N 5.874084 4.586324 6.346004 2.790429 1.350688 8 N 7.092972 4.625482 5.844546 4.736009 2.188384 9 N 9.346484 12.806276 15.673168 9.414329 11.067451 10 C 3.817431 2.889067 5.669209 1.408384 2.451621 11 C 2.840908 3.112076 6.370912 2.395155 3.813846 12 C 3.594511 2.912429 6.360876 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826810 14 C 3.952457 4.125683 6.394060 2.824504 4.996501 15 C 1.749860 4.155259 7.831396 2.985437 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325419 17 C 6.230565 3.618770 3.615596 2.750760 3.595782 18 C 2.537307 6.249438 9.941114 4.299886 5.628178 19 C 6.549094 2.338913 2.347544 4.868563 4.351302 20 C 7.389893 4.115561 2.358248 4.139526 4.563868 21 C 5.881055 3.497787 5.730321 4.168019 1.341225 22 C 1.713114 6.007159 10.138361 5.043650 5.803895 23 C 7.500755 3.595982 1.342097 4.996591 4.856926 24 C 3.976587 7.616402 11.075406 5.078022 6.588535 25 C 7.018636 5.110507 6.190465 3.988965 2.087108 26 C 4.704941 8.719793 12.390910 6.453338 7.740671 27 C 4.966001 8.017126 10.980122 4.775304 6.641496 28 C 6.079131 9.986810 13.477913 7.367164 8.758048 29 C 6.285008 9.377159 12.187263 5.945292 7.799683 30 C 6.760637 10.285022 13.388224 7.151850 8.786893 31 C 8.185519 11.670901 14.634950 8.375261 10.025252 32 H 2.798282 2.369320 6.085635 3.310277 4.053128 33 H 3.249188 3.881922 7.411713 2.562346 2.075272 34 H 3.285827 2.290109 6.385454 3.356103 2.058563 35 H 4.398228 4.970757 6.939420 2.527164 5.177893 36 H 4.823023 3.939042 5.460980 3.117140 5.120728 37 H 3.893256 4.648711 7.089294 3.851014 5.910970 38 H 5.148872 4.564785 6.344410 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330212 3.841808 40 H 6.966788 2.577771 2.610934 5.841306 5.038793 41 H 8.342804 5.199921 2.600402 4.761933 5.377895 42 H 5.774133 3.071006 5.747821 4.832164 2.128912 43 H 2.450280 6.817138 11.100255 6.077176 6.606744 44 H 7.961949 6.111756 6.626665 4.581875 3.128245 45 H 4.438190 8.708944 12.648102 6.961378 8.002164 46 H 4.890284 7.381037 10.042017 3.835313 5.959639 47 H 6.784024 10.855430 14.481049 8.411782 9.678728 48 H 7.108607 9.844162 12.288029 6.099588 8.094155 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686469 12.799456 0.000000 10 C 3.187325 2.945737 4.381784 10.297823 0.000000 11 C 2.482803 4.439979 5.823815 10.022687 1.556649 12 C 3.560158 2.418867 3.596526 10.362093 1.549719 13 C 4.629037 3.311613 4.122970 11.725936 1.531752 14 C 3.005542 5.364509 6.864073 10.068919 2.546298 15 C 1.296971 4.891879 6.460509 8.860591 2.528489 16 C 5.498527 4.146866 4.286437 12.850316 2.570504 17 C 5.439022 3.599679 4.424619 12.080383 2.544383 18 C 1.375573 5.977264 7.784090 6.859462 4.378854 19 C 6.829908 5.038114 4.734667 14.139399 3.860908 20 C 6.781401 4.586025 4.859901 13.430812 3.839489 21 C 6.055167 2.199263 1.323437 12.334674 3.505954 22 C 2.314530 6.419676 7.936225 7.769215 4.751676 23 C 7.359309 5.197677 4.985609 14.379800 4.327127 24 C 2.448262 6.698659 8.664228 5.391957 5.478786 25 C 6.425586 1.323645 1.353425 11.809705 4.038825 26 C 3.733888 7.902022 9.787753 4.832195 6.777295 27 C 2.826347 6.475845 8.609884 4.833400 5.519619 28 C 4.869044 8.759627 10.727522 3.509554 7.870322 29 C 4.210436 7.492779 9.660595 3.510671 6.812390 30 C 5.062385 8.579448 10.672116 2.592225 7.888483 31 C 6.457101 9.711855 11.821812 1.163351 9.204200 32 H 3.327824 4.926441 5.930686 10.929116 2.141651 33 H 2.984697 2.715736 4.210108 9.390186 2.164437 34 H 4.006456 3.298482 3.917984 11.021359 2.202748 35 H 2.762026 5.289910 7.049382 9.265183 2.817257 36 H 4.038946 5.458574 6.746771 11.018851 2.762237 37 H 3.254819 6.374602 7.828956 10.142622 3.496949 38 H 3.747759 1.949210 4.037707 9.598334 1.929526 39 H 5.196234 3.508260 4.763619 11.353378 2.707016 40 H 7.574467 5.860610 5.259369 14.997472 4.724718 41 H 7.517733 5.178745 5.468262 13.819577 4.711136 42 H 6.390440 3.226984 2.153409 12.946188 3.905685 43 H 3.358199 7.254515 8.675265 7.739524 5.764977 44 H 7.139365 2.102542 2.149113 11.998426 4.873263 45 H 4.092920 8.328594 10.065721 5.636324 7.080237 46 H 2.449513 5.703891 7.891943 5.655193 4.724437 47 H 5.836262 9.723341 11.632862 3.489455 8.857168 48 H 4.844467 7.616552 9.834282 3.491472 7.135315 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519903 2.521095 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069465 1.395166 3.837532 4.485194 17 C 3.556425 3.638531 1.395847 3.606766 4.887934 18 C 3.664611 4.391992 5.858031 4.277854 2.217054 19 C 4.446397 4.371225 2.449705 4.860310 5.826877 20 C 4.736307 4.795436 2.440053 4.672066 6.148686 21 C 4.801597 2.524180 3.399585 5.990572 5.395925 22 C 3.912920 4.496545 6.151307 4.781150 2.437350 23 C 5.072638 5.065333 2.795507 5.186960 6.519530 24 C 4.923101 5.511365 6.978102 5.317749 3.577390 25 C 5.569738 3.464775 4.004757 6.468808 6.134982 26 C 6.153050 6.667068 8.284596 6.581809 4.721997 27 C 5.197019 5.739602 6.963616 5.365340 4.113423 28 C 7.342567 7.790688 9.377595 7.654231 5.969709 29 C 6.558459 7.010398 8.228371 6.631808 5.498999 30 C 7.519752 7.943254 9.356028 7.678976 6.297372 31 C 8.893009 9.264957 10.649471 8.982351 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184003 2.615292 34 H 2.743731 1.088849 2.863487 4.219224 3.066964 35 H 2.162769 4.182368 3.526799 1.090940 2.737021 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009727 1.093110 2.733861 38 H 3.224698 2.416604 2.705446 3.781912 3.728799 39 H 3.738432 3.884106 2.130351 3.602704 4.903392 40 H 5.164053 5.049724 3.426894 5.648166 6.477660 41 H 5.618513 5.708872 3.426470 5.373889 7.003767 42 H 4.965372 2.862826 3.707350 6.236407 5.560434 43 H 4.949913 5.357374 7.149928 5.830898 3.498429 44 H 6.419692 4.447502 4.797101 7.182655 6.979106 45 H 6.339435 6.859015 8.567874 6.881351 4.849449 46 H 4.541339 5.120950 6.101630 4.615340 3.704769 47 H 8.284754 8.705069 10.370769 8.626197 6.868520 48 H 7.023329 7.435342 8.466940 6.967805 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749818 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391880 8.094458 2.428196 0.000000 21 C 3.429751 4.095837 6.828473 4.139511 4.715413 22 C 6.643319 7.240937 1.373287 8.005496 8.520459 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875236 7.707175 1.467795 9.227311 9.083152 25 C 4.593766 4.088126 7.273495 5.190226 4.735636 26 C 9.101695 9.074454 2.508410 10.468750 10.447220 27 C 8.044971 7.455830 2.477827 9.343353 8.831464 28 C 10.286771 10.054024 3.777593 11.643889 11.437174 29 C 9.360559 8.614040 3.757829 10.638847 9.975593 30 C 10.406315 9.851858 4.267277 11.724800 11.227263 31 C 11.745565 11.060551 5.696124 13.047261 12.423226 32 H 2.754881 3.848763 4.315790 3.986367 4.821230 33 H 4.123028 4.469497 3.599301 5.447251 5.719865 34 H 2.911250 4.165827 4.695158 4.192873 5.161611 35 H 4.560455 3.809876 4.072295 5.582880 4.971221 36 H 3.376475 2.978595 5.339540 4.162215 3.832185 37 H 4.562155 4.610657 4.326330 5.529888 5.567511 38 H 3.982755 2.872307 4.854437 5.031121 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154406 3.869730 8.646823 1.083833 3.414361 41 H 3.846043 2.167134 8.856205 3.403966 1.084588 42 H 3.336011 4.593906 7.095296 3.971003 5.093101 43 H 7.561440 8.276813 2.219176 8.915177 9.544869 44 H 5.474739 4.613436 7.991485 5.950049 5.147275 45 H 9.242329 9.483060 2.740982 10.614338 10.832015 46 H 7.264312 6.481472 2.664158 8.516883 7.845683 47 H 11.229208 11.091941 4.655976 12.595953 12.474313 48 H 9.686963 8.682650 4.627605 10.907014 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711899 8.830622 0.000000 24 C 7.843992 2.536931 9.742248 0.000000 25 C 2.088776 7.646947 5.229369 7.989384 0.000000 26 C 8.942865 3.031958 11.056215 1.403336 9.161429 27 C 7.959533 3.767475 9.665121 1.403399 7.748945 28 C 9.986179 4.413396 12.144655 2.424900 9.992324 29 C 9.112817 4.950850 10.887347 2.425463 8.709999 30 C 10.065795 5.213669 12.071545 2.799734 9.789869 31 C 11.299257 6.618847 13.330883 4.228607 10.873233 32 H 4.795757 4.234697 4.850846 5.688859 5.923276 33 H 3.249438 3.771210 6.102925 4.611356 3.889070 34 H 2.646911 4.481990 5.145497 5.960037 4.132204 35 H 6.301974 4.868510 5.727065 4.860592 6.450392 36 H 5.962376 5.803519 4.328069 6.373987 6.413532 37 H 6.875251 4.699519 5.950578 5.373748 7.496206 38 H 3.673778 5.579378 5.080087 5.528063 3.133728 39 H 4.563266 7.204545 3.375758 7.307364 4.117125 40 H 4.626111 8.524114 2.163803 9.959936 5.921011 41 H 5.528900 9.387553 2.146254 9.745201 5.216018 42 H 1.080780 6.910111 4.801647 8.229425 3.148696 43 H 7.575062 1.081149 9.802910 2.946119 8.440431 44 H 3.133947 8.478228 5.777517 8.570690 1.081153 45 H 9.127130 2.741351 11.320251 2.164144 9.570462 46 H 7.298192 4.026470 8.742688 2.147550 6.977952 47 H 10.871461 5.079609 13.145597 3.409910 10.937024 48 H 9.411537 5.892238 11.021966 3.410702 8.778479 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510306 8.385451 33 H 5.716857 4.881127 6.806503 6.118986 6.982072 34 H 7.005538 6.401268 8.222843 7.712961 8.537677 35 H 6.182632 4.658057 7.120295 5.838391 6.975642 36 H 7.659273 6.337912 8.712957 7.571483 8.677681 37 H 6.512117 5.578481 7.609186 6.822890 7.747794 38 H 6.868407 5.147555 7.712167 6.221509 7.433771 39 H 8.701836 6.876632 9.572262 7.940957 9.237194 40 H 11.144828 10.183099 12.369354 11.506577 12.538430 41 H 11.132196 9.361913 12.046650 10.424374 11.727801 42 H 9.263502 8.506277 10.389189 9.717868 10.598488 43 H 2.930091 4.310242 4.261862 5.311681 5.293929 44 H 9.745314 8.179759 10.467780 9.021899 10.139068 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295761 3.306839 0.000000 34 H 9.899852 2.580932 1.778833 0.000000 35 H 8.215299 3.061753 4.278843 4.722917 0.000000 36 H 9.952646 2.503040 4.740266 4.524234 1.775893 37 H 9.054287 2.485512 4.903848 4.855915 1.774415 38 H 8.597618 4.033056 2.560417 3.472966 3.480696 39 H 10.376851 4.299990 4.507260 4.624580 3.483942 40 H 13.887840 4.520671 6.126477 4.665771 6.465095 41 H 12.858148 5.798300 6.571790 6.165759 5.526667 42 H 11.880033 4.722950 3.644491 2.545670 6.708026 43 H 6.628306 5.173742 4.587994 5.247691 5.931136 44 H 11.127749 6.856607 4.778548 5.183767 7.046714 45 H 4.583596 6.844419 5.935921 7.032771 6.641455 46 H 4.599186 5.558222 4.377733 5.886548 3.815897 47 H 2.672600 8.958690 7.704854 9.070998 8.136024 48 H 2.673288 8.038523 6.602068 8.237498 6.064643 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115737 4.659064 2.402308 0.000000 40 H 4.978537 6.192727 6.007491 4.954014 0.000000 41 H 4.495369 6.265510 4.738741 2.502603 4.302423 42 H 6.196432 7.013980 4.498293 5.230512 4.220483 43 H 6.849893 5.676919 6.556545 8.259593 9.368174 44 H 7.089128 8.242361 3.652967 4.475310 6.711790 45 H 7.968156 6.712038 7.407130 9.221834 11.202932 46 H 5.510569 4.979382 4.222102 5.847602 9.407377 47 H 9.698074 8.517404 8.749446 10.635288 13.285134 48 H 7.819041 7.243665 6.302723 7.904245 11.831325 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422341 4.165622 9.274276 0.000000 45 H 11.588952 9.326892 2.285503 10.236677 0.000000 46 H 8.331789 7.907928 4.774909 7.380393 4.298010 47 H 13.104230 11.229846 4.720160 11.421554 2.460729 48 H 10.349793 10.106284 6.331248 8.969477 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569012628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026046165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3190 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000931 -0.000001401 -0.000001038 2 9 0.000000673 -0.000000870 0.000000829 3 9 -0.000000225 0.000000937 0.000002036 4 8 -0.000000314 0.000000648 0.000000702 5 7 0.000000828 -0.000000479 0.000001698 6 7 0.000000084 -0.000000177 -0.000001199 7 7 -0.000000014 0.000000693 0.000002604 8 7 0.000000709 0.000000199 0.000003626 9 7 -0.000000505 0.000000721 -0.000002470 10 6 0.000000028 0.000000256 0.000000061 11 6 0.000000093 -0.000000319 -0.000000379 12 6 0.000000210 -0.000000579 0.000001035 13 6 -0.000000156 0.000000202 0.000001087 14 6 -0.000000344 0.000000612 -0.000001042 15 6 0.000000202 -0.000000451 -0.000000888 16 6 0.000000006 -0.000000134 0.000000764 17 6 -0.000000683 0.000000931 0.000000974 18 6 0.000000516 -0.000000649 -0.000001387 19 6 0.000000230 0.000000003 0.000001457 20 6 -0.000000597 0.000001274 0.000001457 21 6 -0.000000062 -0.000000760 0.000002165 22 6 0.000000756 -0.000001286 -0.000001569 23 6 -0.000000857 0.000000659 0.000001514 24 6 0.000000100 -0.000000332 -0.000001595 25 6 -0.000000349 -0.000000315 0.000002078 26 6 0.000000294 -0.000000793 -0.000002048 27 6 -0.000000179 0.000000259 -0.000001381 28 6 0.000000325 -0.000000509 -0.000002232 29 6 -0.000000673 0.000000620 -0.000001752 30 6 -0.000000284 0.000000176 -0.000001988 31 6 -0.000000337 0.000000439 -0.000002315 32 1 0.000000298 -0.000000521 -0.000000539 33 1 0.000000464 -0.000000673 0.000000653 34 1 0.000000809 -0.000000951 0.000000902 35 1 -0.000000618 0.000000829 -0.000001064 36 1 -0.000000519 0.000000736 -0.000000750 37 1 -0.000000274 0.000000297 -0.000001632 38 1 -0.000000454 0.000000587 0.000000973 39 1 -0.000000913 0.000001362 0.000000931 40 1 0.000000245 -0.000000352 0.000001405 41 1 -0.000001070 0.000001746 0.000001670 42 1 0.000000905 -0.000001190 0.000002415 43 1 0.000001032 -0.000001821 -0.000001636 44 1 -0.000000281 0.000000702 0.000003302 45 1 0.000000803 -0.000001265 -0.000002325 46 1 -0.000000480 0.000000636 -0.000001039 47 1 0.000000432 -0.000000825 -0.000002649 48 1 -0.000000784 0.000001131 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000073 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= 8.19D-11 DEPred=-4.21D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.82753578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477947D-03 Quartic linear search produced a step of -0.86974. Iteration 1 RMS(Cart)= 0.00005331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 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0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.86053 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-0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00001 -0.00000 -0.00001 0.02389 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00001 -0.00000 -0.00001 -3.12004 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00001 0.00000 0.00001 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.556642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645129 2.625599 2 9 0 -3.560387 -0.997034 1.758459 3 9 0 -6.956532 -0.901355 -1.468959 4 8 0 -0.770052 0.266354 -1.211773 5 7 0 -2.127429 1.985369 0.758463 6 7 0 1.553468 -1.072881 0.258501 7 7 0 -1.847169 2.694298 -0.356541 8 7 0 -3.715158 3.485882 0.629612 9 7 0 8.604813 0.948058 -1.738075 10 6 0 -1.495740 -0.219734 -0.106948 11 6 0 -0.874988 -1.587778 0.300823 12 6 0 -1.371157 0.792302 1.060054 13 6 0 -2.971507 -0.418691 -0.465824 14 6 0 -0.802822 -2.540043 -0.894135 15 6 0 0.486438 -1.413591 0.912333 16 6 0 -3.933702 -0.792079 0.472925 17 6 0 -3.419115 -0.217987 -1.772635 18 6 0 2.652045 -0.969272 1.079838 19 6 0 -5.274919 -0.960554 0.168000 20 6 0 -4.754755 -0.376479 -2.130787 21 6 0 -3.248298 2.459356 1.322267 22 6 0 2.407038 -1.242427 2.403196 23 6 0 -5.662745 -0.745289 -1.148051 24 6 0 3.938461 -0.572862 0.494674 25 6 0 -2.827872 3.582713 -0.387790 26 6 0 5.135986 -0.650064 1.222221 27 6 0 3.975518 -0.100928 -0.826474 28 6 0 6.337634 -0.258549 0.653779 29 6 0 5.172029 0.291771 -1.406271 30 6 0 6.360807 0.216215 -0.666408 31 6 0 7.597649 0.619442 -1.257432 32 1 0 -1.535682 -2.012694 1.063678 33 1 0 -0.318992 1.059886 1.182477 34 1 0 -1.749384 0.384419 1.996092 35 1 0 -0.130765 -2.138323 -1.653813 36 1 0 -1.793450 -2.675373 -1.336242 37 1 0 -0.427942 -3.516426 -0.576284 38 1 0 -0.979134 1.217341 -1.286356 39 1 0 -2.686992 0.064227 -2.521120 40 1 0 -5.989052 -1.246867 0.931369 41 1 0 -5.092922 -0.218747 -3.149166 42 1 0 -3.672788 2.036688 2.221848 43 1 0 3.089899 -1.218582 3.241059 44 1 0 -2.894448 4.325759 -1.170313 45 1 0 5.135235 -1.030647 2.238717 46 1 0 3.048600 -0.045245 -1.387276 47 1 0 7.260720 -0.322477 1.220885 48 1 0 5.194308 0.658848 -2.427419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550891 4.266661 6.300970 0.000000 5 N 4.998577 3.456601 6.051018 2.946068 0.000000 6 N 2.562269 5.329835 8.685255 3.058431 4.811638 7 N 5.874069 4.586314 6.346006 2.790433 1.350688 8 N 7.092960 4.625450 5.844515 4.736002 2.188384 9 N 9.346487 12.806296 15.673169 9.414340 11.067508 10 C 3.817423 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112081 6.370909 2.395154 3.813846 12 C 3.594497 2.912425 6.360880 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423248 2.826809 14 C 3.952464 4.125687 6.394049 2.824505 4.996500 15 C 1.749860 4.155266 7.831395 2.985432 4.290560 16 C 5.230962 1.354241 3.594490 3.737268 3.325413 17 C 6.230559 3.618770 3.615596 2.750761 3.595787 18 C 2.537308 6.249449 9.941114 4.299884 5.628193 19 C 6.549096 2.338913 2.347543 4.868563 4.351299 20 C 7.389889 4.115561 2.358248 4.139527 4.563872 21 C 5.881043 3.497756 5.730298 4.168012 1.341226 22 C 1.713114 6.007168 10.138361 5.043642 5.803896 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976588 7.616416 11.075407 5.078025 6.588562 25 C 7.018622 5.110484 6.190447 3.988961 2.087109 26 C 4.704941 8.719796 12.390908 6.453327 7.740658 27 C 4.966005 8.017154 10.980127 4.775331 6.641583 28 C 6.079132 9.986816 13.477911 7.367157 8.758049 29 C 6.285012 9.377186 12.187267 5.945317 7.799771 30 C 6.760640 10.285039 13.388225 7.151858 8.786940 31 C 8.185522 11.670920 14.634950 8.375272 10.025305 32 H 2.798284 2.369328 6.085634 3.310276 4.053126 33 H 3.249176 3.881922 7.411715 2.562339 2.075271 34 H 3.285809 2.290112 6.385467 3.356103 2.058564 35 H 4.398234 4.970759 6.939406 2.527164 5.177893 36 H 4.823029 3.939043 5.460967 3.117144 5.120726 37 H 3.893268 4.648717 7.089285 3.851014 5.910969 38 H 5.148860 4.564781 6.344408 0.976553 2.467738 39 H 6.424223 4.494874 4.502040 2.330215 3.841817 40 H 6.966793 2.577772 2.610933 5.841306 5.038787 41 H 8.342798 5.199921 2.600402 4.761934 5.377902 42 H 5.774120 3.070966 5.747794 4.832154 2.128911 43 H 2.450277 6.817147 11.100256 6.077168 6.606747 44 H 7.961935 6.111735 6.626646 4.581872 3.128245 45 H 4.438190 8.708939 12.648099 6.961358 8.002112 46 H 4.890288 7.381075 10.042025 3.835362 5.959771 47 H 6.784024 10.855431 14.481044 8.411769 9.678706 48 H 7.108611 9.844197 12.288035 6.099626 8.094278 6 7 8 9 10 6 N 0.000000 7 N 5.112166 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602103 10.686529 12.799538 0.000000 10 C 3.187332 2.945739 4.381772 10.297839 0.000000 11 C 2.482803 4.439981 5.823804 10.022684 1.556649 12 C 3.560173 2.418866 3.596525 10.362132 1.549720 13 C 4.629040 3.311613 4.122946 11.725946 1.531752 14 C 3.005534 5.364512 6.864056 10.068897 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498533 4.146861 4.286405 12.850329 2.570504 17 C 5.439020 3.599686 4.424599 12.080385 2.544383 18 C 1.375573 5.977278 7.784111 6.859463 4.378858 19 C 6.829911 5.038111 4.734631 14.139409 3.860907 20 C 6.781398 4.586031 4.859876 13.430811 3.839489 21 C 6.055184 2.199263 1.323437 12.334746 3.505943 22 C 2.314529 6.419675 7.936233 7.769219 4.751674 23 C 7.359310 5.197679 4.985578 14.379804 4.327128 24 C 2.448262 6.698687 8.664265 5.391958 5.478794 25 C 6.425604 1.323645 1.353426 11.809782 4.038818 26 C 3.733894 7.902006 9.787747 4.832195 6.777291 27 C 2.826339 6.475940 8.609988 4.833400 5.519647 28 C 4.869048 8.759626 10.727534 3.509554 7.870322 29 C 4.210430 7.492877 9.660707 3.510671 6.812417 30 C 5.062384 8.579497 10.672181 2.592225 7.888496 31 C 6.457100 9.711911 11.821887 1.163351 9.204214 32 H 3.327823 4.926441 5.930672 10.929113 2.141651 33 H 2.984717 2.715732 4.210114 9.390231 2.164435 34 H 4.006467 3.298482 3.917985 11.021392 2.202751 35 H 2.762020 5.289913 7.049368 9.265160 2.817256 36 H 4.038941 5.458577 6.746747 11.018829 2.762238 37 H 3.254806 6.374605 7.828939 10.142585 3.496949 38 H 3.747769 1.949215 4.037702 9.598364 1.929526 39 H 5.196230 3.508273 4.763608 11.353377 2.707017 40 H 7.574473 5.860605 5.259331 14.997484 4.724718 41 H 7.517728 5.178754 5.468242 13.819571 4.711136 42 H 6.390454 3.226984 2.153410 12.946258 3.905671 43 H 3.358199 7.254515 8.675278 7.739534 5.764975 44 H 7.139383 2.102542 2.149113 11.998509 4.873257 45 H 4.092932 8.328538 10.065670 5.636322 7.080223 46 H 2.449498 5.704040 7.892093 5.655193 4.724481 47 H 5.836267 9.723315 11.632846 3.489454 8.857161 48 H 4.844458 7.616691 9.834437 3.491473 7.135351 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485197 17 C 3.556422 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392004 5.858034 4.277850 2.217055 19 C 4.446397 4.371227 2.449705 4.860305 5.826878 20 C 4.736303 4.795441 2.440053 4.672054 6.148682 21 C 4.801587 2.524179 3.399564 5.990557 5.395926 22 C 3.912919 4.496545 6.151307 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511386 6.978107 5.317739 3.577391 25 C 5.569732 3.464774 4.004742 6.468798 6.134983 26 C 6.153056 6.667056 8.284593 6.581825 4.722002 27 C 5.197012 5.739668 6.963635 5.365296 4.113419 28 C 7.342571 7.790688 9.377594 7.654239 5.969713 29 C 6.558452 7.010462 8.228389 6.631764 5.498995 30 C 7.519751 7.943287 9.356037 7.678958 6.297372 31 C 8.893007 9.264994 10.649481 8.982330 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615298 34 H 2.743732 1.088849 2.863495 4.219225 3.066964 35 H 2.162769 4.182369 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738427 3.884111 2.130352 3.602693 4.903387 40 H 5.164055 5.049725 3.426894 5.648163 6.477664 41 H 5.618508 5.708877 3.426470 5.373875 7.003762 42 H 4.965357 2.862824 3.707326 6.236386 5.560432 43 H 4.949912 5.357375 7.149927 5.830898 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979107 45 H 6.339449 6.858975 8.567865 6.881392 4.849459 46 H 4.541325 5.121052 6.101658 4.615264 3.704760 47 H 8.284760 8.705051 10.370763 8.626218 6.868525 48 H 7.023318 7.435430 8.466965 6.967743 6.132943 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616027 6.749816 0.000000 19 C 1.385723 2.785943 7.979242 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429722 4.095823 6.828493 4.139482 4.715396 22 C 6.643324 7.240932 1.373288 8.005500 8.520455 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875244 7.707175 1.467795 9.227318 9.083150 25 C 4.593746 4.088115 7.273513 5.190204 4.735623 26 C 9.101695 9.074448 2.508411 10.468751 10.447214 27 C 8.044992 7.455838 2.477827 9.343368 8.831469 28 C 10.286773 10.054018 3.777594 11.643891 11.437168 29 C 9.360579 8.614048 3.757830 10.638861 9.975597 30 C 10.406327 9.851859 4.267278 11.724809 11.227262 31 C 11.745577 11.060552 5.696125 13.047271 12.423225 32 H 2.754885 3.848762 4.315791 3.986369 4.821228 33 H 4.123029 4.469497 3.599317 5.447252 5.719865 34 H 2.911259 4.165836 4.695165 4.192884 5.161623 35 H 4.560451 3.809862 4.072292 5.582872 4.971205 36 H 3.376470 2.978585 5.339537 4.162207 3.832172 37 H 4.562155 4.610647 4.326322 5.529885 5.567500 38 H 3.982752 2.872307 4.854442 5.031119 4.184334 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646830 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335976 4.593888 7.095315 3.970967 5.093080 43 H 7.561445 8.276810 2.219177 8.915182 9.544867 44 H 5.474719 4.613425 7.991503 5.950027 5.147261 45 H 9.242324 9.483051 2.740985 10.614335 10.832009 46 H 7.264341 6.481488 2.664157 8.516904 7.845692 47 H 11.229206 11.091932 4.655977 12.595951 12.474305 48 H 9.686989 8.682663 4.627605 10.907034 10.007185 21 22 23 24 25 21 C 0.000000 22 C 6.845030 0.000000 23 C 4.711876 8.830623 0.000000 24 C 7.844027 2.536933 9.742250 0.000000 25 C 2.088776 7.646951 5.229350 7.989418 0.000000 26 C 8.942859 3.031955 11.056213 1.403336 9.161417 27 C 7.959627 3.767482 9.665130 1.403399 7.749049 28 C 9.986190 4.413395 12.144653 2.424900 9.992330 29 C 9.112917 4.950856 10.887355 2.425464 8.710110 30 C 10.065853 5.213673 12.071548 2.799735 9.789931 31 C 11.299323 6.618852 13.330886 4.228608 10.873304 32 H 4.795743 4.234698 4.850846 5.688859 5.923268 33 H 3.249444 3.771213 6.102927 4.611382 3.889070 34 H 2.646913 4.481987 5.145509 5.960052 4.132205 35 H 6.301961 4.868511 5.727053 4.860583 6.450384 36 H 5.962356 5.803519 4.328057 6.373979 6.413519 37 H 6.875236 4.699520 5.950570 5.373732 7.496197 38 H 3.673775 5.579374 5.080085 5.528077 3.133725 39 H 4.563259 7.204538 3.375758 7.307360 4.117121 40 H 4.626081 8.524121 2.163803 9.959945 5.920987 41 H 5.528886 9.387547 2.146254 9.745196 5.216008 42 H 1.080780 6.910121 4.801619 8.229458 3.148696 43 H 7.575073 1.081149 9.802912 2.946123 8.440438 44 H 3.133947 8.478232 5.777498 8.570724 1.081153 45 H 9.127082 2.741343 11.320247 2.164145 9.570407 46 H 7.298328 4.026478 8.742701 2.147549 6.978107 47 H 10.871446 5.079606 13.145592 3.409910 10.937003 48 H 9.411672 5.892246 11.021978 3.410703 8.778635 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811245 6.131954 8.076766 7.510300 8.385450 33 H 5.716844 4.881208 6.806502 6.119063 6.982111 34 H 7.005523 6.401324 8.222838 7.713016 8.537704 35 H 6.182650 4.658008 7.120304 5.838344 6.975624 36 H 7.659288 6.337873 8.712965 7.571443 8.677665 37 H 6.512138 5.578413 7.609194 6.822823 7.747763 38 H 6.868395 5.147611 7.712163 6.221564 7.433795 39 H 8.701827 6.876637 9.572253 7.940961 9.237192 40 H 11.144831 10.183116 12.369358 11.506594 12.538441 41 H 11.132188 9.361911 12.046642 10.424371 11.727795 42 H 9.263498 8.506365 10.389201 9.717961 10.598545 43 H 2.930084 4.310256 4.261862 5.311696 5.293938 44 H 9.745302 8.179866 10.467786 9.022017 10.139133 45 H 1.085407 3.406570 2.133994 3.877639 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295804 3.306842 0.000000 34 H 9.899883 2.580933 1.778833 0.000000 35 H 8.215277 3.061753 4.278845 4.722918 0.000000 36 H 9.952626 2.503039 4.740267 4.524236 1.775893 37 H 9.054252 2.485513 4.903850 4.855916 1.774415 38 H 8.597646 4.033056 2.560413 3.472968 3.480695 39 H 10.376850 4.299988 4.507259 4.624590 3.483926 40 H 13.887851 4.520675 6.126479 4.665781 6.465090 41 H 12.858142 5.798298 6.571791 6.165771 5.526649 42 H 11.880098 4.722931 3.644500 2.545671 6.708009 43 H 6.628315 5.173742 4.587997 5.247687 5.931136 44 H 11.127825 6.856599 4.778547 5.183768 7.046706 45 H 4.583594 6.844433 5.935871 7.032727 6.641498 46 H 4.599186 5.558208 4.377857 5.886632 3.815807 47 H 2.672599 8.958697 7.704833 9.070977 8.136046 48 H 2.673289 8.038512 6.602171 8.237574 6.064573 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818357 0.000000 39 H 3.115728 4.659052 2.402310 0.000000 40 H 4.978530 6.192727 6.007488 4.954014 0.000000 41 H 4.495355 6.265496 4.738741 2.502602 4.302423 42 H 6.196404 7.013961 4.498288 5.230501 4.220445 43 H 6.849892 5.676919 6.556541 8.259587 9.368182 44 H 7.089116 8.242353 3.652965 4.475306 6.711766 45 H 7.968195 6.712099 7.407097 9.221823 11.202932 46 H 5.510502 4.979272 4.222197 5.847615 9.407400 47 H 9.698094 8.517433 8.749428 10.635277 13.285134 48 H 7.818981 7.243570 6.302803 7.904254 11.831346 41 42 43 44 45 41 H 0.000000 42 H 5.995962 0.000000 43 H 10.430398 7.574266 0.000000 44 H 5.422331 4.165623 9.274283 0.000000 45 H 11.588945 9.326848 2.285477 10.236620 0.000000 46 H 8.331791 7.908052 4.774925 7.380554 4.298010 47 H 13.104220 11.229835 4.720154 11.421531 2.460727 48 H 10.349792 10.106410 6.331266 8.969645 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568601877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025634667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.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 -0.000002 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3445 2651. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000949 -0.000001642 -0.000001158 2 9 0.000000604 -0.000000849 0.000000708 3 9 -0.000000538 0.000000909 0.000001956 4 8 -0.000000392 0.000000651 0.000000409 5 7 0.000000114 -0.000000444 0.000001601 6 7 0.000000078 -0.000000318 -0.000001126 7 7 0.000000076 0.000000329 0.000002166 8 7 0.000000406 -0.000000144 0.000003267 9 7 -0.000000637 0.000000661 -0.000002425 10 6 -0.000000049 0.000000102 0.000000384 11 6 0.000000104 -0.000000077 -0.000000493 12 6 0.000000488 -0.000000489 0.000000909 13 6 -0.000000205 0.000000267 0.000000859 14 6 -0.000000340 0.000000459 -0.000001013 15 6 0.000000258 -0.000000349 -0.000000818 16 6 0.000000177 -0.000000175 0.000000976 17 6 -0.000000596 0.000000991 0.000001120 18 6 0.000000435 -0.000000760 -0.000001421 19 6 0.000000054 0.000000022 0.000001353 20 6 -0.000000721 0.000001211 0.000001449 21 6 0.000000581 -0.000000636 0.000002535 22 6 0.000000726 -0.000001065 -0.000001374 23 6 -0.000000395 0.000000727 0.000001622 24 6 0.000000210 -0.000000353 -0.000001621 25 6 -0.000000143 0.000000068 0.000002707 26 6 0.000000381 -0.000000874 -0.000002134 27 6 -0.000000316 0.000000419 -0.000001308 28 6 0.000000166 -0.000000565 -0.000002138 29 6 -0.000000605 0.000000602 -0.000001698 30 6 -0.000000322 0.000000151 -0.000002025 31 6 -0.000000085 0.000000584 -0.000002437 32 1 0.000000306 -0.000000517 -0.000000485 33 1 0.000000449 -0.000000633 0.000000737 34 1 0.000000658 -0.000001011 0.000000808 35 1 -0.000000625 0.000000836 -0.000001029 36 1 -0.000000511 0.000000725 -0.000000753 37 1 -0.000000273 0.000000289 -0.000001663 38 1 -0.000000404 0.000000653 0.000001030 39 1 -0.000000868 0.000001368 0.000000980 40 1 0.000000302 -0.000000360 0.000001445 41 1 -0.000001082 0.000001748 0.000001667 42 1 0.000000817 -0.000001093 0.000002332 43 1 0.000001082 -0.000001734 -0.000001680 44 1 -0.000000289 0.000000676 0.000003271 45 1 0.000000775 -0.000001325 -0.000002321 46 1 -0.000000470 0.000000643 -0.000001064 47 1 0.000000467 -0.000000840 -0.000002651 48 1 -0.000000797 0.000001162 -0.000001455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000045 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= -2.96D-11 DEPred=-5.56D-12 R= 5.32D+00 Trust test= 5.32D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.91997140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477941D-03 Quartic linear search produced a step of -0.22719. Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 -0.00000 0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 0.00000 2.50093 R14 2.55760 0.00000 -0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 0.00000 2.63027 R31 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 -0.00000 0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 -0.00000 0.00000 -0.00000 2.62443 R35 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 R36 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 0.00000 2.26750 A6 1.95608 -0.00000 -0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 0.00000 1.90067 A11 1.93635 0.00000 -0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 -0.00000 0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 -0.00000 0.00000 -0.00000 1.88288 A24 1.89837 0.00000 0.00000 -0.00000 0.00000 1.89837 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 -0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 0.00000 2.03450 A30 1.92176 0.00000 -0.00000 0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 -0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 -0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 0.00000 2.13205 A43 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 0.00000 2.07401 A47 2.20714 0.00000 -0.00000 0.00000 -0.00000 2.20714 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 -0.00000 0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A51 2.06672 -0.00000 -0.00000 0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 0.00000 2.09384 A54 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A56 2.21482 0.00000 -0.00000 0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 -0.00000 0.00000 -0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 0.00000 2.10945 A59 2.25200 0.00000 -0.00000 0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 A61 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 0.00000 2.12879 A63 2.12510 -0.00000 -0.00000 0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 0.00000 2.00420 A67 2.12234 -0.00000 -0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 -0.00000 0.00000 -0.00000 2.10802 A70 2.09928 0.00000 -0.00000 0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 0.00000 2.07581 A72 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 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-0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.000373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756850 -1.645142 2.625598 2 9 0 -3.560384 -0.997030 1.758462 3 9 0 -6.956535 -0.901355 -1.468950 4 8 0 -0.770052 0.266345 -1.211778 5 7 0 -2.127423 1.985370 0.758453 6 7 0 1.553467 -1.072883 0.258502 7 7 0 -1.847161 2.694294 -0.356553 8 7 0 -3.715146 3.485889 0.629600 9 7 0 8.604808 0.948076 -1.738068 10 6 0 -1.495740 -0.219737 -0.106950 11 6 0 -0.874990 -1.587781 0.300825 12 6 0 -1.371154 0.792303 1.060048 13 6 0 -2.971508 -0.418693 -0.465824 14 6 0 -0.802825 -2.540049 -0.894130 15 6 0 0.486437 -1.413594 0.912335 16 6 0 -3.933701 -0.792078 0.472928 17 6 0 -3.419118 -0.217993 -1.772634 18 6 0 2.652044 -0.969275 1.079839 19 6 0 -5.274919 -0.960552 0.168006 20 6 0 -4.754759 -0.376484 -2.130783 21 6 0 -3.248289 2.459363 1.322258 22 6 0 2.407038 -1.242432 2.403197 23 6 0 -5.662747 -0.745290 -1.148044 24 6 0 3.938459 -0.572862 0.494676 25 6 0 -2.827863 3.582711 -0.387806 26 6 0 5.135987 -0.650086 1.222214 27 6 0 3.975512 -0.100902 -0.826464 28 6 0 6.337635 -0.258567 0.653774 29 6 0 5.172021 0.291802 -1.406259 30 6 0 6.360803 0.216224 -0.666403 31 6 0 7.597645 0.619457 -1.257426 32 1 0 -1.535684 -2.012694 1.063681 33 1 0 -0.318988 1.059885 1.182469 34 1 0 -1.749381 0.384423 1.996087 35 1 0 -0.130768 -2.138334 -1.653809 36 1 0 -1.793454 -2.675379 -1.336237 37 1 0 -0.427947 -3.516432 -0.576276 38 1 0 -0.979132 1.217333 -1.286363 39 1 0 -2.686995 0.064219 -2.521121 40 1 0 -5.989051 -1.246862 0.931377 41 1 0 -5.092927 -0.218754 -3.149162 42 1 0 -3.672778 2.036701 2.221842 43 1 0 3.089899 -1.218586 3.241060 44 1 0 -2.894439 4.325753 -1.170332 45 1 0 5.135239 -1.030691 2.238703 46 1 0 3.048591 -0.045203 -1.387259 47 1 0 7.260724 -0.322512 1.220874 48 1 0 5.194297 0.658900 -2.427400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550898 4.266661 6.300971 0.000000 5 N 4.998587 3.456603 6.051019 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058430 4.811633 7 N 5.874079 4.586317 6.346008 2.790432 1.350688 8 N 7.092970 4.625456 5.844521 4.736002 2.188384 9 N 9.346487 12.806290 15.673169 9.414337 11.067492 10 C 3.817428 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594507 2.912426 6.360880 2.408142 1.444407 13 C 4.996170 2.372487 4.137592 2.423249 2.826809 14 C 3.952459 4.125686 6.394051 2.824504 4.996499 15 C 1.749860 4.155264 7.831394 2.985434 4.290559 16 C 5.230963 1.354241 3.594490 3.737268 3.325414 17 C 6.230562 3.618770 3.615596 2.750762 3.595786 18 C 2.537308 6.249445 9.941113 4.299885 5.628190 19 C 6.549096 2.338913 2.347543 4.868564 4.351300 20 C 7.389891 4.115561 2.358248 4.139528 4.563872 21 C 5.881053 3.497761 5.730302 4.168012 1.341226 22 C 1.713114 6.007165 10.138361 5.043645 5.803898 23 C 7.500756 3.595982 1.342097 4.996592 4.856928 24 C 3.976588 7.616411 11.075406 5.078024 6.588555 25 C 7.018633 5.110487 6.190448 3.988959 2.087109 26 C 4.704941 8.719794 12.390908 6.453330 7.740661 27 C 4.966004 8.017145 10.980126 4.775323 6.641559 28 C 6.079132 9.986813 13.477911 7.367159 8.758048 29 C 6.285011 9.377177 12.187265 5.945310 7.799746 30 C 6.760639 10.285033 13.388224 7.151855 8.786926 31 C 8.185521 11.670913 14.634950 8.375269 10.025290 32 H 2.798284 2.369325 6.085632 3.310276 4.053127 33 H 3.249187 3.881922 7.411715 2.562340 2.075271 34 H 3.285819 2.290112 6.385465 3.356103 2.058564 35 H 4.398230 4.970759 6.939409 2.527164 5.177892 36 H 4.823025 3.939043 5.460969 3.117143 5.120726 37 H 3.893260 4.648716 7.089285 3.851014 5.910969 38 H 5.148867 4.564782 6.344410 0.976553 2.467736 39 H 6.424228 4.494874 4.502041 2.330216 3.841815 40 H 6.966792 2.577772 2.610933 5.841307 5.038789 41 H 8.342801 5.199921 2.600402 4.761935 5.377901 42 H 5.774130 3.070973 5.747798 4.832155 2.128911 43 H 2.450278 6.817144 11.100255 6.077171 6.606748 44 H 7.961946 6.111738 6.626648 4.581870 3.128245 45 H 4.438190 8.708939 12.648099 6.961364 8.002126 46 H 4.890287 7.381063 10.042023 3.835348 5.959734 47 H 6.784024 10.855430 14.481045 8.411772 9.678711 48 H 7.108610 9.844186 12.288033 6.099615 8.094243 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686511 12.799516 0.000000 10 C 3.187330 2.945739 4.381773 10.297834 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560168 2.418866 3.596525 10.362120 1.549720 13 C 4.629039 3.311614 4.122949 11.725943 1.531752 14 C 3.005536 5.364511 6.864058 10.068903 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528490 16 C 5.498531 4.146864 4.286410 12.850325 2.570504 17 C 5.439021 3.599687 4.424601 12.080385 2.544383 18 C 1.375573 5.977275 7.784106 6.859463 4.378857 19 C 6.829909 5.038114 4.734638 14.139406 3.860907 20 C 6.781399 4.586033 4.859880 13.430812 3.839489 21 C 6.055179 2.199263 1.323437 12.334727 3.505944 22 C 2.314529 6.419677 7.936234 7.769218 4.751675 23 C 7.359309 5.197681 4.985583 14.379803 4.327128 24 C 2.448262 6.698679 8.664256 5.391958 5.478792 25 C 6.425599 1.323645 1.353426 11.809762 4.038817 26 C 3.733893 7.902010 9.787750 4.832195 6.777292 27 C 2.826341 6.475914 8.609960 4.833401 5.519639 28 C 4.869047 8.759625 10.727531 3.509554 7.870322 29 C 4.210432 7.492848 9.660676 3.510672 6.812409 30 C 5.062384 8.579482 10.672164 2.592225 7.888492 31 C 6.457100 9.711894 11.821867 1.163351 9.204210 32 H 3.327824 4.926441 5.930674 10.929114 2.141651 33 H 2.984711 2.715732 4.210113 9.390217 2.164435 34 H 4.006463 3.298482 3.917985 11.021381 2.202750 35 H 2.762022 5.289912 7.049369 9.265166 2.817257 36 H 4.038943 5.458576 6.746750 11.018835 2.762237 37 H 3.254810 6.374604 7.828941 10.142596 3.496949 38 H 3.747766 1.949214 4.037701 9.598356 1.929526 39 H 5.196232 3.508272 4.763608 11.353378 2.707017 40 H 7.574471 5.860608 5.259338 14.997480 4.724718 41 H 7.517730 5.178755 5.468244 13.819574 4.711137 42 H 6.390450 3.226984 2.153410 12.946239 3.905673 43 H 3.358199 7.254517 8.675278 7.739532 5.764976 44 H 7.139377 2.102542 2.149113 11.998487 4.873256 45 H 4.092929 8.328553 10.065685 5.636323 7.080227 46 H 2.449501 5.703998 7.892051 5.655194 4.724468 47 H 5.836266 9.723321 11.632852 3.489455 8.857163 48 H 4.844460 7.616651 9.834394 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485196 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.392001 5.858033 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736303 4.795441 2.440053 4.672056 6.148682 21 C 4.801588 2.524179 3.399567 5.990559 5.395925 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519529 24 C 4.923101 5.511379 6.978106 5.317742 3.577391 25 C 5.569732 3.464774 4.004741 6.468797 6.134982 26 C 6.153054 6.667058 8.284594 6.581821 4.722001 27 C 5.197014 5.739649 6.963629 5.365307 4.113420 28 C 7.342570 7.790687 9.377594 7.654237 5.969712 29 C 6.558453 7.010443 8.228383 6.631776 5.498996 30 C 7.519751 7.943277 9.356034 7.678963 6.297372 31 C 8.893007 9.264983 10.649478 8.982336 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088849 2.863494 4.219225 3.066963 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416604 2.705445 3.781912 3.728799 39 H 3.738428 3.884111 2.130352 3.602695 4.903388 40 H 5.164053 5.049725 3.426894 5.648163 6.477662 41 H 5.618509 5.708877 3.426470 5.373877 7.003763 42 H 4.965359 2.862825 3.707329 6.236389 5.560432 43 H 4.949912 5.357376 7.149928 5.830897 3.498429 44 H 6.419686 4.447501 4.797087 7.182644 6.979106 45 H 6.339445 6.858985 8.567867 6.881382 4.849457 46 H 4.541328 5.121023 6.101650 4.615284 3.704762 47 H 8.284759 8.705055 10.370765 8.626212 6.868524 48 H 7.023320 7.435404 8.466957 6.967759 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749817 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429726 4.095824 6.828489 4.139486 4.715397 22 C 6.643322 7.240934 1.373288 8.005498 8.520456 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875241 7.707175 1.467795 9.227315 9.083151 25 C 4.593747 4.088114 7.273510 5.190206 4.735622 26 C 9.101694 9.074450 2.508411 10.468750 10.447216 27 C 8.044985 7.455836 2.477827 9.343364 8.831468 28 C 10.286772 10.054020 3.777594 11.643890 11.437170 29 C 9.360573 8.614046 3.757830 10.638857 9.975596 30 C 10.406323 9.851859 4.267278 11.724806 11.227263 31 C 11.745573 11.060552 5.696125 13.047268 12.423225 32 H 2.754883 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599313 5.447252 5.719866 34 H 2.911258 4.165835 4.695163 4.192882 5.161621 35 H 4.560452 3.809865 4.072293 5.582874 4.971209 36 H 3.376471 2.978586 5.339537 4.162209 3.832173 37 H 4.562154 4.610648 4.326323 5.529885 5.567501 38 H 3.982753 2.872308 4.854442 5.031120 4.184335 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335981 4.593890 7.095311 3.970972 5.093082 43 H 7.561443 8.276811 2.219177 8.915180 9.544867 44 H 5.474721 4.613424 7.991500 5.950030 5.147261 45 H 9.242325 9.483054 2.740984 10.614335 10.832011 46 H 7.264332 6.481483 2.664157 8.516897 7.845690 47 H 11.229206 11.091935 4.655977 12.595951 12.474307 48 H 9.686981 8.682659 4.627605 10.907028 10.007184 21 22 23 24 25 21 C 0.000000 22 C 6.845030 0.000000 23 C 4.711879 8.830623 0.000000 24 C 7.844018 2.536932 9.742249 0.000000 25 C 2.088776 7.646953 5.229351 7.989410 0.000000 26 C 8.942862 3.031956 11.056214 1.403336 9.161422 27 C 7.959601 3.767480 9.665127 1.403399 7.749021 28 C 9.986188 4.413396 12.144654 2.424900 9.992330 29 C 9.112889 4.950855 10.887352 2.425464 8.710079 30 C 10.065838 5.213672 12.071547 2.799734 9.789915 31 C 11.299305 6.618851 13.330885 4.228608 10.873285 32 H 4.795745 4.234697 4.850845 5.688859 5.923267 33 H 3.249444 3.771214 6.102927 4.611374 3.889070 34 H 2.646913 4.481988 5.145508 5.960046 4.132204 35 H 6.301962 4.868510 5.727056 4.860585 6.450383 36 H 5.962358 5.803518 4.328059 6.373981 6.413517 37 H 6.875238 4.699519 5.950570 5.373736 7.496196 38 H 3.673774 5.579376 5.080086 5.528073 3.133723 39 H 4.563258 7.204541 3.375758 7.307362 4.117118 40 H 4.626086 8.524118 2.163803 9.959941 5.920990 41 H 5.528887 9.387549 2.146254 9.745197 5.216007 42 H 1.080780 6.910120 4.801623 8.229450 3.148696 43 H 7.575073 1.081149 9.802911 2.946122 8.440440 44 H 3.133947 8.478234 5.777500 8.570716 1.081153 45 H 9.127097 2.741345 11.320248 2.164144 9.570424 46 H 7.298290 4.026476 8.742698 2.147549 6.978064 47 H 10.871451 5.079607 13.145593 3.409910 10.937011 48 H 9.411634 5.892244 11.021974 3.410703 8.778592 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811243 6.131955 8.076765 7.510301 8.385450 33 H 5.716847 4.881185 6.806501 6.119040 6.982098 34 H 7.005525 6.401306 8.222838 7.712998 8.537694 35 H 6.182645 4.658021 7.120301 5.838357 6.975629 36 H 7.659284 6.337883 8.712963 7.571453 8.677669 37 H 6.512133 5.578431 7.609192 6.822841 7.747772 38 H 6.868398 5.147595 7.712164 6.221548 7.433788 39 H 8.701830 6.876636 9.572256 7.940960 9.237193 40 H 11.144829 10.183111 12.369356 11.506588 12.538438 41 H 11.132191 9.361912 12.046645 10.424372 11.727797 42 H 9.263499 8.506341 10.389198 9.717935 10.598530 43 H 2.930086 4.310252 4.261862 5.311693 5.293936 44 H 9.745307 8.179837 10.467785 9.021984 10.139116 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295790 3.306842 0.000000 34 H 9.899872 2.580934 1.778833 0.000000 35 H 8.215284 3.061753 4.278844 4.722918 0.000000 36 H 9.952632 2.503039 4.740266 4.524236 1.775893 37 H 9.054262 2.485513 4.903850 4.855916 1.774415 38 H 8.597638 4.033055 2.560412 3.472967 3.480695 39 H 10.376851 4.299988 4.507260 4.624589 3.483930 40 H 13.887848 4.520673 6.126479 4.665780 6.465091 41 H 12.858144 5.798297 6.571791 6.165769 5.526653 42 H 11.880080 4.722934 3.644499 2.545671 6.708012 43 H 6.628314 5.173742 4.587999 5.247688 5.931136 44 H 11.127805 6.856599 4.778547 5.183768 7.046705 45 H 4.583595 6.844430 5.935885 7.032738 6.641487 46 H 4.599187 5.558211 4.377821 5.886607 3.815831 47 H 2.672600 8.958695 7.704838 9.070981 8.136040 48 H 2.673289 8.038514 6.602140 8.237550 6.064592 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818357 0.000000 39 H 3.115728 4.659054 2.402311 0.000000 40 H 4.978531 6.192726 6.007489 4.954014 0.000000 41 H 4.495356 6.265498 4.738742 2.502602 4.302423 42 H 6.196408 7.013963 4.498288 5.230502 4.220451 43 H 6.849892 5.676918 6.556544 8.259590 9.368179 44 H 7.089114 8.242352 3.652963 4.475303 6.711769 45 H 7.968185 6.712083 7.407107 9.221827 11.202931 46 H 5.510519 4.979301 4.222171 5.847612 9.407393 47 H 9.698089 8.517425 8.749433 10.635281 13.285133 48 H 7.818997 7.243596 6.302780 7.904252 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995963 0.000000 43 H 10.430400 7.574265 0.000000 44 H 5.422330 4.165623 9.274286 0.000000 45 H 11.588948 9.326861 2.285485 10.236637 0.000000 46 H 8.331791 7.908017 4.774921 7.380510 4.298010 47 H 13.104223 11.229839 4.720157 11.421540 2.460727 48 H 10.349792 10.106374 6.331262 8.969598 4.962934 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568873534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025906429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000811 -0.000001099 -0.000001059 2 9 0.000000600 -0.000000849 0.000000772 3 9 -0.000000478 0.000000923 0.000001968 4 8 -0.000000447 0.000000575 0.000000457 5 7 0.000000333 -0.000000409 0.000001846 6 7 -0.000000003 -0.000000083 -0.000001061 7 7 -0.000000328 -0.000000067 0.000001840 8 7 0.000000067 -0.000000562 0.000002905 9 7 -0.000000593 0.000000682 -0.000002445 10 6 0.000000005 0.000000083 0.000000389 11 6 0.000000091 -0.000000155 -0.000000507 12 6 0.000000489 -0.000000555 0.000000964 13 6 -0.000000142 0.000000278 0.000000848 14 6 -0.000000369 0.000000453 -0.000001027 15 6 0.000000370 -0.000000789 -0.000000928 16 6 0.000000144 -0.000000161 0.000000926 17 6 -0.000000584 0.000001008 0.000001108 18 6 0.000000352 -0.000000564 -0.000001376 19 6 0.000000058 0.000000022 0.000001355 20 6 -0.000000721 0.000001217 0.000001455 21 6 0.000000664 -0.000000423 0.000002511 22 6 0.000000824 -0.000001513 -0.000001472 23 6 -0.000000462 0.000000699 0.000001611 24 6 0.000000171 -0.000000295 -0.000001626 25 6 0.000000267 0.000000708 0.000003175 26 6 0.000000465 -0.000000860 -0.000002132 27 6 -0.000000244 0.000000444 -0.000001410 28 6 0.000000226 -0.000000453 -0.000002374 29 6 -0.000000409 0.000000570 -0.000001593 30 6 -0.000000224 0.000000181 -0.000002062 31 6 -0.000000480 0.000000438 -0.000002243 32 1 0.000000333 -0.000000502 -0.000000487 33 1 0.000000451 -0.000000640 0.000000729 34 1 0.000000680 -0.000001008 0.000000812 35 1 -0.000000610 0.000000846 -0.000001044 36 1 -0.000000510 0.000000719 -0.000000758 37 1 -0.000000274 0.000000292 -0.000001664 38 1 -0.000000416 0.000000708 0.000000982 39 1 -0.000000862 0.000001371 0.000000977 40 1 0.000000301 -0.000000359 0.000001441 41 1 -0.000001082 0.000001749 0.000001665 42 1 0.000000845 -0.000001095 0.000002329 43 1 0.000001115 -0.000001789 -0.000001666 44 1 -0.000000310 0.000000657 0.000003275 45 1 0.000000763 -0.000001314 -0.000002273 46 1 -0.000000474 0.000000616 -0.000001065 47 1 0.000000413 -0.000000812 -0.000002646 48 1 -0.000000816 0.000001114 -0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001114 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 0.000000045 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= 9.09D-13 DEPred=-2.00D-11 R=-4.55D-02 Trust test=-4.55D-02 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.58101573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02389 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12422 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 0.00000 0.00000 -0.00000 -0.00000 3.13378 D120 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.140448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645129 2.625603 2 9 0 -3.560384 -0.997031 1.758463 3 9 0 -6.956537 -0.901353 -1.468947 4 8 0 -0.770052 0.266335 -1.211782 5 7 0 -2.127420 1.985368 0.758444 6 7 0 1.553465 -1.072886 0.258503 7 7 0 -1.847160 2.694287 -0.356565 8 7 0 -3.715134 3.485896 0.629596 9 7 0 8.604804 0.948086 -1.738065 10 6 0 -1.495740 -0.219743 -0.106952 11 6 0 -0.874991 -1.587786 0.300827 12 6 0 -1.371152 0.792300 1.060043 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802827 -2.540059 -0.894124 15 6 0 0.486436 -1.413597 0.912337 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419118 -0.217998 -1.772635 18 6 0 2.652042 -0.969273 1.079840 19 6 0 -5.274920 -0.960551 0.168007 20 6 0 -4.754760 -0.376487 -2.130783 21 6 0 -3.248279 2.459370 1.322255 22 6 0 2.407036 -1.242426 2.403199 23 6 0 -5.662748 -0.745290 -1.148043 24 6 0 3.938456 -0.572860 0.494676 25 6 0 -2.827853 3.582714 -0.387812 26 6 0 5.135989 -0.650108 1.222207 27 6 0 3.975505 -0.100875 -0.826454 28 6 0 6.337635 -0.258585 0.653767 29 6 0 5.172015 0.291830 -1.406249 30 6 0 6.360799 0.216230 -0.666401 31 6 0 7.597641 0.619465 -1.257423 32 1 0 -1.535685 -2.012695 1.063686 33 1 0 -0.318986 1.059881 1.182465 34 1 0 -1.749382 0.384423 1.996082 35 1 0 -0.130769 -2.138347 -1.653805 36 1 0 -1.793455 -2.675389 -1.336230 37 1 0 -0.427950 -3.516441 -0.576267 38 1 0 -0.979130 1.217323 -1.286370 39 1 0 -2.686996 0.064212 -2.521122 40 1 0 -5.989052 -1.246859 0.931380 41 1 0 -5.092929 -0.218757 -3.149161 42 1 0 -3.672766 2.036712 2.221841 43 1 0 3.089897 -1.218574 3.241061 44 1 0 -2.894428 4.325755 -1.170339 45 1 0 5.135243 -1.030734 2.238687 46 1 0 3.048582 -0.045160 -1.387244 47 1 0 7.260727 -0.322548 1.220861 48 1 0 5.194288 0.658947 -2.427383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550894 4.266662 6.300970 0.000000 5 N 4.998577 3.456606 6.051017 2.946067 0.000000 6 N 2.562269 5.329830 8.685254 3.058428 4.811628 7 N 5.874071 4.586317 6.346003 2.790431 1.350688 8 N 7.092959 4.625464 5.844529 4.736006 2.188384 9 N 9.346485 12.806286 15.673167 9.414333 11.067481 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813845 12 C 3.594498 2.912427 6.360878 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423248 2.826809 14 C 3.952462 4.125684 6.394054 2.824505 4.996500 15 C 1.749860 4.155262 7.831395 2.985433 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249443 9.941113 4.299882 5.628184 19 C 6.549094 2.338913 2.347543 4.868563 4.351300 20 C 7.389889 4.115561 2.358248 4.139527 4.563870 21 C 5.881042 3.497770 5.730309 4.168016 1.341226 22 C 1.713114 6.007163 10.138360 5.043643 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856926 24 C 3.976587 7.616409 11.075405 5.078021 6.588547 25 C 7.018623 5.110494 6.190455 3.988965 2.087109 26 C 4.704941 8.719795 12.390908 6.453331 7.740666 27 C 4.966003 8.017139 10.980123 4.775315 6.641536 28 C 6.079132 9.986813 13.477911 7.367159 8.758050 29 C 6.285010 9.377172 12.187263 5.945302 7.799725 30 C 6.760639 10.285030 13.388223 7.151852 8.786916 31 C 8.185520 11.670910 14.634949 8.375265 10.025279 32 H 2.798284 2.369324 6.085635 3.310276 4.053126 33 H 3.249175 3.881922 7.411714 2.562342 2.075271 34 H 3.285812 2.290111 6.385461 3.356103 2.058563 35 H 4.398233 4.970758 6.939412 2.527165 5.177893 36 H 4.823028 3.939042 5.460973 3.117143 5.120727 37 H 3.893266 4.648713 7.089289 3.851014 5.910969 38 H 5.148862 4.564782 6.344408 0.976553 2.467737 39 H 6.424226 4.494874 4.502041 2.330215 3.841812 40 H 6.966789 2.577772 2.610933 5.841306 5.038789 41 H 8.342800 5.199921 2.600402 4.761934 5.377898 42 H 5.774119 3.070985 5.747808 4.832159 2.128911 43 H 2.450278 6.817142 11.100255 6.077169 6.606741 44 H 7.961936 6.111745 6.626654 4.581875 3.128245 45 H 4.438191 8.708942 12.648100 6.961367 8.002141 46 H 4.890286 7.381054 10.042019 3.835333 5.959699 47 H 6.784024 10.855431 14.481046 8.411774 9.678719 48 H 7.108609 9.844178 12.288030 6.099605 8.094214 6 7 8 9 10 6 N 0.000000 7 N 5.112157 0.000000 8 N 6.976986 2.255768 0.000000 9 N 7.602104 10.686501 12.799499 0.000000 10 C 3.187328 2.945738 4.381777 10.297831 0.000000 11 C 2.482803 4.439980 5.823809 10.022686 1.556649 12 C 3.560165 2.418867 3.596525 10.362112 1.549720 13 C 4.629038 3.311612 4.122957 11.725941 1.531752 14 C 3.005538 5.364511 6.864065 10.068908 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146862 4.286419 12.850322 2.570504 17 C 5.439020 3.599681 4.424609 12.080383 2.544383 18 C 1.375573 5.977270 7.784098 6.859462 4.378854 19 C 6.829909 5.038111 4.734647 14.139404 3.860907 20 C 6.781398 4.586026 4.859888 13.430810 3.839489 21 C 6.055175 2.199263 1.323437 12.334711 3.505948 22 C 2.314529 6.419672 7.936225 7.769217 4.751673 23 C 7.359309 5.197676 4.985592 14.379801 4.327127 24 C 2.448262 6.698673 8.664246 5.391958 5.478789 25 C 6.425595 1.323645 1.353426 11.809745 4.038822 26 C 3.733891 7.902016 9.787752 4.832195 6.777293 27 C 2.826343 6.475890 8.609933 4.833400 5.519631 28 C 4.869046 8.759629 10.727530 3.509554 7.870322 29 C 4.210434 7.492826 9.660649 3.510671 6.812402 30 C 5.062384 8.579473 10.672149 2.592225 7.888489 31 C 6.457101 9.711884 11.821851 1.163351 9.204207 32 H 3.327824 4.926440 5.930678 10.929115 2.141651 33 H 2.984707 2.715735 4.210111 9.390209 2.164436 34 H 4.006461 3.298482 3.917984 11.021376 2.202750 35 H 2.762023 5.289913 7.049376 9.265171 2.817257 36 H 4.038944 5.458576 6.746759 11.018840 2.762238 37 H 3.254813 6.374604 7.828947 10.142604 3.496949 38 H 3.747763 1.949213 4.037705 9.598349 1.929526 39 H 5.196231 3.508265 4.763613 11.353376 2.707017 40 H 7.574470 5.860606 5.259348 14.997478 4.724718 41 H 7.517730 5.178748 5.468251 13.819573 4.711136 42 H 6.390445 3.226984 2.153410 12.946223 3.905677 43 H 3.358199 7.254511 8.675266 7.739529 5.764974 44 H 7.139374 2.102542 2.149113 11.998470 4.873260 45 H 4.092925 8.328569 10.065699 5.636323 7.080230 46 H 2.449506 5.703960 7.892012 5.655193 4.724456 47 H 5.836264 9.723332 11.632858 3.489455 8.857165 48 H 4.844463 7.616619 9.834357 3.491472 7.135332 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556424 3.638534 1.395847 3.606761 4.887932 18 C 3.664612 4.391996 5.858031 4.277853 2.217055 19 C 4.446397 4.371226 2.449705 4.860307 5.826877 20 C 4.736305 4.795439 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990564 5.395924 22 C 3.912919 4.496542 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186955 6.519529 24 C 4.923101 5.511374 6.978104 5.317744 3.577391 25 C 5.569736 3.464775 4.004749 6.468804 6.134982 26 C 6.153052 6.667062 8.284594 6.581816 4.721999 27 C 5.197016 5.739632 6.963624 5.365320 4.113422 28 C 7.342569 7.790688 9.377594 7.654234 5.969711 29 C 6.558456 7.010428 8.228378 6.631787 5.498997 30 C 7.519751 7.943270 9.356032 7.678967 6.297372 31 C 8.893008 9.264976 10.649475 8.982341 7.707817 32 H 1.094997 2.809819 2.634733 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615294 34 H 2.743731 1.088849 2.863491 4.219224 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738430 3.884109 2.130352 3.602699 4.903389 40 H 5.164054 5.049725 3.426894 5.648164 6.477662 41 H 5.618511 5.708875 3.426470 5.373882 7.003764 42 H 4.965363 2.862825 3.707338 6.236395 5.560431 43 H 4.949912 5.357371 7.149926 5.830899 3.498429 44 H 6.419690 4.447502 4.797094 7.182652 6.979107 45 H 6.339441 6.858996 8.567869 6.881369 4.849453 46 H 4.541333 5.120997 6.101642 4.615305 3.704765 47 H 8.284757 8.705061 10.370766 8.626205 6.868522 48 H 7.023324 7.435384 8.466951 6.967777 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429735 4.095830 6.828481 4.139496 4.715405 22 C 6.643321 7.240933 1.373288 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707174 1.467795 9.227314 9.083150 25 C 4.593755 4.088121 7.273502 5.190215 4.735630 26 C 9.101695 9.074450 2.508411 10.468750 10.447216 27 C 8.044980 7.455832 2.477827 9.343359 8.831465 28 C 10.286772 10.054020 3.777593 11.643890 11.437170 29 C 9.360568 8.614042 3.757830 10.638853 9.975593 30 C 10.406320 9.851857 4.267277 11.724804 11.227261 31 C 11.745571 11.060550 5.696125 13.047265 12.423224 32 H 2.754883 3.848763 4.315791 3.986368 4.821229 33 H 4.123028 4.469497 3.599307 5.447252 5.719865 34 H 2.911255 4.165832 4.695160 4.192879 5.161618 35 H 4.560452 3.809869 4.072294 5.582875 4.971213 36 H 3.376472 2.978590 5.339539 4.162211 3.832179 37 H 4.562154 4.610652 4.326327 5.529886 5.567506 38 H 3.982753 2.872306 4.854438 5.031119 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335993 4.593897 7.095303 3.970985 5.093091 43 H 7.561441 8.276810 2.219177 8.915179 9.544866 44 H 5.474728 4.613431 7.991493 5.950037 5.147268 45 H 9.242327 9.483055 2.740983 10.614336 10.832011 46 H 7.264325 6.481477 2.664157 8.516892 7.845685 47 H 11.229207 11.091936 4.655977 12.595952 12.474308 48 H 9.686974 8.682655 4.627605 10.907023 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711887 8.830622 0.000000 24 C 7.844008 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229359 7.989400 0.000000 26 C 8.942863 3.031957 11.056214 1.403336 9.161425 27 C 7.959577 3.767478 9.665124 1.403399 7.748994 28 C 9.986186 4.413396 12.144653 2.424900 9.992329 29 C 9.112865 4.950853 10.887349 2.425464 8.710052 30 C 10.065824 5.213671 12.071545 2.799734 9.789900 31 C 11.299291 6.618850 13.330883 4.228608 10.873269 32 H 4.795749 4.234697 4.850846 5.688859 5.923271 33 H 3.249441 3.771207 6.102926 4.611368 3.889070 34 H 2.646911 4.481986 5.145504 5.960043 4.132204 35 H 6.301968 4.868511 5.727059 4.860588 6.450390 36 H 5.962366 5.803520 4.328063 6.373983 6.413527 37 H 6.875243 4.699521 5.950574 5.373741 7.496202 38 H 3.673777 5.579373 5.080085 5.528068 3.133728 39 H 4.563263 7.204540 3.375758 7.307361 4.117124 40 H 4.626095 8.524117 2.163803 9.959940 5.920998 41 H 5.528893 9.387549 2.146254 9.745196 5.216014 42 H 1.080780 6.910111 4.801634 8.229440 3.148696 43 H 7.575062 1.081149 9.802910 2.946121 8.440429 44 H 3.133947 8.478227 5.777507 8.570706 1.081153 45 H 9.127108 2.741348 11.320249 2.164144 9.570438 46 H 7.298254 4.026473 8.742693 2.147550 6.978024 47 H 10.871456 5.079608 13.145594 3.409910 10.937017 48 H 9.411602 5.892242 11.021970 3.410703 8.778554 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131958 8.076764 7.510303 8.385450 33 H 5.716851 4.881165 6.806503 6.119022 6.982091 34 H 7.005531 6.401294 8.222841 7.712987 8.537690 35 H 6.182639 4.658035 7.120298 5.838369 6.975633 36 H 7.659279 6.337894 8.712960 7.571464 8.677673 37 H 6.512126 5.578450 7.609189 6.822859 7.747779 38 H 6.868401 5.147580 7.712166 6.221535 7.433782 39 H 8.701830 6.876632 9.572256 7.940957 9.237191 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132191 9.361910 12.046644 10.424371 11.727796 42 H 9.263500 8.506318 10.389196 9.717912 10.598516 43 H 2.930088 4.310248 4.261862 5.311688 5.293933 44 H 9.745310 8.179809 10.467785 9.021956 10.139101 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295783 3.306840 0.000000 34 H 9.899868 2.580932 1.778833 0.000000 35 H 8.215288 3.061753 4.278845 4.722918 0.000000 36 H 9.952636 2.503039 4.740266 4.524235 1.775893 37 H 9.054270 2.485513 4.903849 4.855915 1.774415 38 H 8.597632 4.033055 2.560415 3.472967 3.480696 39 H 10.376849 4.299990 4.507259 4.624586 3.483935 40 H 13.887845 4.520673 6.126478 4.665777 6.465092 41 H 12.858143 5.798300 6.571790 6.165766 5.526658 42 H 11.880065 4.722938 3.644495 2.545670 6.708017 43 H 6.628311 5.173742 4.587991 5.247685 5.931137 44 H 11.127788 6.856603 4.778548 5.183768 7.046713 45 H 4.583595 6.844425 5.935898 7.032751 6.641474 46 H 4.599186 5.558216 4.377789 5.886586 3.815856 47 H 2.672600 8.958693 7.704845 9.070989 8.136033 48 H 2.673289 8.038518 6.602117 8.237534 6.064611 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115734 4.659059 2.402308 0.000000 40 H 4.978532 6.192726 6.007489 4.954014 0.000000 41 H 4.495363 6.265504 4.738740 2.502602 4.302423 42 H 6.196417 7.013969 4.498291 5.230507 4.220463 43 H 6.849894 5.676921 6.556540 8.259588 9.368177 44 H 7.089124 8.242359 3.652968 4.475309 6.711776 45 H 7.968173 6.712065 7.407115 9.221828 11.202932 46 H 5.510539 4.979333 4.222145 5.847606 9.407387 47 H 9.698082 8.517416 8.749438 10.635282 13.285134 48 H 7.819013 7.243621 6.302761 7.904248 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422336 4.165623 9.274275 0.000000 45 H 11.588948 9.326872 2.285493 10.236652 0.000000 46 H 8.331788 7.907984 4.774916 7.380468 4.298010 47 H 13.104224 11.229842 4.720158 11.421547 2.460728 48 H 10.349790 10.106344 6.331257 8.969558 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571537959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028570923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2822. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3669 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2265 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 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 0.000001024 -0.000001866 -0.000001102 2 9 0.000000606 -0.000000860 0.000000748 3 9 -0.000000461 0.000000916 0.000001977 4 8 -0.000000396 0.000000708 0.000000465 5 7 0.000000430 -0.000000379 0.000001464 6 7 0.000000247 -0.000000391 -0.000001144 7 7 0.000000215 0.000000705 0.000002636 8 7 0.000000680 0.000000359 0.000003599 9 7 -0.000000479 0.000000725 -0.000002496 10 6 -0.000000003 0.000000153 0.000000302 11 6 0.000000058 -0.000000241 -0.000000512 12 6 0.000000281 -0.000000406 0.000000971 13 6 -0.000000175 0.000000250 0.000000890 14 6 -0.000000348 0.000000507 -0.000000987 15 6 0.000000168 -0.000000081 -0.000000791 16 6 0.000000115 -0.000000172 0.000000936 17 6 -0.000000643 0.000000976 0.000001048 18 6 0.000000426 -0.000000800 -0.000001392 19 6 0.000000098 0.000000019 0.000001381 20 6 -0.000000700 0.000001214 0.000001488 21 6 0.000000284 -0.000000911 0.000002312 22 6 0.000000748 -0.000000923 -0.000001496 23 6 -0.000000493 0.000000716 0.000001544 24 6 0.000000151 -0.000000421 -0.000001621 25 6 -0.000000424 -0.000000550 0.000002168 26 6 0.000000332 -0.000000757 -0.000002094 27 6 -0.000000291 0.000000272 -0.000001342 28 6 0.000000267 -0.000000522 -0.000002278 29 6 -0.000000524 0.000000635 -0.000001644 30 6 -0.000000151 0.000000192 -0.000002063 31 6 -0.000000518 0.000000415 -0.000002227 32 1 0.000000308 -0.000000551 -0.000000502 33 1 0.000000431 -0.000000636 0.000000679 34 1 0.000000728 -0.000001021 0.000000853 35 1 -0.000000600 0.000000862 -0.000001056 36 1 -0.000000521 0.000000741 -0.000000743 37 1 -0.000000275 0.000000302 -0.000001649 38 1 -0.000000397 0.000000613 0.000001000 39 1 -0.000000882 0.000001350 0.000000985 40 1 0.000000284 -0.000000359 0.000001437 41 1 -0.000001081 0.000001744 0.000001682 42 1 0.000000799 -0.000001132 0.000002413 43 1 0.000001052 -0.000001756 -0.000001687 44 1 -0.000000289 0.000000697 0.000003302 45 1 0.000000772 -0.000001283 -0.000002315 46 1 -0.000000463 0.000000636 -0.000001047 47 1 0.000000419 -0.000000812 -0.000002663 48 1 -0.000000806 0.000001121 -0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003599 RMS 0.000001121 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 0.000000071 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= 2.32D-11 DEPred=-1.14D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.47042390D-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= 2.08477944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 -0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 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2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 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D11 1.06478 -0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 D14 -2.26214 0.00000 0.00000 -0.00000 -0.00000 -2.26214 D15 -0.19338 0.00000 0.00000 -0.00000 -0.00000 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 -0.00000 -0.00000 -2.99234 D19 0.15688 0.00000 0.00000 0.00000 0.00000 0.15689 D20 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00430 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D23 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D24 -0.00250 0.00000 0.00000 0.00002 0.00002 -0.00248 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00001 0.00001 0.01821 D27 -3.13143 0.00000 0.00000 0.00001 0.00001 -3.13142 D28 -0.00968 -0.00000 0.00000 -0.00002 -0.00002 -0.00970 D29 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D30 -0.92907 -0.00000 0.00000 -0.00000 -0.00000 -0.92907 D31 1.22729 -0.00000 0.00000 -0.00000 -0.00000 1.22729 D32 -3.00568 0.00000 0.00000 -0.00000 -0.00000 -3.00568 D33 -2.99936 0.00000 0.00000 -0.00000 -0.00000 -2.99936 D34 -0.84299 -0.00000 0.00000 -0.00000 -0.00000 -0.84299 D35 1.20722 0.00000 0.00000 0.00000 0.00000 1.20722 D36 1.17626 0.00000 0.00000 -0.00000 -0.00000 1.17626 D37 -2.95056 -0.00000 0.00000 -0.00000 -0.00000 -2.95056 D38 -0.90035 0.00000 0.00000 -0.00000 -0.00000 -0.90035 D39 1.23966 -0.00000 0.00000 -0.00000 -0.00000 1.23966 D40 -0.84124 0.00000 0.00000 -0.00000 -0.00000 -0.84124 D41 -2.95101 0.00000 0.00000 -0.00000 -0.00000 -2.95101 D42 -2.98657 0.00000 0.00000 -0.00000 -0.00000 -2.98657 D43 1.21571 0.00000 0.00000 -0.00000 -0.00000 1.21571 D44 -0.89406 0.00000 0.00000 -0.00000 -0.00000 -0.89406 D45 -0.88364 -0.00000 0.00000 -0.00000 -0.00000 -0.88365 D46 -2.96455 -0.00000 0.00000 -0.00000 -0.00000 -2.96455 D47 1.20887 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0.00000 -2.23631 D66 0.91867 -0.00000 0.00000 -0.00001 -0.00001 0.91866 D67 -0.15212 0.00000 0.00000 0.00000 0.00000 -0.15211 D68 3.00287 -0.00000 0.00000 -0.00001 -0.00001 3.00286 D69 -0.00574 -0.00000 0.00000 0.00000 0.00000 -0.00574 D70 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D74 0.01843 -0.00000 0.00000 -0.00000 -0.00000 0.01843 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D78 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13605 D81 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D82 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00001 0.00001 0.00324 D86 -3.12577 0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00001 0.00001 3.12985 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96348 -0.00000 0.00000 -0.00001 -0.00001 -2.96349 D90 0.18045 -0.00000 0.00000 -0.00001 -0.00001 0.18044 D91 0.19365 -0.00000 0.00000 -0.00001 -0.00001 0.19364 D92 -2.94561 0.00000 0.00000 -0.00001 -0.00001 -2.94562 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D101 -3.13094 0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02389 0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.237474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756850 -1.645138 2.625600 2 9 0 -3.560384 -0.997035 1.758462 3 9 0 -6.956535 -0.901359 -1.468951 4 8 0 -0.770052 0.266345 -1.211777 5 7 0 -2.127424 1.985370 0.758451 6 7 0 1.553467 -1.072887 0.258502 7 7 0 -1.847162 2.694293 -0.356556 8 7 0 -3.715140 3.485897 0.629602 9 7 0 8.604808 0.948075 -1.738068 10 6 0 -1.495740 -0.219738 -0.106950 11 6 0 -0.874990 -1.587781 0.300826 12 6 0 -1.371156 0.792303 1.060048 13 6 0 -2.971508 -0.418695 -0.465824 14 6 0 -0.802825 -2.540050 -0.894129 15 6 0 0.486437 -1.413593 0.912336 16 6 0 -3.933701 -0.792082 0.472927 17 6 0 -3.419118 -0.217994 -1.772634 18 6 0 2.652044 -0.969274 1.079839 19 6 0 -5.274919 -0.960556 0.168005 20 6 0 -4.754759 -0.376486 -2.130784 21 6 0 -3.248286 2.459369 1.322259 22 6 0 2.407036 -1.242423 2.403198 23 6 0 -5.662747 -0.745293 -1.148045 24 6 0 3.938459 -0.572863 0.494676 25 6 0 -2.827863 3.582711 -0.387809 26 6 0 5.135989 -0.650096 1.222211 27 6 0 3.975510 -0.100893 -0.826461 28 6 0 6.337636 -0.258576 0.653771 29 6 0 5.172020 0.291810 -1.406256 30 6 0 6.360803 0.216223 -0.666403 31 6 0 7.597645 0.619456 -1.257426 32 1 0 -1.535684 -2.012695 1.063682 33 1 0 -0.318990 1.059884 1.182472 34 1 0 -1.749386 0.384424 1.996087 35 1 0 -0.130766 -2.138335 -1.653808 36 1 0 -1.793453 -2.675379 -1.336236 37 1 0 -0.427947 -3.516433 -0.576275 38 1 0 -0.979133 1.217332 -1.286363 39 1 0 -2.686996 0.064219 -2.521121 40 1 0 -5.989051 -1.246868 0.931376 41 1 0 -5.092927 -0.218755 -3.149162 42 1 0 -3.672774 2.036709 2.221845 43 1 0 3.089896 -1.218570 3.241062 44 1 0 -2.894437 4.325753 -1.170335 45 1 0 5.135241 -1.030709 2.238696 46 1 0 3.048589 -0.045188 -1.387254 47 1 0 7.260726 -0.322529 1.220868 48 1 0 5.194295 0.658914 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998587 3.456608 6.051020 2.946066 0.000000 6 N 2.562269 5.329832 8.685255 3.058432 4.811637 7 N 5.874078 4.586320 6.346009 2.790431 1.350688 8 N 7.092969 4.625468 5.844534 4.736004 2.188384 9 N 9.346486 12.806290 15.673169 9.414337 11.067492 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370909 2.395154 3.813846 12 C 3.594507 2.912427 6.360879 2.408142 1.444407 13 C 4.996170 2.372487 4.137592 2.423249 2.826811 14 C 3.952460 4.125684 6.394050 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985433 4.290560 16 C 5.230963 1.354241 3.594490 3.737268 3.325418 17 C 6.230562 3.618770 3.615596 2.750762 3.595786 18 C 2.537308 6.249445 9.941113 4.299884 5.628191 19 C 6.549096 2.338913 2.347543 4.868564 4.351303 20 C 7.389891 4.115561 2.358248 4.139528 4.563872 21 C 5.881053 3.497772 5.730310 4.168014 1.341226 22 C 1.713114 6.007163 10.138360 5.043642 5.803893 23 C 7.500756 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616411 11.075406 5.078024 6.588556 25 C 7.018632 5.110493 6.190451 3.988959 2.087109 26 C 4.704941 8.719796 12.390908 6.453331 7.740667 27 C 4.966003 8.017144 10.980125 4.775322 6.641555 28 C 6.079131 9.986815 13.477912 7.367160 8.758053 29 C 6.285011 9.377177 12.187265 5.945309 7.799743 30 C 6.760639 10.285034 13.388225 7.151856 8.786927 31 C 8.185521 11.670914 14.634950 8.375269 10.025290 32 H 2.798284 2.369323 6.085633 3.310276 4.053128 33 H 3.249183 3.881922 7.411715 2.562341 2.075271 34 H 3.285822 2.290112 6.385462 3.356103 2.058564 35 H 4.398231 4.970757 6.939409 2.527164 5.177893 36 H 4.823026 3.939040 5.460968 3.117142 5.120726 37 H 3.893262 4.648712 7.089283 3.851014 5.910969 38 H 5.148867 4.564782 6.344409 0.976553 2.467735 39 H 6.424228 4.494874 4.502040 2.330216 3.841814 40 H 6.966792 2.577772 2.610933 5.841307 5.038793 41 H 8.342801 5.199921 2.600402 4.761935 5.377901 42 H 5.774130 3.070987 5.747809 4.832157 2.128912 43 H 2.450278 6.817141 11.100254 6.077167 6.606741 44 H 7.961944 6.111744 6.626652 4.581869 3.128245 45 H 4.438190 8.708942 12.648100 6.961365 8.002135 46 H 4.890287 7.381061 10.042022 3.835344 5.959725 47 H 6.784024 10.855432 14.481046 8.411774 9.678719 48 H 7.108610 9.844185 12.288032 6.099613 8.094237 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976994 2.255768 0.000000 9 N 7.602104 10.686511 12.799513 0.000000 10 C 3.187332 2.945739 4.381777 10.297835 0.000000 11 C 2.482803 4.439981 5.823810 10.022685 1.556649 12 C 3.560173 2.418866 3.596525 10.362122 1.549720 13 C 4.629041 3.311615 4.122958 11.725944 1.531752 14 C 3.005535 5.364510 6.864064 10.068903 2.546298 15 C 1.296971 4.891881 6.460510 8.860591 2.528490 16 C 5.498532 4.146866 4.286422 12.850325 2.570504 17 C 5.439022 3.599686 4.424610 12.080385 2.544383 18 C 1.375573 5.977275 7.784105 6.859462 4.378857 19 C 6.829910 5.038116 4.734652 14.139407 3.860908 20 C 6.781399 4.586032 4.859891 13.430812 3.839489 21 C 6.055184 2.199263 1.323437 12.334725 3.505947 22 C 2.314529 6.419671 7.936227 7.769217 4.751673 23 C 7.359310 5.197682 4.985597 14.379804 4.327128 24 C 2.448262 6.698680 8.664255 5.391958 5.478793 25 C 6.425602 1.323645 1.353426 11.809761 4.038817 26 C 3.733892 7.902015 9.787753 4.832195 6.777293 27 C 2.826342 6.475908 8.609953 4.833400 5.519638 28 C 4.869046 8.759630 10.727534 3.509554 7.870323 29 C 4.210432 7.492844 9.660669 3.510672 6.812408 30 C 5.062384 8.579483 10.672161 2.592225 7.888493 31 C 6.457100 9.711895 11.821864 1.163351 9.204211 32 H 3.327824 4.926442 5.930680 10.929114 2.141651 33 H 2.984716 2.715734 4.210111 9.390220 2.164436 34 H 4.006469 3.298482 3.917984 11.021386 2.202750 35 H 2.762019 5.289912 7.049374 9.265165 2.817257 36 H 4.038941 5.458574 6.746756 11.018835 2.762237 37 H 3.254808 6.374603 7.828946 10.142597 3.496949 38 H 3.747770 1.949212 4.037703 9.598358 1.929525 39 H 5.196233 3.508269 4.763614 11.353378 2.707017 40 H 7.574471 5.860611 5.259353 14.997481 4.724718 41 H 7.517730 5.178754 5.468254 13.819574 4.711136 42 H 6.390454 3.226984 2.153410 12.946237 3.905677 43 H 3.358199 7.254509 8.675267 7.739531 5.764973 44 H 7.139380 2.102542 2.149113 11.998486 4.873256 45 H 4.092927 8.328561 10.065692 5.636323 7.080229 46 H 2.449503 5.703987 7.892040 5.655193 4.724465 47 H 5.836265 9.723328 11.632856 3.489454 8.857165 48 H 4.844461 7.616644 9.834384 3.491473 7.135340 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837528 4.485195 17 C 3.556422 3.638534 1.395847 3.606758 4.887932 18 C 3.664612 4.392002 5.858033 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736304 4.795440 2.440053 4.672056 6.148683 21 C 4.801592 2.524179 3.399574 5.990563 5.395927 22 C 3.912919 4.496543 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511382 6.978106 5.317741 3.577391 25 C 5.569732 3.464774 4.004744 6.468797 6.134983 26 C 6.153053 6.667064 8.284595 6.581818 4.722000 27 C 5.197014 5.739648 6.963629 5.365310 4.113420 28 C 7.342569 7.790692 9.377595 7.654234 5.969711 29 C 6.558454 7.010442 8.228383 6.631778 5.498996 30 C 7.519751 7.943279 9.356034 7.678962 6.297372 31 C 8.893007 9.264985 10.649478 8.982335 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743733 1.088849 2.863492 4.219226 3.066967 35 H 2.162769 4.182370 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602696 4.903389 40 H 5.164053 5.049726 3.426894 5.648162 6.477662 41 H 5.618509 5.708876 3.426470 5.373878 7.003763 42 H 4.965364 2.862824 3.707337 6.236395 5.560435 43 H 4.949912 5.357371 7.149925 5.830900 3.498429 44 H 6.419686 4.447501 4.797089 7.182644 6.979106 45 H 6.339444 6.858993 8.567869 6.881376 4.849455 46 H 4.541330 5.121018 6.101648 4.615289 3.704763 47 H 8.284758 8.705062 10.370767 8.626208 6.868523 48 H 7.023322 7.435402 8.466956 6.967763 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749817 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095829 6.828489 4.139497 4.715404 22 C 6.643321 7.240932 1.373287 8.005497 8.520455 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875242 7.707176 1.467794 9.227316 9.083151 25 C 4.593752 4.088114 7.273509 5.190211 4.735623 26 C 9.101696 9.074451 2.508411 10.468751 10.447216 27 C 8.044985 7.455835 2.477827 9.343363 8.831467 28 C 10.286773 10.054021 3.777594 11.643891 11.437171 29 C 9.360572 8.614046 3.757830 10.638856 9.975595 30 C 10.406323 9.851860 4.267277 11.724806 11.227263 31 C 11.745574 11.060552 5.696125 13.047268 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821228 33 H 4.123029 4.469498 3.599314 5.447252 5.719866 34 H 2.911256 4.165833 4.695167 4.192880 5.161619 35 H 4.560451 3.809867 4.072292 5.582873 4.971210 36 H 3.376469 2.978585 5.339537 4.162207 3.832173 37 H 4.562152 4.610648 4.326324 5.529882 5.567501 38 H 3.982753 2.872306 4.854443 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593897 7.095311 3.970986 5.093091 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474725 4.613425 7.991499 5.950035 5.147262 45 H 9.242327 9.483055 2.740984 10.614336 10.832011 46 H 7.264331 6.481482 2.664157 8.516896 7.845689 47 H 11.229208 11.091936 4.655977 12.595952 12.474308 48 H 9.686980 8.682659 4.627605 10.907027 10.007183 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711888 8.830622 0.000000 24 C 7.844018 2.536932 9.742249 0.000000 25 C 2.088776 7.646947 5.229355 7.989410 0.000000 26 C 8.942866 3.031957 11.056214 1.403336 9.161427 27 C 7.959596 3.767479 9.665127 1.403399 7.749015 28 C 9.986191 4.413396 12.144654 2.424900 9.992334 29 C 9.112884 4.950853 10.887352 2.425464 8.710074 30 C 10.065837 5.213671 12.071547 2.799734 9.789914 31 C 11.299304 6.618850 13.330885 4.228608 10.873285 32 H 4.795750 4.234698 4.850845 5.688860 5.923269 33 H 3.249442 3.771208 6.102927 4.611377 3.889072 34 H 2.646912 4.481988 5.145505 5.960051 4.132204 35 H 6.301966 4.868511 5.727056 4.860584 6.450383 36 H 5.962363 5.803520 4.328058 6.373980 6.413517 37 H 6.875242 4.699523 5.950569 5.373736 7.496196 38 H 3.673775 5.579373 5.080086 5.528075 3.133722 39 H 4.563262 7.204540 3.375758 7.307362 4.117116 40 H 4.626097 8.524117 2.163803 9.959942 5.920996 41 H 5.528893 9.387548 2.146254 9.745197 5.216007 42 H 1.080780 6.910115 4.801635 8.229449 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440431 44 H 3.133947 8.478228 5.777504 8.570716 1.081153 45 H 9.127104 2.741347 11.320249 2.164144 9.570433 46 H 7.298281 4.026474 8.742697 2.147549 6.978053 47 H 10.871457 5.079608 13.145594 3.409910 10.937018 48 H 9.411627 5.892243 11.021974 3.410703 8.778583 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131956 8.076765 7.510302 8.385450 33 H 5.716853 4.881183 6.806507 6.119040 6.982101 34 H 7.005533 6.401308 8.222845 7.713000 8.537699 35 H 6.182641 4.658023 7.120298 5.838358 6.975627 36 H 7.659281 6.337885 8.712960 7.571455 8.677668 37 H 6.512129 5.578436 7.609189 6.822845 7.747772 38 H 6.868402 5.147594 7.712168 6.221548 7.433790 39 H 8.701831 6.876636 9.572257 7.940960 9.237193 40 H 11.144830 10.183110 12.369357 11.506588 12.538438 41 H 11.132191 9.361911 12.046645 10.424372 11.727797 42 H 9.263503 8.506336 10.389201 9.717930 10.598528 43 H 2.930088 4.310250 4.261863 5.311690 5.293935 44 H 9.745311 8.179830 10.467789 9.021978 10.139115 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295794 3.306841 0.000000 34 H 9.899877 2.580935 1.778833 0.000000 35 H 8.215282 3.061753 4.278845 4.722919 0.000000 36 H 9.952631 2.503039 4.740266 4.524236 1.775893 37 H 9.054263 2.485512 4.903850 4.855917 1.774415 38 H 8.597640 4.033056 2.560415 3.472967 3.480696 39 H 10.376851 4.299989 4.507261 4.624587 3.483932 40 H 13.887848 4.520672 6.126479 4.665778 6.465090 41 H 12.858144 5.798298 6.571792 6.165766 5.526654 42 H 11.880079 4.722940 3.644495 2.545670 6.708017 43 H 6.628312 5.173743 4.587990 5.247686 5.931137 44 H 11.127804 6.856600 4.778549 5.183767 7.046705 45 H 4.583595 6.844428 5.935893 7.032748 6.641480 46 H 4.599187 5.558213 4.377815 5.886605 3.815837 47 H 2.672600 8.958694 7.704845 9.070990 8.136035 48 H 2.673289 8.038516 6.602139 8.237550 6.064596 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115729 4.659055 2.402309 0.000000 40 H 4.978529 6.192723 6.007489 4.954014 0.000000 41 H 4.495356 6.265498 4.738741 2.502602 4.302423 42 H 6.196415 7.013969 4.498289 5.230507 4.220466 43 H 6.849894 5.676924 6.556539 8.259587 9.368177 44 H 7.089114 8.242352 3.652962 4.475302 6.711775 45 H 7.968179 6.712075 7.407112 9.221828 11.202932 46 H 5.510524 4.979310 4.222166 5.847611 9.407392 47 H 9.698085 8.517420 8.749438 10.635282 13.285135 48 H 7.819000 7.243603 6.302778 7.904252 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430397 7.574256 0.000000 44 H 5.422330 4.165623 9.274276 0.000000 45 H 11.588948 9.326868 2.285490 10.236646 0.000000 46 H 8.331790 7.908009 4.774918 7.380497 4.298009 47 H 13.104224 11.229843 4.720158 11.421546 2.460728 48 H 10.349792 10.106367 6.331259 8.969588 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629283 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0566001288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0023034482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3540 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1463 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000635 -0.000000526 -0.000001040 2 9 0.000000583 -0.000000840 0.000000731 3 9 -0.000000559 0.000000916 0.000001946 4 8 -0.000000414 0.000000516 0.000000415 5 7 0.000000401 -0.000000310 0.000002122 6 7 -0.000000190 0.000000199 -0.000000992 7 7 -0.000000648 -0.000000551 0.000001281 8 7 -0.000000319 -0.000001159 0.000002379 9 7 -0.000000665 0.000000657 -0.000002413 10 6 -0.000000014 0.000000025 0.000000474 11 6 0.000000172 -0.000000182 -0.000000492 12 6 0.000000487 -0.000000660 0.000000898 13 6 -0.000000155 0.000000336 0.000000809 14 6 -0.000000389 0.000000455 -0.000001041 15 6 0.000000450 -0.000001251 -0.000001019 16 6 0.000000183 -0.000000149 0.000001016 17 6 -0.000000581 0.000001008 0.000001111 18 6 0.000000304 -0.000000351 -0.000001350 19 6 0.000000004 0.000000023 0.000001317 20 6 -0.000000770 0.000001210 0.000001457 21 6 0.000000802 -0.000000217 0.000002666 22 6 0.000000939 -0.000002027 -0.000001468 23 6 -0.000000333 0.000000713 0.000001640 24 6 0.000000174 -0.000000252 -0.000001638 25 6 0.000000747 0.000001468 0.000003878 26 6 0.000000509 -0.000000807 -0.000002076 27 6 -0.000000251 0.000000388 -0.000001488 28 6 0.000000204 -0.000000485 -0.000002329 29 6 -0.000000442 0.000000567 -0.000001597 30 6 -0.000000265 0.000000179 -0.000002041 31 6 -0.000000290 0.000000505 -0.000002336 32 1 0.000000352 -0.000000482 -0.000000478 33 1 0.000000479 -0.000000612 0.000000701 34 1 0.000000688 -0.000001028 0.000000821 35 1 -0.000000620 0.000000842 -0.000001041 36 1 -0.000000506 0.000000706 -0.000000764 37 1 -0.000000273 0.000000301 -0.000001671 38 1 -0.000000405 0.000000767 0.000001008 39 1 -0.000000844 0.000001366 0.000000983 40 1 0.000000319 -0.000000359 0.000001456 41 1 -0.000001082 0.000001749 0.000001660 42 1 0.000000862 -0.000001049 0.000002319 43 1 0.000001164 -0.000001834 -0.000001668 44 1 -0.000000322 0.000000619 0.000003256 45 1 0.000000754 -0.000001347 -0.000002270 46 1 -0.000000482 0.000000654 -0.000001061 47 1 0.000000432 -0.000000841 -0.000002643 48 1 -0.000000826 0.000001147 -0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003878 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000795 RMS 0.000000113 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= 5.50D-11 DEPred=-2.24D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.24717044D-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= 2.08477943D-03 Quartic linear search produced a step of -0.85942. Iteration 1 RMS(Cart)= 0.00003709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 0.00000 -0.00000 2.04815 R36 2.62273 0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A17 1.85764 0.00000 -0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 -0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 -0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 -0.00000 0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 -0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 -0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 -0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 -0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 -0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 -0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 0.00000 2.15662 A69 2.10802 -0.00000 -0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 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0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00001 0.00001 0.02390 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 -0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 -0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 -0.00000 -0.00000 -0.00001 3.12421 D112 -0.01093 -0.00000 -0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.869359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645125 2.625607 2 9 0 -3.560381 -0.997028 1.758466 3 9 0 -6.956540 -0.901357 -1.468939 4 8 0 -0.770052 0.266322 -1.211788 5 7 0 -2.127416 1.985369 0.758428 6 7 0 1.553464 -1.072892 0.258505 7 7 0 -1.847157 2.694279 -0.356587 8 7 0 -3.715118 3.485910 0.629582 9 7 0 8.604799 0.948104 -1.738056 10 6 0 -1.495739 -0.219748 -0.106955 11 6 0 -0.874992 -1.587790 0.300832 12 6 0 -1.371151 0.792302 1.060034 13 6 0 -2.971508 -0.418704 -0.465824 14 6 0 -0.802830 -2.540069 -0.894114 15 6 0 0.486435 -1.413599 0.912340 16 6 0 -3.933701 -0.792081 0.472932 17 6 0 -3.419121 -0.218008 -1.772634 18 6 0 2.652041 -0.969274 1.079842 19 6 0 -5.274920 -0.960552 0.168013 20 6 0 -4.754763 -0.376496 -2.130780 21 6 0 -3.248266 2.459385 1.322245 22 6 0 2.407035 -1.242417 2.403202 23 6 0 -5.662750 -0.745295 -1.148037 24 6 0 3.938454 -0.572859 0.494678 25 6 0 -2.827844 3.582712 -0.387834 26 6 0 5.135994 -0.650156 1.222191 27 6 0 3.975495 -0.100823 -0.826434 28 6 0 6.337640 -0.258629 0.653754 29 6 0 5.172004 0.291887 -1.406227 30 6 0 6.360796 0.216239 -0.666395 31 6 0 7.597637 0.619479 -1.257415 32 1 0 -1.535686 -2.012695 1.063693 33 1 0 -0.318985 1.059881 1.182457 34 1 0 -1.749383 0.384431 1.996075 35 1 0 -0.130772 -2.138361 -1.653798 36 1 0 -1.793458 -2.675402 -1.336219 37 1 0 -0.427951 -3.516450 -0.576253 38 1 0 -0.979130 1.217311 -1.286381 39 1 0 -2.686999 0.064198 -2.521124 40 1 0 -5.989051 -1.246856 0.931388 41 1 0 -5.092933 -0.218770 -3.149158 42 1 0 -3.672751 2.036737 2.221837 43 1 0 3.089895 -1.218553 3.241065 44 1 0 -2.894419 4.325748 -1.170366 45 1 0 5.135253 -1.030827 2.238655 46 1 0 3.048567 -0.045072 -1.387212 47 1 0 7.260738 -0.322630 1.220834 48 1 0 5.194271 0.659043 -2.427347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266662 6.300971 0.000000 5 N 4.998581 3.456610 6.051015 2.946067 0.000000 6 N 2.562269 5.329827 8.685255 3.058429 4.811627 7 N 5.874074 4.586320 6.346000 2.790430 1.350688 8 N 7.092961 4.625479 5.844546 4.736011 2.188384 9 N 9.346483 12.806280 15.673168 9.414330 11.067465 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112076 6.370911 2.395154 3.813846 12 C 3.594501 2.912428 6.360877 2.408143 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952462 4.125682 6.394056 2.824504 4.996500 15 C 1.749860 4.155260 7.831396 2.985435 4.290558 16 C 5.230959 1.354241 3.594490 3.737268 3.325417 17 C 6.230561 3.618770 3.615596 2.750761 3.595782 18 C 2.537307 6.249439 9.941112 4.299882 5.628181 19 C 6.549093 2.338913 2.347543 4.868564 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563867 21 C 5.881044 3.497784 5.730321 4.168020 1.341225 22 C 1.713114 6.007159 10.138359 5.043643 5.803889 23 C 7.500754 3.595982 1.342097 4.996592 4.856925 24 C 3.976587 7.616404 11.075405 5.078020 6.588541 25 C 7.018626 5.110502 6.190459 3.988966 2.087108 26 C 4.704941 8.719796 12.390910 6.453338 7.740684 27 C 4.966000 8.017127 10.980121 4.775302 6.641499 28 C 6.079131 9.986814 13.477913 7.367164 8.758062 29 C 6.285008 9.377161 12.187261 5.945291 7.799689 30 C 6.760637 10.285025 13.388224 7.151850 8.786904 31 C 8.185518 11.670904 14.634950 8.375263 10.025265 32 H 2.798284 2.369320 6.085634 3.310277 4.053128 33 H 3.249177 3.881921 7.411713 2.562344 2.075272 34 H 3.285816 2.290110 6.385457 3.356103 2.058563 35 H 4.398233 4.970755 6.939413 2.527163 5.177892 36 H 4.823027 3.939039 5.460976 3.117144 5.120728 37 H 3.893265 4.648711 7.089292 3.851013 5.910969 38 H 5.148864 4.564784 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502041 2.330215 3.841809 40 H 6.966787 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377895 42 H 5.774121 3.071004 5.747825 4.832164 2.128912 43 H 2.450279 6.817137 11.100253 6.077167 6.606734 44 H 7.961939 6.111751 6.626658 4.581876 3.128245 45 H 4.438191 8.708948 12.648102 6.961378 8.002179 46 H 4.890283 7.381037 10.042015 3.835308 5.959636 47 H 6.784024 10.855435 14.481049 8.411783 9.678745 48 H 7.108606 9.844163 12.288027 6.099587 8.094159 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976986 2.255768 0.000000 9 N 7.602105 10.686485 12.799474 0.000000 10 C 3.187328 2.945737 4.381784 10.297827 0.000000 11 C 2.482803 4.439980 5.823815 10.022687 1.556649 12 C 3.560164 2.418867 3.596526 10.362102 1.549720 13 C 4.629038 3.311610 4.122970 11.725938 1.531752 14 C 3.005539 5.364509 6.864073 10.068916 2.546298 15 C 1.296971 4.891880 6.460510 8.860591 2.528489 16 C 5.498528 4.146862 4.286435 12.850318 2.570504 17 C 5.439022 3.599677 4.424620 12.080383 2.544383 18 C 1.375573 5.977268 7.784093 6.859462 4.378853 19 C 6.829908 5.038110 4.734665 14.139401 3.860907 20 C 6.781400 4.586022 4.859901 13.430812 3.839489 21 C 6.055174 2.199263 1.323437 12.334689 3.505954 22 C 2.314530 6.419670 7.936218 7.769214 4.751672 23 C 7.359309 5.197673 4.985608 14.379801 4.327127 24 C 2.448262 6.698668 8.664236 5.391957 5.478787 25 C 6.425594 1.323645 1.353425 11.809724 4.038824 26 C 3.733887 7.902037 9.787768 4.832195 6.777298 27 C 2.826348 6.475850 8.609888 4.833400 5.519619 28 C 4.869043 8.759644 10.727539 3.509554 7.870325 29 C 4.210437 7.492787 9.660603 3.510671 6.812392 30 C 5.062384 8.579461 10.672130 2.592225 7.888486 31 C 6.457101 9.711870 11.821828 1.163351 9.204203 32 H 3.327824 4.926440 5.930685 10.929116 2.141651 33 H 2.984706 2.715737 4.210108 9.390197 2.164437 34 H 4.006462 3.298482 3.917983 11.021367 2.202749 35 H 2.762025 5.289909 7.049381 9.265181 2.817256 36 H 4.038945 5.458574 6.746770 11.018849 2.762238 37 H 3.254813 6.374602 7.828955 10.142614 3.496949 38 H 3.747763 1.949211 4.037709 9.598342 1.929526 39 H 5.196234 3.508259 4.763622 11.353378 2.707017 40 H 7.574468 5.860606 5.259366 14.997474 4.724718 41 H 7.517732 5.178742 5.468263 13.819576 4.711136 42 H 6.390445 3.226984 2.153410 12.946200 3.905685 43 H 3.358199 7.254505 8.675254 7.739523 5.764971 44 H 7.139373 2.102542 2.149113 11.998448 4.873262 45 H 4.092918 8.328611 10.065739 5.636324 7.080240 46 H 2.449516 5.703889 7.891940 5.655193 4.724435 47 H 5.836260 9.723361 11.632883 3.489455 8.857172 48 H 4.844468 7.616558 9.834288 3.491472 7.135316 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165197 3.069465 1.395166 3.837529 4.485194 17 C 3.556425 3.638532 1.395847 3.606764 4.887933 18 C 3.664611 4.391994 5.858030 4.277854 2.217054 19 C 4.446396 4.371225 2.449705 4.860307 5.826877 20 C 4.736306 4.795437 2.440053 4.672063 6.148685 21 C 4.801597 2.524180 3.399585 5.990571 5.395926 22 C 3.912920 4.496539 6.151304 4.781153 2.437350 23 C 5.072638 5.065334 2.795507 5.186957 6.519530 24 C 4.923101 5.511370 6.978103 5.317747 3.577390 25 C 5.569738 3.464775 4.004753 6.468806 6.134984 26 C 6.153048 6.667076 8.284598 6.581804 4.721996 27 C 5.197020 5.739604 6.963616 5.365341 4.113424 28 C 7.342566 7.790698 9.377597 7.654226 5.969709 29 C 6.558459 7.010402 8.228371 6.631807 5.498999 30 C 7.519752 7.943262 9.356030 7.678973 6.297372 31 C 8.893009 9.264966 10.649473 8.982348 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845447 1.092538 3.455275 4.184005 2.615295 34 H 2.743731 1.088849 2.863488 4.219225 3.066965 35 H 2.162769 4.182368 3.526795 1.090940 2.737022 36 H 2.169428 4.236194 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733860 38 H 3.224698 2.416604 2.705445 3.781912 3.728799 39 H 3.738432 3.884107 2.130352 3.602702 4.903392 40 H 5.164053 5.049724 3.426894 5.648164 6.477660 41 H 5.618512 5.708873 3.426470 5.373885 7.003766 42 H 4.965371 2.862825 3.707351 6.236405 5.560434 43 H 4.949913 5.357366 7.149923 5.830902 3.498429 44 H 6.419692 4.447502 4.797098 7.182653 6.979108 45 H 6.339433 6.859026 8.567875 6.881343 4.849447 46 H 4.541341 5.120948 6.101628 4.615345 3.704771 47 H 8.284752 8.705081 10.370772 8.626190 6.868519 48 H 7.023331 7.435345 8.466940 6.967807 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749816 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429749 4.095839 6.828476 4.139510 4.715415 22 C 6.643318 7.240933 1.373287 8.005495 8.520456 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875237 7.707174 1.467794 9.227312 9.083150 25 C 4.593762 4.088123 7.273499 5.190221 4.735632 26 C 9.101697 9.074454 2.508410 10.468752 10.447219 27 C 8.044971 7.455828 2.477827 9.343353 8.831462 28 C 10.286773 10.054023 3.777593 11.643891 11.437173 29 C 9.360560 8.614039 3.757829 10.638847 9.975591 30 C 10.406317 9.851858 4.267277 11.724801 11.227262 31 C 11.745567 11.060551 5.696124 13.047263 12.423225 32 H 2.754881 3.848763 4.315791 3.986366 4.821230 33 H 4.123028 4.469497 3.599304 5.447251 5.719865 34 H 2.911252 4.165829 4.695160 4.192875 5.161614 35 H 4.560451 3.809870 4.072297 5.582875 4.971214 36 H 3.376472 2.978594 5.339540 4.162211 3.832182 37 H 4.562154 4.610655 4.326327 5.529887 5.567510 38 H 3.982753 2.872305 4.854437 5.031120 4.184333 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.336012 4.593909 7.095297 3.971004 5.093105 43 H 7.561438 8.276809 2.219176 8.915175 9.544865 44 H 5.474733 4.613432 7.991490 5.950043 5.147269 45 H 9.242332 9.483060 2.740982 10.614340 10.832014 46 H 7.264311 6.481469 2.664158 8.516881 7.845680 47 H 11.229211 11.091942 4.655976 12.595955 12.474313 48 H 9.686963 8.682649 4.627605 10.907014 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845015 0.000000 23 C 4.711899 8.830621 0.000000 24 C 7.843999 2.536931 9.742247 0.000000 25 C 2.088776 7.646941 5.229363 7.989393 0.000000 26 C 8.942878 3.031959 11.056216 1.403335 9.161445 27 C 7.959536 3.767474 9.665120 1.403399 7.748950 28 C 9.986194 4.413396 12.144656 2.424899 9.992342 29 C 9.112824 4.950848 10.887346 2.425463 8.710007 30 C 10.065807 5.213668 12.071545 2.799734 9.789885 31 C 11.299271 6.618847 13.330883 4.228607 10.873251 32 H 4.795756 4.234698 4.850846 5.688859 5.923274 33 H 3.249437 3.771204 6.102925 4.611363 3.889070 34 H 2.646910 4.481985 5.145500 5.960041 4.132203 35 H 6.301973 4.868514 5.727059 4.860591 6.450390 36 H 5.962376 5.803521 4.328065 6.373985 6.413530 37 H 6.875250 4.699524 5.950576 5.373743 7.496205 38 H 3.673780 5.579372 5.080085 5.528066 3.133729 39 H 4.563269 7.204541 3.375758 7.307362 4.117123 40 H 4.626110 8.524113 2.163803 9.959937 5.921005 41 H 5.528902 9.387549 2.146254 9.745198 5.216014 42 H 1.080780 6.910104 4.801650 8.229430 3.148696 43 H 7.575051 1.081149 9.802908 2.946119 8.440420 44 H 3.133947 8.478223 5.777511 8.570699 1.081153 45 H 9.127145 2.741354 11.320251 2.164144 9.570481 46 H 7.298189 4.026467 8.742686 2.147550 6.977950 47 H 10.871479 5.079610 13.145598 3.409909 10.937047 48 H 9.411541 5.892236 11.021965 3.410703 8.778485 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131962 8.076761 7.510307 8.385451 33 H 5.716869 4.881130 6.806515 6.118991 6.982081 34 H 7.005546 6.401270 8.222851 7.712964 8.537683 35 H 6.182628 4.658060 7.120291 5.838393 6.975641 36 H 7.659268 6.337914 8.712953 7.571484 8.677679 37 H 6.512106 5.578480 7.609175 6.822887 7.747786 38 H 6.868413 5.147556 7.712175 6.221512 7.433776 39 H 8.701835 6.876630 9.572261 7.940955 9.237193 40 H 11.144830 10.183099 12.369356 11.506577 12.538432 41 H 11.132194 9.361910 12.046648 10.424371 11.727799 42 H 9.263513 8.506279 10.389202 9.717872 10.598498 43 H 2.930093 4.310239 4.261863 5.311679 5.293928 44 H 9.745331 8.179764 10.467800 9.021909 10.139085 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295772 3.306840 0.000000 34 H 9.899860 2.580933 1.778833 0.000000 35 H 8.215297 3.061753 4.278845 4.722917 0.000000 36 H 9.952644 2.503039 4.740267 4.524235 1.775893 37 H 9.054278 2.485513 4.903849 4.855916 1.774415 38 H 8.597626 4.033056 2.560417 3.472967 3.480694 39 H 10.376851 4.299991 4.507260 4.624583 3.483937 40 H 13.887842 4.520671 6.126477 4.665773 6.465090 41 H 12.858146 5.798301 6.571790 6.165761 5.526660 42 H 11.880045 4.722948 3.644490 2.545669 6.708025 43 H 6.628305 5.173743 4.587984 5.247682 5.931141 44 H 11.127769 6.856605 4.778548 5.183767 7.046712 45 H 4.583596 6.844416 5.935935 7.032781 6.641449 46 H 4.599186 5.558224 4.377730 5.886546 3.815904 47 H 2.672600 8.958688 7.704869 9.071009 8.136019 48 H 2.673289 8.038525 6.602071 8.237500 6.064646 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818357 0.000000 39 H 3.115738 4.659062 2.402307 0.000000 40 H 4.978532 6.192727 6.007489 4.954014 0.000000 41 H 4.495367 6.265508 4.738739 2.502602 4.302423 42 H 6.196430 7.013980 4.498294 5.230516 4.220484 43 H 6.849896 5.676926 6.556536 8.259588 9.368173 44 H 7.089127 8.242360 3.652968 4.475308 6.711783 45 H 7.968149 6.712024 7.407137 9.221834 11.202935 46 H 5.510575 4.979387 4.222098 5.847599 9.407376 47 H 9.698068 8.517391 8.749455 10.635288 13.285137 48 H 7.819044 7.243665 6.302725 7.904243 11.831325 41 42 43 44 45 41 H 0.000000 42 H 5.995984 0.000000 43 H 10.430398 7.574241 0.000000 44 H 5.422336 4.165623 9.274266 0.000000 45 H 11.588950 9.326906 2.285510 10.236697 0.000000 46 H 8.331785 7.907925 4.774905 7.380391 4.298010 47 H 13.104229 11.229862 4.720163 11.421579 2.460729 48 H 10.349790 10.106287 6.331245 8.969484 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570617022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027650235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3302 2900. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000895 -0.000001426 -0.000001106 2 9 0.000000630 -0.000000869 0.000000829 3 9 -0.000000351 0.000000932 0.000002006 4 8 -0.000000401 0.000000637 0.000000563 5 7 0.000000610 -0.000000392 0.000001971 6 7 -0.000000013 -0.000000220 -0.000001177 7 7 0.000000035 0.000000489 0.000002226 8 7 0.000000531 -0.000000136 0.000003432 9 7 -0.000000500 0.000000720 -0.000002480 10 6 0.000000066 0.000000103 0.000000263 11 6 0.000000110 -0.000000339 -0.000000408 12 6 0.000000279 -0.000000657 0.000000966 13 6 -0.000000143 0.000000293 0.000000946 14 6 -0.000000364 0.000000534 -0.000001050 15 6 0.000000181 -0.000000217 -0.000000855 16 6 0.000000045 -0.000000138 0.000000789 17 6 -0.000000636 0.000000957 0.000001060 18 6 0.000000413 -0.000000622 -0.000001413 19 6 0.000000157 0.000000012 0.000001428 20 6 -0.000000657 0.000001234 0.000001489 21 6 0.000000105 -0.000000665 0.000002212 22 6 0.000000796 -0.000001384 -0.000001429 23 6 -0.000000669 0.000000672 0.000001526 24 6 0.000000188 -0.000000353 -0.000001641 25 6 -0.000000245 0.000000044 0.000002473 26 6 0.000000364 -0.000000708 -0.000002003 27 6 -0.000000219 0.000000221 -0.000001493 28 6 0.000000324 -0.000000476 -0.000002360 29 6 -0.000000462 0.000000623 -0.000001612 30 6 -0.000000171 0.000000207 -0.000002084 31 6 -0.000000578 0.000000377 -0.000002196 32 1 0.000000343 -0.000000523 -0.000000537 33 1 0.000000463 -0.000000668 0.000000650 34 1 0.000000779 -0.000000965 0.000000863 35 1 -0.000000605 0.000000834 -0.000001053 36 1 -0.000000506 0.000000738 -0.000000753 37 1 -0.000000286 0.000000302 -0.000001641 38 1 -0.000000427 0.000000655 0.000000966 39 1 -0.000000876 0.000001352 0.000000969 40 1 0.000000274 -0.000000354 0.000001418 41 1 -0.000001087 0.000001745 0.000001665 42 1 0.000000910 -0.000001098 0.000002335 43 1 0.000001097 -0.000001820 -0.000001651 44 1 -0.000000280 0.000000678 0.000003289 45 1 0.000000764 -0.000001274 -0.000002301 46 1 -0.000000488 0.000000645 -0.000001027 47 1 0.000000417 -0.000000818 -0.000002660 48 1 -0.000000811 0.000001115 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003432 RMS 0.000001114 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 0.000000045 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= -2.18D-11 DEPred=-4.87D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.42755271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477947D-03 Quartic linear search produced a step of -0.31514. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.708171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645120 2.625606 2 9 0 -3.560385 -0.997029 1.758463 3 9 0 -6.956535 -0.901358 -1.468949 4 8 0 -0.770051 0.266336 -1.211780 5 7 0 -2.127422 1.985369 0.758444 6 7 0 1.553466 -1.072886 0.258504 7 7 0 -1.847162 2.694288 -0.356566 8 7 0 -3.715139 3.485894 0.629592 9 7 0 8.604806 0.948081 -1.738066 10 6 0 -1.495740 -0.219741 -0.106951 11 6 0 -0.874990 -1.587784 0.300830 12 6 0 -1.371154 0.792302 1.060044 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802826 -2.540057 -0.894121 15 6 0 0.486436 -1.413593 0.912339 16 6 0 -3.933701 -0.792080 0.472928 17 6 0 -3.419117 -0.218000 -1.772635 18 6 0 2.652043 -0.969271 1.079841 19 6 0 -5.274920 -0.960553 0.168007 20 6 0 -4.754759 -0.376491 -2.130784 21 6 0 -3.248283 2.459370 1.322252 22 6 0 2.407036 -1.242418 2.403200 23 6 0 -5.662747 -0.745294 -1.148044 24 6 0 3.938457 -0.572860 0.494676 25 6 0 -2.827857 3.582712 -0.387815 26 6 0 5.135992 -0.650123 1.222201 27 6 0 3.975504 -0.100861 -0.826450 28 6 0 6.337639 -0.258602 0.653762 29 6 0 5.172014 0.291843 -1.406245 30 6 0 6.360801 0.216228 -0.666402 31 6 0 7.597643 0.619461 -1.257424 32 1 0 -1.535685 -2.012693 1.063688 33 1 0 -0.318988 1.059884 1.182466 34 1 0 -1.749383 0.384426 1.996084 35 1 0 -0.130768 -2.138345 -1.653802 36 1 0 -1.793454 -2.675388 -1.336227 37 1 0 -0.427948 -3.516439 -0.576264 38 1 0 -0.979131 1.217324 -1.286369 39 1 0 -2.686995 0.064209 -2.521123 40 1 0 -5.989052 -1.246861 0.931379 41 1 0 -5.092926 -0.218762 -3.149163 42 1 0 -3.672771 2.036711 2.221838 43 1 0 3.089897 -1.218562 3.241063 44 1 0 -2.894432 4.325753 -1.170343 45 1 0 5.135247 -1.030761 2.238677 46 1 0 3.048579 -0.045135 -1.387236 47 1 0 7.260732 -0.322577 1.220850 48 1 0 5.194286 0.658969 -2.427375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550891 4.266662 6.300971 0.000000 5 N 4.998574 3.456605 6.051017 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058428 4.811632 7 N 5.874067 4.586317 6.346004 2.790432 1.350688 8 N 7.092956 4.625463 5.844528 4.736005 2.188384 9 N 9.346485 12.806288 15.673168 9.414334 11.067485 10 C 3.817422 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370910 2.395154 3.813846 12 C 3.594495 2.912427 6.360879 2.408142 1.444407 13 C 4.996166 2.372488 4.137592 2.423249 2.826810 14 C 3.952464 4.125684 6.394052 2.824505 4.996500 15 C 1.749860 4.155263 7.831395 2.985432 4.290557 16 C 5.230959 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615596 2.750762 3.595785 18 C 2.537307 6.249444 9.941112 4.299881 5.628186 19 C 6.549094 2.338913 2.347543 4.868564 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563871 21 C 5.881040 3.497768 5.730308 4.168015 1.341226 22 C 1.713114 6.007164 10.138360 5.043641 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616410 11.075405 5.078021 6.588550 25 C 7.018620 5.110493 6.190454 3.988963 2.087109 26 C 4.704941 8.719798 12.390909 6.453333 7.740676 27 C 4.966002 8.017139 10.980122 4.775312 6.641532 28 C 6.079131 9.986817 13.477912 7.367161 8.758060 29 C 6.285009 9.377172 12.187262 5.945301 7.799722 30 C 6.760638 10.285032 13.388223 7.151853 8.786920 31 C 8.185520 11.670912 14.634949 8.375266 10.025284 32 H 2.798284 2.369324 6.085634 3.310276 4.053126 33 H 3.249171 3.881922 7.411714 2.562341 2.075271 34 H 3.285809 2.290111 6.385462 3.356103 2.058564 35 H 4.398234 4.970757 6.939410 2.527164 5.177893 36 H 4.823029 3.939041 5.460971 3.117144 5.120727 37 H 3.893269 4.648714 7.089287 3.851014 5.910969 38 H 5.148859 4.564782 6.344408 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330216 3.841814 40 H 6.966790 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377899 42 H 5.774116 3.070982 5.747806 4.832158 2.128911 43 H 2.450279 6.817142 11.100254 6.077166 6.606738 44 H 7.961933 6.111743 6.626654 4.581874 3.128245 45 H 4.438191 8.708947 12.648100 6.961370 8.002156 46 H 4.890285 7.381052 10.042017 3.835328 5.959688 47 H 6.784024 10.855436 14.481047 8.411777 9.678733 48 H 7.108608 9.844177 12.288029 6.099602 8.094207 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976989 2.255768 0.000000 9 N 7.602104 10.686506 12.799505 0.000000 10 C 3.187329 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823808 10.022686 1.556649 12 C 3.560168 2.418867 3.596525 10.362116 1.549720 13 C 4.629038 3.311613 4.122956 11.725942 1.531752 14 C 3.005536 5.364511 6.864063 10.068907 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528488 16 C 5.498530 4.146863 4.286417 12.850323 2.570504 17 C 5.439020 3.599683 4.424608 12.080383 2.544383 18 C 1.375573 5.977271 7.784101 6.859462 4.378855 19 C 6.829909 5.038112 4.734646 14.139405 3.860908 20 C 6.781398 4.586028 4.859887 13.430811 3.839489 21 C 6.055178 2.199263 1.323437 12.334717 3.505947 22 C 2.314530 6.419670 7.936224 7.769216 4.751672 23 C 7.359309 5.197678 4.985591 14.379802 4.327128 24 C 2.448262 6.698675 8.664250 5.391958 5.478790 25 C 6.425598 1.323645 1.353426 11.809751 4.038821 26 C 3.733890 7.902026 9.787765 4.832195 6.777295 27 C 2.826345 6.475885 8.609928 4.833400 5.519630 28 C 4.869045 8.759639 10.727543 3.509554 7.870325 29 C 4.210435 7.492823 9.660646 3.510671 6.812402 30 C 5.062384 8.579477 10.672154 2.592225 7.888490 31 C 6.457101 9.711889 11.821857 1.163351 9.204208 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984710 2.715734 4.210112 9.390213 2.164436 34 H 4.006464 3.298482 3.917984 11.021379 2.202750 35 H 2.762021 5.289913 7.049374 9.265170 2.817257 36 H 4.038942 5.458576 6.746757 11.018839 2.762237 37 H 3.254810 6.374604 7.828946 10.142601 3.496949 38 H 3.747765 1.949214 4.037705 9.598352 1.929526 39 H 5.196231 3.508268 4.763614 11.353377 2.707017 40 H 7.574470 5.860607 5.259347 14.997479 4.724718 41 H 7.517729 5.178750 5.468251 13.819572 4.711136 42 H 6.390448 3.226984 2.153410 12.946229 3.905676 43 H 3.358199 7.254508 8.675264 7.739527 5.764972 44 H 7.139376 2.102542 2.149113 11.998477 4.873260 45 H 4.092923 8.328584 10.065717 5.636323 7.080234 46 H 2.449509 5.703946 7.891999 5.655193 4.724452 47 H 5.836263 9.723346 11.632876 3.489454 8.857169 48 H 4.844465 7.616610 9.834348 3.491472 7.135330 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887931 18 C 3.664611 4.391998 5.858031 4.277852 2.217055 19 C 4.446397 4.371226 2.449705 4.860306 5.826877 20 C 4.736304 4.795439 2.440053 4.672058 6.148683 21 C 4.801591 2.524179 3.399573 5.990563 5.395924 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511377 6.978104 5.317743 3.577391 25 C 5.569735 3.464775 4.004748 6.468802 6.134982 26 C 6.153051 6.667070 8.284596 6.581810 4.721998 27 C 5.197017 5.739630 6.963623 5.365323 4.113423 28 C 7.342568 7.790696 9.377596 7.654229 5.969710 29 C 6.558457 7.010427 8.228378 6.631790 5.498998 30 C 7.519751 7.943274 9.356032 7.678965 6.297372 31 C 8.893008 9.264979 10.649476 8.982339 7.707817 32 H 1.094997 2.809819 2.634733 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615294 34 H 2.743731 1.088849 2.863492 4.219225 3.066963 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165375 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728797 39 H 3.738430 3.884110 2.130352 3.602697 4.903388 40 H 5.164054 5.049725 3.426894 5.648163 6.477662 41 H 5.618510 5.708876 3.426470 5.373880 7.003763 42 H 4.965362 2.862824 3.707335 6.236393 5.560431 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419689 4.447502 4.797093 7.182650 6.979106 45 H 6.339438 6.859008 8.567871 6.881360 4.849451 46 H 4.541335 5.120988 6.101639 4.615314 3.704767 47 H 8.284755 8.705072 10.370769 8.626198 6.868521 48 H 7.023326 7.435379 8.466949 6.967782 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429733 4.095829 6.828483 4.139494 4.715403 22 C 6.643321 7.240932 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707173 1.467795 9.227315 9.083149 25 C 4.593754 4.088120 7.273504 5.190213 4.735628 26 C 9.101697 9.074451 2.508411 10.468752 10.447216 27 C 8.044980 7.455831 2.477827 9.343359 8.831463 28 C 10.286774 10.054021 3.777593 11.643891 11.437170 29 C 9.360568 8.614041 3.757830 10.638852 9.975592 30 C 10.406322 9.851858 4.267277 11.724805 11.227261 31 C 11.745572 11.060551 5.696124 13.047266 12.423224 32 H 2.754883 3.848762 4.315791 3.986367 4.821229 33 H 4.123029 4.469498 3.599309 5.447252 5.719865 34 H 2.911256 4.165833 4.695162 4.192880 5.161619 35 H 4.560451 3.809867 4.072293 5.582874 4.971210 36 H 3.376471 2.978588 5.339538 4.162209 3.832176 37 H 4.562154 4.610651 4.326325 5.529885 5.567504 38 H 3.982753 2.872306 4.854438 5.031119 4.184334 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335990 4.593896 7.095305 3.970982 5.093090 43 H 7.561441 8.276809 2.219177 8.915179 9.544865 44 H 5.474726 4.613430 7.991494 5.950036 5.147267 45 H 9.242330 9.483056 2.740983 10.614339 10.832012 46 H 7.264322 6.481474 2.664157 8.516889 7.845683 47 H 11.229211 11.091937 4.655977 12.595955 12.474309 48 H 9.686973 8.682653 4.627605 10.907022 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711886 8.830622 0.000000 24 C 7.844013 2.536932 9.742248 0.000000 25 C 2.088776 7.646944 5.229358 7.989404 0.000000 26 C 8.942875 3.031958 11.056215 1.403336 9.161437 27 C 7.959573 3.767477 9.665123 1.403399 7.748989 28 C 9.986198 4.413396 12.144655 2.424900 9.992341 29 C 9.112863 4.950852 10.887349 2.425464 8.710049 30 C 10.065829 5.213670 12.071545 2.799734 9.789906 31 C 11.299296 6.618849 13.330884 4.228608 10.873275 32 H 4.795748 4.234698 4.850846 5.688860 5.923271 33 H 3.249442 3.771206 6.102926 4.611371 3.889071 34 H 2.646912 4.481985 5.145505 5.960046 4.132204 35 H 6.301966 4.868512 5.727057 4.860586 6.450388 36 H 5.962364 5.803520 4.328061 6.373982 6.413524 37 H 6.875242 4.699523 5.950572 5.373739 7.496201 38 H 3.673776 5.579371 5.080085 5.528069 3.133727 39 H 4.563263 7.204539 3.375758 7.307360 4.117123 40 H 4.626093 8.524117 2.163803 9.959941 5.920997 41 H 5.528892 9.387548 2.146254 9.745196 5.216013 42 H 1.080780 6.910112 4.801632 8.229444 3.148697 43 H 7.575061 1.081149 9.802909 2.946121 8.440427 44 H 3.133947 8.478225 5.777506 8.570710 1.081153 45 H 9.127126 2.741350 11.320250 2.164144 9.570456 46 H 7.298243 4.026471 8.742691 2.147550 6.978009 47 H 10.871473 5.079609 13.145595 3.409910 10.937034 48 H 9.411595 5.892240 11.021969 3.410703 8.778545 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716861 4.881161 6.806512 6.119021 6.982095 34 H 7.005539 6.401291 8.222848 7.712986 8.537693 35 H 6.182633 4.658038 7.120293 5.838372 6.975632 36 H 7.659274 6.337897 8.712955 7.571466 8.677671 37 H 6.512117 5.578455 7.609181 6.822862 7.747776 38 H 6.868406 5.147577 7.712171 6.221532 7.433784 39 H 8.701831 6.876631 9.572257 7.940956 9.237191 40 H 11.144831 10.183106 12.369358 11.506584 12.538436 41 H 11.132190 9.361908 12.046644 10.424369 11.727795 42 H 9.263512 8.506315 10.389207 9.717910 10.598521 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745322 8.179804 10.467798 9.021952 10.139107 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306840 0.000000 34 H 9.899871 2.580932 1.778833 0.000000 35 H 8.215287 3.061753 4.278845 4.722918 0.000000 36 H 9.952635 2.503039 4.740266 4.524235 1.775893 37 H 9.054267 2.485513 4.903849 4.855915 1.774415 38 H 8.597635 4.033055 2.560415 3.472967 3.480696 39 H 10.376849 4.299989 4.507260 4.624587 3.483932 40 H 13.887847 4.520673 6.126479 4.665778 6.465090 41 H 12.858143 5.798299 6.571791 6.165767 5.526655 42 H 11.880071 4.722936 3.644495 2.545669 6.708015 43 H 6.628309 5.173743 4.587988 5.247683 5.931137 44 H 11.127795 6.856602 4.778548 5.183768 7.046711 45 H 4.583595 6.844423 5.935913 7.032762 6.641465 46 H 4.599186 5.558218 4.377779 5.886579 3.815866 47 H 2.672599 8.958691 7.704858 9.070999 8.136026 48 H 2.673289 8.038520 6.602111 8.237530 6.064617 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115732 4.659057 2.402309 0.000000 40 H 4.978531 6.192726 6.007489 4.954014 0.000000 41 H 4.495360 6.265502 4.738740 2.502602 4.302423 42 H 6.196414 7.013967 4.498290 5.230506 4.220461 43 H 6.849894 5.676923 6.556537 8.259586 9.368178 44 H 7.089122 8.242357 3.652967 4.475309 6.711775 45 H 7.968164 6.712051 7.407122 9.221828 11.202935 46 H 5.510546 4.979344 4.222135 5.847603 9.407385 47 H 9.698075 8.517405 8.749445 10.635283 13.285138 48 H 7.819019 7.243629 6.302755 7.904246 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430398 7.574253 0.000000 44 H 5.422336 4.165623 9.274272 0.000000 45 H 11.588947 9.326889 2.285498 10.236670 0.000000 46 H 8.331785 7.907974 4.774913 7.380453 4.298010 47 H 13.104224 11.229858 4.720160 11.421565 2.460728 48 H 10.349788 10.106337 6.331253 8.969547 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571864505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028897293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2822. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3594 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2822. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000963 -0.000001789 -0.000001178 2 9 0.000000586 -0.000000832 0.000000678 3 9 -0.000000564 0.000000909 0.000001949 4 8 -0.000000420 0.000000666 0.000000397 5 7 0.000000294 -0.000000403 0.000001682 6 7 0.000000198 -0.000000311 -0.000001049 7 7 0.000000172 0.000000422 0.000002323 8 7 0.000000575 0.000000081 0.000003262 9 7 -0.000000562 0.000000696 -0.000002459 10 6 -0.000000071 0.000000072 0.000000483 11 6 0.000000071 -0.000000074 -0.000000504 12 6 0.000000350 -0.000000481 0.000000867 13 6 -0.000000150 0.000000320 0.000000818 14 6 -0.000000344 0.000000449 -0.000000997 15 6 0.000000222 -0.000000236 -0.000000781 16 6 0.000000190 -0.000000211 0.000001067 17 6 -0.000000606 0.000000992 0.000001090 18 6 0.000000392 -0.000000797 -0.000001402 19 6 0.000000025 0.000000031 0.000001327 20 6 -0.000000781 0.000001188 0.000001468 21 6 0.000000498 -0.000000739 0.000002320 22 6 0.000000779 -0.000001006 -0.000001487 23 6 -0.000000331 0.000000739 0.000001587 24 6 0.000000082 -0.000000443 -0.000001663 25 6 -0.000000422 -0.000000133 0.000002663 26 6 0.000000459 -0.000000736 -0.000002095 27 6 -0.000000271 0.000000313 -0.000001403 28 6 0.000000246 -0.000000523 -0.000002331 29 6 -0.000000471 0.000000611 -0.000001577 30 6 -0.000000234 0.000000171 -0.000002041 31 6 -0.000000405 0.000000469 -0.000002284 32 1 0.000000331 -0.000000559 -0.000000501 33 1 0.000000422 -0.000000609 0.000000681 34 1 0.000000697 -0.000001010 0.000000822 35 1 -0.000000602 0.000000856 -0.000001049 36 1 -0.000000523 0.000000729 -0.000000750 37 1 -0.000000270 0.000000285 -0.000001665 38 1 -0.000000406 0.000000665 0.000000991 39 1 -0.000000848 0.000001368 0.000000985 40 1 0.000000308 -0.000000359 0.000001450 41 1 -0.000001077 0.000001745 0.000001676 42 1 0.000000796 -0.000001097 0.000002399 43 1 0.000001093 -0.000001739 -0.000001671 44 1 -0.000000272 0.000000655 0.000003300 45 1 0.000000757 -0.000001306 -0.000002265 46 1 -0.000000464 0.000000650 -0.000001046 47 1 0.000000408 -0.000000831 -0.000002661 48 1 -0.000000817 0.000001141 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001114 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 0.000000047 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= -2.23D-11 DEPred=-1.71D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.17914899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000019 0.000004 NO Predicted change in Energy=-1.224406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645148 2.625602 2 9 0 -3.560380 -0.997024 1.758469 3 9 0 -6.956542 -0.901355 -1.468933 4 8 0 -0.770054 0.266324 -1.211790 5 7 0 -2.127411 1.985371 0.758429 6 7 0 1.553464 -1.072891 0.258504 7 7 0 -1.847150 2.694283 -0.356585 8 7 0 -3.715115 3.485910 0.629579 9 7 0 8.604796 0.948115 -1.738052 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874992 -1.587789 0.300830 12 6 0 -1.371148 0.792302 1.060034 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802831 -2.540067 -0.894118 15 6 0 0.486434 -1.413601 0.912338 16 6 0 -3.933701 -0.792077 0.472934 17 6 0 -3.419123 -0.218007 -1.772633 18 6 0 2.652041 -0.969280 1.079841 19 6 0 -5.274921 -0.960548 0.168018 20 6 0 -4.754766 -0.376496 -2.130777 21 6 0 -3.248265 2.459384 1.322241 22 6 0 2.407036 -1.242432 2.403200 23 6 0 -5.662752 -0.745293 -1.148033 24 6 0 3.938454 -0.572862 0.494678 25 6 0 -2.827841 3.582710 -0.387837 26 6 0 5.135991 -0.650144 1.222196 27 6 0 3.975496 -0.100836 -0.826438 28 6 0 6.337637 -0.258615 0.653760 29 6 0 5.172004 0.291878 -1.406230 30 6 0 6.360795 0.216243 -0.666393 31 6 0 7.597635 0.619486 -1.257412 32 1 0 -1.535688 -2.012695 1.063690 33 1 0 -0.318981 1.059880 1.182454 34 1 0 -1.749378 0.384432 1.996076 35 1 0 -0.130770 -2.138359 -1.653799 36 1 0 -1.793459 -2.675396 -1.336225 37 1 0 -0.427956 -3.516449 -0.576257 38 1 0 -0.979130 1.217312 -1.286381 39 1 0 -2.687002 0.064197 -2.521124 40 1 0 -5.989051 -1.246851 0.931393 41 1 0 -5.092937 -0.218771 -3.149155 42 1 0 -3.672751 2.036735 2.221833 43 1 0 3.089897 -1.218577 3.241062 44 1 0 -2.894415 4.325747 -1.170369 45 1 0 5.135250 -1.030806 2.238664 46 1 0 3.048569 -0.045094 -1.387218 47 1 0 7.260734 -0.322605 1.220843 48 1 0 5.194273 0.659027 -2.427352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550904 4.266662 6.300970 0.000000 5 N 4.998595 3.456611 6.051019 2.946066 0.000000 6 N 2.562269 5.329826 8.685255 3.058430 4.811624 7 N 5.874087 4.586322 6.346008 2.790430 1.350688 8 N 7.092977 4.625476 5.844543 4.736007 2.188384 9 N 9.346484 12.806277 15.673169 9.414330 11.067456 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395155 3.813846 12 C 3.594515 2.912428 6.360878 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125685 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831395 2.985437 4.290558 16 C 5.230962 1.354241 3.594490 3.737268 3.325419 17 C 6.230565 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249439 9.941113 4.299886 5.628182 19 C 6.549095 2.338913 2.347543 4.868563 4.351303 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881060 3.497780 5.730317 4.168016 1.341226 22 C 1.713114 6.007159 10.138359 5.043649 5.803895 23 C 7.500755 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616403 11.075406 5.078023 6.588538 25 C 7.018641 5.110499 6.190458 3.988961 2.087109 26 C 4.704941 8.719793 12.390910 6.453338 7.740674 27 C 4.966001 8.017127 10.980122 4.775306 6.641501 28 C 6.079131 9.986810 13.477913 7.367164 8.758052 29 C 6.285008 9.377160 12.187263 5.945294 7.799688 30 C 6.760637 10.285022 13.388224 7.151851 8.786897 31 C 8.185519 11.670902 14.634950 8.375262 10.025257 32 H 2.798283 2.369322 6.085632 3.310277 4.053129 33 H 3.249193 3.881921 7.411714 2.562344 2.075271 34 H 3.285829 2.290110 6.385459 3.356103 2.058563 35 H 4.398227 4.970759 6.939417 2.527164 5.177893 36 H 4.823023 3.939044 5.460976 3.117139 5.120727 37 H 3.893255 4.648713 7.089289 3.851013 5.910969 38 H 5.148875 4.564784 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841812 40 H 6.966789 2.577772 2.610933 5.841307 5.038793 41 H 8.342803 5.199921 2.600402 4.761934 5.377899 42 H 5.774136 3.070998 5.747817 4.832161 2.128912 43 H 2.450279 6.817137 11.100253 6.077174 6.606743 44 H 7.961953 6.111750 6.626659 4.581871 3.128245 45 H 4.438190 8.708945 12.648101 6.961379 8.002166 46 H 4.890284 7.381038 10.042017 3.835315 5.959645 47 H 6.784024 10.855431 14.481048 8.411783 9.678731 48 H 7.108607 9.844163 12.288029 6.099590 8.094161 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602105 10.686474 12.799465 0.000000 10 C 3.187327 2.945738 4.381781 10.297825 0.000000 11 C 2.482803 4.439980 5.823813 10.022686 1.556649 12 C 3.560161 2.418867 3.596525 10.362096 1.549720 13 C 4.629038 3.311614 4.122966 11.725937 1.531752 14 C 3.005539 5.364509 6.864069 10.068917 2.546298 15 C 1.296971 4.891880 6.460509 8.860591 2.528490 16 C 5.498528 4.146867 4.286431 12.850317 2.570504 17 C 5.439022 3.599684 4.424616 12.080384 2.544383 18 C 1.375573 5.977267 7.784095 6.859462 4.378855 19 C 6.829908 5.038116 4.734661 14.139400 3.860908 20 C 6.781400 4.586030 4.859898 13.430813 3.839489 21 C 6.055171 2.199263 1.323437 12.334682 3.505951 22 C 2.314530 6.419675 7.936226 7.769215 4.751675 23 C 7.359309 5.197681 4.985606 14.379801 4.327128 24 C 2.448262 6.698664 8.664234 5.391957 5.478787 25 C 6.425590 1.323645 1.353425 11.809715 4.038821 26 C 3.733888 7.902025 9.787759 4.832195 6.777296 27 C 2.826346 6.475852 8.609891 4.833400 5.519621 28 C 4.869044 8.759631 10.727529 3.509554 7.870323 29 C 4.210436 7.492785 9.660603 3.510671 6.812392 30 C 5.062384 8.579453 10.672124 2.592225 7.888484 31 C 6.457101 9.711860 11.821820 1.163351 9.204201 32 H 3.327824 4.926442 5.930684 10.929116 2.141651 33 H 2.984701 2.715735 4.210110 9.390189 2.164436 34 H 4.006458 3.298482 3.917984 11.021360 2.202750 35 H 2.762023 5.289910 7.049379 9.265179 2.817257 36 H 4.038945 5.458573 6.746764 11.018848 2.762236 37 H 3.254816 6.374603 7.828952 10.142619 3.496949 38 H 3.747763 1.949211 4.037704 9.598339 1.929526 39 H 5.196234 3.508266 4.763618 11.353379 2.707016 40 H 7.574468 5.860612 5.259363 14.997473 4.724718 41 H 7.517733 5.178751 5.468261 13.819578 4.711137 42 H 6.390442 3.226984 2.153410 12.946195 3.905682 43 H 3.358199 7.254513 8.675266 7.739525 5.764976 44 H 7.139369 2.102542 2.149113 11.998438 4.873259 45 H 4.092920 8.328596 10.065726 5.636324 7.080238 46 H 2.449512 5.703898 7.891951 5.655193 4.724438 47 H 5.836262 9.723345 11.632869 3.489454 8.857169 48 H 4.844466 7.616559 9.834291 3.491472 7.135317 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837531 4.485194 17 C 3.556424 3.638533 1.395847 3.606762 4.887933 18 C 3.664611 4.391994 5.858031 4.277853 2.217055 19 C 4.446396 4.371226 2.449705 4.860309 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801595 2.524180 3.399580 5.990568 5.395926 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511368 6.978103 5.317747 3.577390 25 C 5.569735 3.464775 4.004750 6.468801 6.134982 26 C 6.153050 6.667069 8.284597 6.581809 4.721997 27 C 5.197019 5.739606 6.963617 5.365337 4.113423 28 C 7.342567 7.790690 9.377596 7.654230 5.969710 29 C 6.558458 7.010401 8.228372 6.631804 5.498998 30 C 7.519752 7.943257 9.356029 7.678973 6.297372 31 C 8.893008 9.264960 10.649472 8.982348 7.707817 32 H 1.094997 2.809822 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863489 4.219226 3.066964 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738430 3.884108 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003766 42 H 4.965369 2.862825 3.707345 6.236402 5.560434 43 H 4.949912 5.357373 7.149926 5.830899 3.498429 44 H 6.419688 4.447501 4.797095 7.182648 6.979106 45 H 6.339436 6.859016 8.567874 6.881351 4.849449 46 H 4.541338 5.120954 6.101631 4.615335 3.704768 47 H 8.284754 8.705071 10.370770 8.626196 6.868521 48 H 7.023328 7.435346 8.466941 6.967802 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749818 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429744 4.095835 6.828477 4.139505 4.715410 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875236 7.707176 1.467794 9.227312 9.083152 25 C 4.593759 4.088120 7.273500 5.190219 4.735630 26 C 9.101695 9.074454 2.508410 10.468750 10.447219 27 C 8.044972 7.455830 2.477827 9.343354 8.831465 28 C 10.286771 10.054024 3.777593 11.643889 11.437174 29 C 9.360560 8.614041 3.757829 10.638847 9.975593 30 C 10.406316 9.851859 4.267277 11.724801 11.227263 31 C 11.745566 11.060551 5.696124 13.047262 12.423226 32 H 2.754880 3.848760 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599304 5.447252 5.719866 34 H 2.911254 4.165830 4.695159 4.192877 5.161616 35 H 4.560455 3.809873 4.072294 5.582879 4.971218 36 H 3.376474 2.978589 5.339539 4.162214 3.832178 37 H 4.562154 4.610652 4.326328 5.529886 5.567506 38 H 3.982754 2.872307 4.854440 5.031120 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.336004 4.593903 7.095299 3.970996 5.093098 43 H 7.561439 8.276812 2.219176 8.915176 9.544867 44 H 5.474731 4.613430 7.991490 5.950042 5.147269 45 H 9.242330 9.483060 2.740982 10.614338 10.832015 46 H 7.264313 6.481472 2.664157 8.516883 7.845683 47 H 11.229209 11.091942 4.655976 12.595953 12.474313 48 H 9.686964 8.682651 4.627605 10.907015 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711895 8.830621 0.000000 24 C 7.843998 2.536931 9.742248 0.000000 25 C 2.088776 7.646949 5.229362 7.989391 0.000000 26 C 8.942870 3.031959 11.056216 1.403336 9.161435 27 C 7.959540 3.767475 9.665122 1.403399 7.748954 28 C 9.986186 4.413396 12.144655 2.424900 9.992332 29 C 9.112825 4.950850 10.887348 2.425464 8.710008 30 C 10.065802 5.213669 12.071545 2.799734 9.789879 31 C 11.299265 6.618847 13.330883 4.228607 10.873243 32 H 4.795755 4.234697 4.850844 5.688860 5.923272 33 H 3.249440 3.771210 6.102926 4.611359 3.889071 34 H 2.646911 4.481988 5.145502 5.960037 4.132204 35 H 6.301971 4.868510 5.727063 4.860589 6.450387 36 H 5.962371 5.803519 4.328065 6.373985 6.413523 37 H 6.875247 4.699521 5.950573 5.373746 7.496200 38 H 3.673776 5.579379 5.080086 5.528067 3.133724 39 H 4.563265 7.204544 3.375758 7.307364 4.117120 40 H 4.626105 8.524113 2.163803 9.959937 5.921003 41 H 5.528898 9.387551 2.146254 9.745200 5.216013 42 H 1.080780 6.910112 4.801643 8.229429 3.148696 43 H 7.575062 1.081149 9.802909 2.946119 8.440432 44 H 3.133947 8.478230 5.777511 8.570697 1.081153 45 H 9.127134 2.741352 11.320251 2.164144 9.570468 46 H 7.298199 4.026469 8.742689 2.147550 6.977960 47 H 10.871467 5.079609 13.145597 3.409910 10.937033 48 H 9.411545 5.892238 11.021967 3.410703 8.778489 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716860 4.881131 6.806505 6.118989 6.982074 34 H 7.005538 6.401270 8.222843 7.712962 8.537677 35 H 6.182630 4.658053 7.120293 5.838387 6.975639 36 H 7.659272 6.337909 8.712956 7.571479 8.677678 37 H 6.512116 5.578477 7.609184 6.822886 7.747791 38 H 6.868410 5.147560 7.712171 6.221514 7.433775 39 H 8.701836 6.876633 9.572262 7.940958 9.237195 40 H 11.144828 10.183100 12.369355 11.506577 12.538431 41 H 11.132195 9.361912 12.046650 10.424374 11.727801 42 H 9.263506 8.506283 10.389194 9.717874 10.598494 43 H 2.930092 4.310242 4.261863 5.311682 5.293929 44 H 9.745321 8.179767 10.467789 9.021909 10.139078 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295764 3.306841 0.000000 34 H 9.899853 2.580935 1.778833 0.000000 35 H 8.215296 3.061753 4.278842 4.722918 0.000000 36 H 9.952643 2.503039 4.740265 4.524236 1.775893 37 H 9.054284 2.485512 4.903848 4.855916 1.774415 38 H 8.597623 4.033056 2.560416 3.472967 3.480695 39 H 10.376852 4.299988 4.507261 4.624584 3.483938 40 H 13.887841 4.520670 6.126478 4.665775 6.465095 41 H 12.858148 5.798297 6.571791 6.165763 5.526663 42 H 11.880040 4.722947 3.644493 2.545670 6.708023 43 H 6.628307 5.173743 4.587993 5.247687 5.931135 44 H 11.127760 6.856603 4.778548 5.183767 7.046709 45 H 4.583596 6.844420 5.935923 7.032770 6.641454 46 H 4.599186 5.558221 4.377737 5.886550 3.815891 47 H 2.672599 8.958690 7.704856 9.070998 8.136023 48 H 2.673288 8.038522 6.602072 8.237500 6.064638 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115730 4.659058 2.402309 0.000000 40 H 4.978536 6.192726 6.007490 4.954014 0.000000 41 H 4.495362 6.265503 4.738741 2.502602 4.302423 42 H 6.196426 7.013976 4.498291 5.230511 4.220476 43 H 6.849894 5.676921 6.556545 8.259592 9.368173 44 H 7.089119 8.242355 3.652963 4.475306 6.711783 45 H 7.968156 6.712039 7.407133 9.221835 11.202933 46 H 5.510565 4.979377 4.222108 5.847603 9.407378 47 H 9.698073 8.517403 8.749449 10.635289 13.285134 48 H 7.819036 7.243661 6.302729 7.904246 11.831326 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430401 7.574252 0.000000 44 H 5.422336 4.165623 9.274278 0.000000 45 H 11.588952 9.326895 2.285504 10.236683 0.000000 46 H 8.331789 7.907933 4.774908 7.380402 4.298009 47 H 13.104230 11.229851 4.720162 11.421563 2.460729 48 H 10.349793 10.106291 6.331249 8.969487 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629285 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568917885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025951223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2611 2173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 1577. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000736 -0.000000739 -0.000000965 2 9 0.000000617 -0.000000860 0.000000778 3 9 -0.000000444 0.000000920 0.000001970 4 8 -0.000000330 0.000000564 0.000000562 5 7 0.000000538 -0.000000343 0.000002031 6 7 -0.000000074 0.000000111 -0.000001057 7 7 -0.000000498 -0.000000172 0.000001714 8 7 -0.000000064 -0.000000795 0.000002768 9 7 -0.000000654 0.000000662 -0.000002411 10 6 -0.000000056 0.000000130 0.000000293 11 6 0.000000105 -0.000000247 -0.000000477 12 6 0.000000413 -0.000000663 0.000000944 13 6 -0.000000191 0.000000274 0.000000921 14 6 -0.000000385 0.000000510 -0.000001045 15 6 0.000000419 -0.000001008 -0.000001018 16 6 0.000000135 -0.000000113 0.000000862 17 6 -0.000000574 0.000000971 0.000001098 18 6 0.000000342 -0.000000402 -0.000001362 19 6 0.000000101 0.000000007 0.000001380 20 6 -0.000000688 0.000001250 0.000001433 21 6 0.000000554 -0.000000395 0.000002492 22 6 0.000000882 -0.000001861 -0.000001545 23 6 -0.000000534 0.000000679 0.000001634 24 6 0.000000182 -0.000000262 -0.000001597 25 6 0.000000491 0.000000972 0.000003284 26 6 0.000000373 -0.000000794 -0.000002090 27 6 -0.000000236 0.000000307 -0.000001403 28 6 0.000000198 -0.000000524 -0.000002185 29 6 -0.000000619 0.000000571 -0.000001723 30 6 -0.000000323 0.000000155 -0.000001994 31 6 -0.000000115 0.000000543 -0.000002419 32 1 0.000000334 -0.000000497 -0.000000482 33 1 0.000000491 -0.000000640 0.000000684 34 1 0.000000740 -0.000000995 0.000000865 35 1 -0.000000616 0.000000840 -0.000001053 36 1 -0.000000505 0.000000715 -0.000000762 37 1 -0.000000273 0.000000300 -0.000001659 38 1 -0.000000442 0.000000696 0.000000991 39 1 -0.000000888 0.000001371 0.000000962 40 1 0.000000288 -0.000000359 0.000001436 41 1 -0.000001079 0.000001751 0.000001657 42 1 0.000000886 -0.000001103 0.000002338 43 1 0.000001101 -0.000001847 -0.000001666 44 1 -0.000000319 0.000000660 0.000003268 45 1 0.000000784 -0.000001282 -0.000002294 46 1 -0.000000465 0.000000629 -0.000001068 47 1 0.000000459 -0.000000813 -0.000002630 48 1 -0.000000792 0.000001127 -0.000001458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000079 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= 9.09D-12 DEPred=-1.22D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.80183193D-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= 2.08477945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00521 -0.00000 0.00000 -0.00002 -0.00002 0.00519 D2 -3.12439 -0.00000 0.00000 -0.00001 -0.00001 -3.12440 D3 -0.00453 0.00000 0.00000 0.00002 0.00002 -0.00451 D4 3.12567 0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 0.00000 0.00000 -0.00000 -0.00000 3.00494 D9 0.01390 0.00000 0.00000 0.00001 0.00001 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.023287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756845 -1.645104 2.625606 2 9 0 -3.560387 -0.997034 1.758459 3 9 0 -6.956530 -0.901361 -1.468961 4 8 0 -0.770049 0.266349 -1.211772 5 7 0 -2.127430 1.985368 0.758457 6 7 0 1.553467 -1.072881 0.258503 7 7 0 -1.847169 2.694295 -0.356548 8 7 0 -3.715159 3.485881 0.629603 9 7 0 8.604813 0.948054 -1.738077 10 6 0 -1.495740 -0.219736 -0.106947 11 6 0 -0.874988 -1.587779 0.300828 12 6 0 -1.371158 0.792303 1.060052 13 6 0 -2.971506 -0.418694 -0.465825 14 6 0 -0.802822 -2.540047 -0.894126 15 6 0 0.486438 -1.413588 0.912338 16 6 0 -3.933701 -0.792081 0.472924 17 6 0 -3.419113 -0.217992 -1.772636 18 6 0 2.652044 -0.969265 1.079840 19 6 0 -5.274919 -0.960557 0.167999 20 6 0 -4.754754 -0.376484 -2.130788 21 6 0 -3.248299 2.459357 1.322261 22 6 0 2.407037 -1.242412 2.403200 23 6 0 -5.662744 -0.745294 -1.148052 24 6 0 3.938460 -0.572859 0.494675 25 6 0 -2.827869 3.582713 -0.387796 26 6 0 5.135990 -0.650096 1.222209 27 6 0 3.975512 -0.100893 -0.826463 28 6 0 6.337638 -0.258582 0.653767 29 6 0 5.172023 0.291804 -1.406261 30 6 0 6.360806 0.216214 -0.666408 31 6 0 7.597649 0.619440 -1.257433 32 1 0 -1.535682 -2.012692 1.063685 33 1 0 -0.318993 1.059887 1.182476 34 1 0 -1.749386 0.384422 1.996091 35 1 0 -0.130765 -2.138331 -1.653806 36 1 0 -1.793450 -2.675379 -1.336233 37 1 0 -0.427942 -3.516430 -0.576272 38 1 0 -0.979132 1.217336 -1.286358 39 1 0 -2.686990 0.064222 -2.521121 40 1 0 -5.989052 -1.246869 0.931368 41 1 0 -5.092919 -0.218753 -3.149168 42 1 0 -3.672788 2.036690 2.221842 43 1 0 3.089898 -1.218559 3.241063 44 1 0 -2.894445 4.325758 -1.170320 45 1 0 5.135242 -1.030707 2.238695 46 1 0 3.048590 -0.045185 -1.387256 47 1 0 7.260729 -0.322537 1.220863 48 1 0 5.194298 0.658906 -2.427400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550883 4.266661 6.300971 0.000000 5 N 4.998561 3.456602 6.051017 2.946067 0.000000 6 N 2.562269 5.329834 8.685253 3.058427 4.811636 7 N 5.874055 4.586314 6.346004 2.790433 1.350688 8 N 7.092944 4.625451 5.844514 4.736002 2.188384 9 N 9.346486 12.806296 15.673167 9.414338 11.067508 10 C 3.817416 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112079 6.370909 2.395154 3.813845 12 C 3.594483 2.912425 6.360880 2.408141 1.444407 13 C 4.996162 2.372487 4.137592 2.423249 2.826809 14 C 3.952468 4.125683 6.394048 2.824506 4.996499 15 C 1.749860 4.155265 7.831394 2.985429 4.290557 16 C 5.230958 1.354241 3.594490 3.737268 3.325413 17 C 6.230555 3.618770 3.615595 2.750763 3.595786 18 C 2.537308 6.249448 9.941112 4.299878 5.628190 19 C 6.549093 2.338913 2.347543 4.868564 4.351299 20 C 7.389886 4.115561 2.358248 4.139528 4.563871 21 C 5.881028 3.497757 5.730299 4.168012 1.341226 22 C 1.713114 6.007167 10.138360 5.043636 5.803890 23 C 7.500752 3.595982 1.342097 4.996593 4.856927 24 C 3.976587 7.616415 11.075405 5.078020 6.588560 25 C 7.018607 5.110488 6.190451 3.988964 2.087109 26 C 4.704942 8.719800 12.390907 6.453328 7.740672 27 C 4.966003 8.017148 10.980123 4.775320 6.641562 28 C 6.079132 9.986819 13.477910 7.367158 8.758062 29 C 6.285010 9.377181 12.187263 5.945308 7.799754 30 C 6.760639 10.285039 13.388223 7.151855 8.786938 31 C 8.185521 11.670920 14.634949 8.375269 10.025305 32 H 2.798286 2.369325 6.085635 3.310276 4.053124 33 H 3.249158 3.881922 7.411715 2.562339 2.075271 34 H 3.285796 2.290112 6.385466 3.356103 2.058564 35 H 4.398238 4.970756 6.939404 2.527165 5.177893 36 H 4.823033 3.939039 5.460966 3.117147 5.120726 37 H 3.893278 4.648713 7.089284 3.851015 5.910968 38 H 5.148849 4.564781 6.344408 0.976553 2.467738 39 H 6.424220 4.494874 4.502040 2.330217 3.841815 40 H 6.966790 2.577773 2.610933 5.841307 5.038788 41 H 8.342796 5.199921 2.600403 4.761936 5.377900 42 H 5.774105 3.070967 5.747793 4.832153 2.128911 43 H 2.450278 6.817146 11.100255 6.077161 6.606738 44 H 7.961920 6.111738 6.626650 4.581875 3.128246 45 H 4.438192 8.708945 12.648099 6.961361 8.002139 46 H 4.890286 7.381065 10.042019 3.835343 5.959733 47 H 6.784025 10.855437 14.481045 8.411771 9.678728 48 H 7.108609 9.844190 12.288030 6.099614 8.094251 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976994 2.255767 0.000000 9 N 7.602104 10.686530 12.799539 0.000000 10 C 3.187330 2.945739 4.381772 10.297839 0.000000 11 C 2.482802 4.439981 5.823803 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362132 1.549720 13 C 4.629039 3.311612 4.122946 11.725946 1.531752 14 C 3.005534 5.364512 6.864056 10.068898 2.546298 15 C 1.296971 4.891880 6.460506 8.860591 2.528488 16 C 5.498531 4.146861 4.286405 12.850329 2.570503 17 C 5.439018 3.599684 4.424598 12.080384 2.544383 18 C 1.375573 5.977274 7.784107 6.859463 4.378855 19 C 6.829909 5.038110 4.734632 14.139409 3.860907 20 C 6.781396 4.586029 4.859875 13.430810 3.839489 21 C 6.055183 2.199263 1.323437 12.334746 3.505943 22 C 2.314529 6.419668 7.936226 7.769218 4.751671 23 C 7.359308 5.197678 4.985577 14.379803 4.327128 24 C 2.448262 6.698685 8.664263 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809780 4.038820 26 C 3.733891 7.902021 9.787764 4.832195 6.777294 27 C 2.826342 6.475918 8.609965 4.833401 5.519639 28 C 4.869046 8.759640 10.727550 3.509554 7.870325 29 C 4.210433 7.492858 9.660686 3.510672 6.812411 30 C 5.062384 8.579496 10.672180 2.592225 7.888495 31 C 6.457100 9.711911 11.821887 1.163351 9.204214 32 H 3.327823 4.926440 5.930670 10.929114 2.141651 33 H 2.984716 2.715733 4.210114 9.390232 2.164435 34 H 4.006467 3.298482 3.917985 11.021394 2.202751 35 H 2.762019 5.289915 7.049368 9.265161 2.817257 36 H 4.038941 5.458577 6.746747 11.018831 2.762238 37 H 3.254807 6.374605 7.828939 10.142587 3.496949 38 H 3.747766 1.949216 4.037703 9.598363 1.929525 39 H 5.196229 3.508270 4.763606 11.353376 2.707017 40 H 7.574471 5.860605 5.259332 14.997484 4.724718 41 H 7.517727 5.178751 5.468239 13.819569 4.711136 42 H 6.390452 3.226984 2.153410 12.946258 3.905670 43 H 3.358199 7.254506 8.675268 7.739531 5.764971 44 H 7.139381 2.102542 2.149113 11.998507 4.873259 45 H 4.092927 8.328565 10.065702 5.636323 7.080229 46 H 2.449504 5.703996 7.892050 5.655194 4.724467 47 H 5.836265 9.723339 11.632874 3.489454 8.857166 48 H 4.844462 7.616660 9.834403 3.491473 7.135343 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063784 0.000000 15 C 1.502587 2.887634 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556423 3.638535 1.395847 3.606758 4.887930 18 C 3.664611 4.392001 5.858031 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860303 5.826878 20 C 4.736304 4.795440 2.440053 4.672055 6.148682 21 C 4.801587 2.524179 3.399565 5.990557 5.395923 22 C 3.912919 4.496540 6.151304 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186950 6.519529 24 C 4.923100 5.511384 6.978105 5.317740 3.577391 25 C 5.569734 3.464775 4.004745 6.468801 6.134982 26 C 6.153052 6.667067 8.284594 6.581815 4.722000 27 C 5.197015 5.739653 6.963628 5.365308 4.113421 28 C 7.342569 7.790698 9.377596 7.654230 5.969711 29 C 6.558454 7.010450 8.228383 6.631775 5.498997 30 C 7.519751 7.943287 9.356035 7.678958 6.297372 31 C 8.893007 9.264995 10.649480 8.982331 7.707817 32 H 1.094997 2.809818 2.634734 2.155972 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615295 34 H 2.743731 1.088849 2.863494 4.219225 3.066963 35 H 2.162769 4.182370 3.526792 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781913 3.728796 39 H 3.738430 3.884111 2.130352 3.602696 4.903387 40 H 5.164053 5.049726 3.426894 5.648160 6.477663 41 H 5.618509 5.708877 3.426470 5.373877 7.003762 42 H 4.965355 2.862823 3.707325 6.236384 5.560429 43 H 4.949912 5.357368 7.149925 5.830900 3.498429 44 H 6.419689 4.447502 4.797090 7.182650 6.979106 45 H 6.339442 6.858995 8.567868 6.881373 4.849455 46 H 4.541331 5.121023 6.101648 4.615289 3.704764 47 H 8.284757 8.705068 10.370767 8.626204 6.868523 48 H 7.023322 7.435411 8.466957 6.967760 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749814 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429723 4.095822 6.828489 4.139483 4.715395 22 C 6.643322 7.240930 1.373288 8.005499 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707172 1.467795 9.227316 9.083148 25 C 4.593749 4.088118 7.273508 5.190209 4.735626 26 C 9.101697 9.074448 2.508411 10.468752 10.447213 27 C 8.044986 7.455832 2.477827 9.343363 8.831464 28 C 10.286775 10.054018 3.777594 11.643892 11.437168 29 C 9.360574 8.614043 3.757830 10.638857 9.975592 30 C 10.406326 9.851857 4.267277 11.724807 11.227260 31 C 11.745577 11.060551 5.696125 13.047270 12.423223 32 H 2.754884 3.848763 4.315791 3.986368 4.821230 33 H 4.123029 4.469497 3.599313 5.447252 5.719865 34 H 2.911259 4.165836 4.695165 4.192883 5.161622 35 H 4.560449 3.809863 4.072292 5.582870 4.971206 36 H 3.376468 2.978587 5.339537 4.162205 3.832173 37 H 4.562153 4.610649 4.326323 5.529883 5.567502 38 H 3.982752 2.872306 4.854437 5.031119 4.184333 39 H 3.354378 1.084380 6.522293 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335976 4.593886 7.095311 3.970967 5.093079 43 H 7.561443 8.276807 2.219177 8.915180 9.544864 44 H 5.474722 4.613428 7.991498 5.950032 5.147264 45 H 9.242328 9.483052 2.740984 10.614337 10.832009 46 H 7.264332 6.481479 2.664157 8.516896 7.845685 47 H 11.229210 11.091934 4.655977 12.595954 12.474306 48 H 9.686982 8.682657 4.627605 10.907028 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711876 8.830622 0.000000 24 C 7.844025 2.536932 9.742248 0.000000 25 C 2.088776 7.646943 5.229354 7.989414 0.000000 26 C 8.942875 3.031957 11.056213 1.403336 9.161433 27 C 7.959606 3.767479 9.665125 1.403399 7.749024 28 C 9.986204 4.413396 12.144654 2.424900 9.992344 29 C 9.112899 4.950854 10.887351 2.425464 8.710087 30 C 10.065852 5.213672 12.071546 2.799734 9.789928 31 C 11.299323 6.618850 13.330884 4.228608 10.873302 32 H 4.795741 4.234698 4.850847 5.688859 5.923268 33 H 3.249444 3.771205 6.102927 4.611381 3.889071 34 H 2.646912 4.481984 5.145509 5.960052 4.132205 35 H 6.301962 4.868512 5.727052 4.860583 6.450388 36 H 5.962356 5.803520 4.328056 6.373979 6.413523 37 H 6.875236 4.699523 5.950569 5.373733 7.496200 38 H 3.673775 5.579367 5.080085 5.528072 3.133728 39 H 4.563258 7.204536 3.375758 7.307358 4.117123 40 H 4.626082 8.524120 2.163803 9.959944 5.920992 41 H 5.528885 9.387546 2.146254 9.745193 5.216011 42 H 1.080780 6.910114 4.801619 8.229456 3.148697 43 H 7.575064 1.081149 9.802910 2.946122 8.440427 44 H 3.133947 8.478224 5.777503 8.570720 1.081153 45 H 9.127111 2.741347 11.320248 2.164144 9.570436 46 H 7.298289 4.026474 8.742694 2.147549 6.978062 47 H 10.871471 5.079608 13.145594 3.409910 10.937028 48 H 9.411643 5.892243 11.021972 3.410703 8.778599 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716858 4.881190 6.806514 6.119049 6.982111 34 H 7.005535 6.401312 8.222849 7.713006 8.537705 35 H 6.182638 4.658021 7.120295 5.838355 6.975624 36 H 7.659278 6.337884 8.712956 7.571452 8.677665 37 H 6.512123 5.578432 7.609182 6.822839 7.747765 38 H 6.868401 5.147594 7.712169 6.221550 7.433792 39 H 8.701827 6.876632 9.572253 7.940956 9.237189 40 H 11.144832 10.183112 12.369360 11.506590 12.538440 41 H 11.132187 9.361906 12.046641 10.424367 11.727792 42 H 9.263513 8.506346 10.389214 9.717944 10.598544 43 H 2.930088 4.310250 4.261863 5.311691 5.293935 44 H 9.745318 8.179840 10.467800 9.021993 10.139130 45 H 1.085408 3.406571 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295805 3.306839 0.000000 34 H 9.899885 2.580930 1.778833 0.000000 35 H 8.215278 3.061754 4.278846 4.722919 0.000000 36 H 9.952627 2.503039 4.740267 4.524235 1.775893 37 H 9.054254 2.485513 4.903850 4.855915 1.774415 38 H 8.597645 4.033055 2.560413 3.472968 3.480697 39 H 10.376848 4.299991 4.507260 4.624590 3.483929 40 H 13.887851 4.520674 6.126479 4.665781 6.465087 41 H 12.858140 5.798300 6.571791 6.165770 5.526650 42 H 11.880098 4.722927 3.644498 2.545669 6.708008 43 H 6.628313 5.173743 4.587988 5.247682 5.931138 44 H 11.127822 6.856600 4.778548 5.183768 7.046711 45 H 4.583595 6.844427 5.935896 7.032749 6.641478 46 H 4.599187 5.558214 4.377822 5.886609 3.815836 47 H 2.672600 8.958693 7.704853 9.070994 8.136032 48 H 2.673289 8.038517 6.602149 8.237558 6.064593 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977290 4.818358 0.000000 39 H 3.115732 4.659056 2.402310 0.000000 40 H 4.978526 6.192724 6.007488 4.954014 0.000000 41 H 4.495358 6.265499 4.738740 2.502601 4.302423 42 H 6.196402 7.013958 4.498287 5.230499 4.220446 43 H 6.849894 5.676923 6.556533 8.259584 9.368181 44 H 7.089121 8.242357 3.652968 4.475308 6.711770 45 H 7.968177 6.712070 7.407110 9.221824 11.202935 46 H 5.510524 4.979308 4.222166 5.847606 9.407392 47 H 9.698081 8.517412 8.749439 10.635278 13.285138 48 H 7.818998 7.243596 6.302782 7.904248 11.831341 41 42 43 44 45 41 H 0.000000 42 H 5.995960 0.000000 43 H 10.430396 7.574258 0.000000 44 H 5.422334 4.165623 9.274272 0.000000 45 H 11.588944 9.326876 2.285490 10.236649 0.000000 46 H 8.331785 7.908016 4.774918 7.380507 4.298010 47 H 13.104219 11.229858 4.720159 11.421557 2.460727 48 H 10.349787 10.106383 6.331260 8.969606 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865569 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574004522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031036868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3162 623. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000001141 -0.000002561 -0.000001305 2 9 0.000000555 -0.000000834 0.000000693 3 9 -0.000000637 0.000000904 0.000001943 4 8 -0.000000525 0.000000718 0.000000243 5 7 -0.000000076 -0.000000348 0.000001368 6 7 0.000000304 -0.000000734 -0.000001085 7 7 0.000000717 0.000000863 0.000002638 8 7 0.000000930 0.000000616 0.000003708 9 7 -0.000000515 0.000000705 -0.000002491 10 6 -0.000000005 -0.000000014 0.000000620 11 6 0.000000032 0.000000028 -0.000000561 12 6 0.000000388 -0.000000343 0.000000834 13 6 -0.000000088 0.000000355 0.000000661 14 6 -0.000000310 0.000000410 -0.000000974 15 6 0.000000093 0.000000427 -0.000000669 16 6 0.000000184 -0.000000256 0.000001150 17 6 -0.000000640 0.000001014 0.000001093 18 6 0.000000401 -0.000001015 -0.000001478 19 6 -0.000000068 0.000000046 0.000001271 20 6 -0.000000820 0.000001138 0.000001537 21 6 0.000000462 -0.000001004 0.000002365 22 6 0.000000697 -0.000000414 -0.000001292 23 6 -0.000000170 0.000000785 0.000001545 24 6 0.000000199 -0.000000540 -0.000001692 25 6 -0.000000910 -0.000000942 0.000002213 26 6 0.000000400 -0.000000730 -0.000002129 27 6 -0.000000354 0.000000315 -0.000001323 28 6 0.000000225 -0.000000531 -0.000002335 29 6 -0.000000362 0.000000639 -0.000001511 30 6 -0.000000162 0.000000190 -0.000002130 31 6 -0.000000553 0.000000449 -0.000002209 32 1 0.000000333 -0.000000608 -0.000000495 33 1 0.000000384 -0.000000589 0.000000700 34 1 0.000000645 -0.000001042 0.000000789 35 1 -0.000000610 0.000000867 -0.000001025 36 1 -0.000000530 0.000000737 -0.000000738 37 1 -0.000000271 0.000000290 -0.000001670 38 1 -0.000000366 0.000000662 0.000000999 39 1 -0.000000817 0.000001356 0.000001028 40 1 0.000000331 -0.000000360 0.000001463 41 1 -0.000001082 0.000001741 0.000001697 42 1 0.000000728 -0.000001061 0.000002380 43 1 0.000001094 -0.000001656 -0.000001696 44 1 -0.000000250 0.000000672 0.000003295 45 1 0.000000738 -0.000001311 -0.000002283 46 1 -0.000000462 0.000000649 -0.000001045 47 1 0.000000419 -0.000000824 -0.000002681 48 1 -0.000000819 0.000001140 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000734 RMS 0.000000127 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= -7.91D-11 DEPred=-4.02D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.97858546D-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= 2.08477942D-03 Quartic linear search produced a step of -0.17554. Iteration 1 RMS(Cart)= 0.00005321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 -0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 -0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.034426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756852 -1.645111 2.625598 2 9 0 -3.560394 -0.997039 1.758452 3 9 0 -6.956519 -0.901367 -1.468988 4 8 0 -0.770049 0.266386 -1.211752 5 7 0 -2.127450 1.985371 0.758493 6 7 0 1.553475 -1.072877 0.258499 7 7 0 -1.847190 2.694316 -0.356500 8 7 0 -3.715204 3.485858 0.629639 9 7 0 8.604831 0.948002 -1.738097 10 6 0 -1.495741 -0.219717 -0.106937 11 6 0 -0.874984 -1.587763 0.300821 12 6 0 -1.371169 0.792309 1.060075 13 6 0 -2.971505 -0.418680 -0.465824 14 6 0 -0.802814 -2.540015 -0.894146 15 6 0 0.486442 -1.413577 0.912332 16 6 0 -3.933703 -0.792080 0.472916 17 6 0 -3.419105 -0.217973 -1.772637 18 6 0 2.652052 -0.969264 1.079836 19 6 0 -5.274917 -0.960563 0.167982 20 6 0 -4.754742 -0.376472 -2.130798 21 6 0 -3.248336 2.459332 1.322288 22 6 0 2.407041 -1.242410 2.403196 23 6 0 -5.662736 -0.745294 -1.148070 24 6 0 3.938469 -0.572866 0.494670 25 6 0 -2.827912 3.582709 -0.387758 26 6 0 5.135987 -0.650018 1.222234 27 6 0 3.975537 -0.100993 -0.826500 28 6 0 6.337637 -0.258517 0.653787 29 6 0 5.172049 0.291693 -1.406302 30 6 0 6.360820 0.216184 -0.666422 31 6 0 7.597665 0.619397 -1.257451 32 1 0 -1.535676 -2.012690 1.063672 33 1 0 -0.319006 1.059901 1.182499 34 1 0 -1.749390 0.384415 1.996110 35 1 0 -0.130762 -2.138284 -1.653822 36 1 0 -1.793442 -2.675347 -1.336252 37 1 0 -0.427927 -3.516399 -0.576306 38 1 0 -0.979141 1.217371 -1.286331 39 1 0 -2.686979 0.064250 -2.521116 40 1 0 -5.989054 -1.246884 0.931344 41 1 0 -5.092903 -0.218737 -3.149179 42 1 0 -3.672826 2.036648 2.221861 43 1 0 3.089900 -1.218565 3.241061 44 1 0 -2.894493 4.325760 -1.170274 45 1 0 5.135229 -1.030548 2.238750 46 1 0 3.048625 -0.045347 -1.387315 47 1 0 7.260718 -0.322407 1.220908 48 1 0 5.194336 0.658722 -2.427467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450905 0.000000 3 F 8.764410 4.686063 0.000000 4 O 4.550880 4.266660 6.300971 0.000000 5 N 4.998568 3.456591 6.051020 2.946068 0.000000 6 N 2.562269 5.329847 8.685253 3.058435 4.811661 7 N 5.874059 4.586305 6.346008 2.790436 1.350688 8 N 7.092953 4.625424 5.844493 4.735996 2.188385 9 N 9.346489 12.806317 15.673168 9.414351 11.067563 10 C 3.817417 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112085 6.370906 2.395153 3.813847 12 C 3.594488 2.912423 6.360883 2.408140 1.444407 13 C 4.996165 2.372487 4.137592 2.423248 2.826808 14 C 3.952469 4.125689 6.394036 2.824506 4.996499 15 C 1.749860 4.155275 7.831393 2.985428 4.290565 16 C 5.230966 1.354242 3.594489 3.737267 3.325408 17 C 6.230554 3.618770 3.615595 2.750762 3.595792 18 C 2.537308 6.249462 9.941114 4.299882 5.628212 19 C 6.549101 2.338913 2.347543 4.868563 4.351297 20 C 7.389886 4.115561 2.358247 4.139528 4.563877 21 C 5.881037 3.497730 5.730282 4.168007 1.341226 22 C 1.713113 6.007178 10.138362 5.043631 5.803898 23 C 7.500757 3.595982 1.342096 4.996593 4.856929 24 C 3.976588 7.616431 11.075407 5.078027 6.588593 25 C 7.018614 5.110463 6.190427 3.988956 2.087109 26 C 4.704941 8.719805 12.390906 6.453320 7.740662 27 C 4.966007 8.017178 10.980129 4.775350 6.641654 28 C 6.079132 9.986828 13.477909 7.367154 8.758065 29 C 6.285014 9.377210 12.187268 5.945336 7.799844 30 C 6.760642 10.285058 13.388224 7.151866 8.786986 31 C 8.185523 11.670939 14.634950 8.375282 10.025357 32 H 2.798287 2.369336 6.085634 3.310276 4.053125 33 H 3.249168 3.881923 7.411717 2.562332 2.075270 34 H 3.285799 2.290116 6.385478 3.356102 2.058564 35 H 4.398240 4.970759 6.939387 2.527163 5.177892 36 H 4.823033 3.939040 5.460951 3.117150 5.120724 37 H 3.893278 4.648723 7.089273 3.851013 5.910969 38 H 5.148851 4.564777 6.344404 0.976553 2.467740 39 H 6.424216 4.494874 4.502040 2.330218 3.841825 40 H 6.966801 2.577773 2.610932 5.841307 5.038783 41 H 8.342794 5.199921 2.600402 4.761935 5.377909 42 H 5.774114 3.070935 5.747777 4.832147 2.128911 43 H 2.450276 6.817156 11.100258 6.077156 6.606746 44 H 7.961926 6.111714 6.626624 4.581867 3.128245 45 H 4.438190 8.708943 12.648098 6.961344 8.002090 46 H 4.890290 7.381104 10.042029 3.835396 5.959870 47 H 6.784024 10.855439 14.481041 8.411761 9.678706 48 H 7.108614 9.844226 12.288037 6.099654 8.094374 6 7 8 9 10 6 N 0.000000 7 N 5.112190 0.000000 8 N 6.977018 2.255768 0.000000 9 N 7.602103 10.686588 12.799615 0.000000 10 C 3.187341 2.945740 4.381763 10.297854 0.000000 11 C 2.482803 4.439984 5.823796 10.022683 1.556649 12 C 3.560194 2.418866 3.596524 10.362170 1.549720 13 C 4.629045 3.311613 4.122929 11.725956 1.531752 14 C 3.005526 5.364513 6.864043 10.068878 2.546297 15 C 1.296971 4.891887 6.460512 8.860591 2.528490 16 C 5.498540 4.146858 4.286380 12.850342 2.570504 17 C 5.439018 3.599693 4.424586 12.080386 2.544383 18 C 1.375573 5.977295 7.784134 6.859464 4.378863 19 C 6.829915 5.038108 4.734605 14.139419 3.860907 20 C 6.781395 4.586037 4.859860 13.430809 3.839489 21 C 6.055207 2.199263 1.323437 12.334814 3.505934 22 C 2.314529 6.419674 7.936240 7.769222 4.751671 23 C 7.359310 5.197681 4.985556 14.379807 4.327128 24 C 2.448262 6.698717 8.664304 5.391959 5.478803 25 C 6.425626 1.323645 1.353426 11.809857 4.038809 26 C 3.733897 7.902008 9.787759 4.832195 6.777291 27 C 2.826334 6.476017 8.610072 4.833401 5.519669 28 C 4.869050 8.759640 10.727560 3.509554 7.870325 29 C 4.210427 7.492956 9.660798 3.510672 6.812438 30 C 5.062383 8.579546 10.672244 2.592225 7.888509 31 C 6.457099 9.711966 11.821959 1.163351 9.204229 32 H 3.327823 4.926442 5.930662 10.929112 2.141652 33 H 2.984744 2.715728 4.210117 9.390275 2.164434 34 H 4.006483 3.298482 3.917987 11.021426 2.202753 35 H 2.762013 5.289914 7.049354 9.265141 2.817254 36 H 4.038935 5.458579 6.746728 11.018812 2.762238 37 H 3.254790 6.374606 7.828927 10.142551 3.496948 38 H 3.747783 1.949220 4.037699 9.598394 1.929525 39 H 5.196226 3.508284 4.763602 11.353375 2.707018 40 H 7.574479 5.860601 5.259303 14.997497 4.724718 41 H 7.517723 5.178763 5.468229 13.819563 4.711136 42 H 6.390474 3.226984 2.153411 12.946323 3.905661 43 H 3.358200 7.254512 8.675285 7.739540 5.764971 44 H 7.139404 2.102542 2.149113 11.998589 4.873249 45 H 4.092939 8.328512 10.065651 5.636321 7.080216 46 H 2.449488 5.704150 7.892204 5.655194 4.724514 47 H 5.836271 9.723312 11.632856 3.489454 8.857160 48 H 4.844452 7.616799 9.834556 3.491474 7.135380 11 12 13 14 15 11 C 0.000000 12 C 2.547039 0.000000 13 C 2.519901 2.521099 0.000000 14 C 1.529686 3.904663 3.063779 0.000000 15 C 1.502587 2.887642 3.853120 2.488857 0.000000 16 C 3.165200 3.069467 1.395165 3.837525 4.485201 17 C 3.556418 3.638539 1.395847 3.606744 4.887927 18 C 3.664612 4.392019 5.858037 4.277846 2.217056 19 C 4.446397 4.371229 2.449705 4.860297 5.826881 20 C 4.736299 4.795445 2.440053 4.672040 6.148678 21 C 4.801580 2.524179 3.399549 5.990545 5.395929 22 C 3.912919 4.496546 6.151306 4.781152 2.437350 23 C 5.072634 5.065341 2.795507 5.186939 6.519529 24 C 4.923101 5.511410 6.978113 5.317730 3.577391 25 C 5.569726 3.464773 4.004725 6.468786 6.134986 26 C 6.153059 6.667059 8.284593 6.581832 4.722005 27 C 5.197008 5.739722 6.963648 5.365263 4.113417 28 C 7.342573 7.790699 9.377596 7.654239 5.969715 29 C 6.558447 7.010516 8.228402 6.631732 5.498993 30 C 7.519750 7.943321 9.356045 7.678942 6.297372 31 C 8.893005 9.265031 10.649490 8.982312 7.707816 32 H 1.094997 2.809821 2.634735 2.155971 2.114427 33 H 2.845451 1.092538 3.455275 4.184008 2.615307 34 H 2.743734 1.088848 2.863502 4.219227 3.066968 35 H 2.162769 4.182371 3.526783 1.090940 2.737022 36 H 2.169427 4.236194 2.690357 1.093214 3.441812 37 H 2.165375 4.704510 4.009720 1.093110 2.733857 38 H 3.224698 2.416606 2.705441 3.781911 3.728799 39 H 3.738423 3.884116 2.130353 3.602681 4.903381 40 H 5.164056 5.049727 3.426894 5.648158 6.477669 41 H 5.618503 5.708882 3.426470 5.373859 7.003756 42 H 4.965347 2.862823 3.707309 6.236370 5.560435 43 H 4.949911 5.357373 7.149926 5.830900 3.498428 44 H 6.419681 4.447500 4.797072 7.182635 6.979109 45 H 6.339457 6.858957 8.567861 6.881416 4.849466 46 H 4.541316 5.121128 6.101678 4.615210 3.704755 47 H 8.284764 8.705051 10.370762 8.626227 6.868528 48 H 7.023311 7.435499 8.466983 6.967697 6.132940 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616034 6.749814 0.000000 19 C 1.385723 2.785943 7.979247 0.000000 20 C 2.761551 1.391879 8.094453 2.428196 0.000000 21 C 3.429699 4.095812 6.828516 4.139460 4.715384 22 C 6.643329 7.240927 1.373288 8.005505 8.520452 23 C 2.370515 2.387892 8.611006 1.388790 1.387889 24 C 7.875254 7.707174 1.467795 9.227325 9.083148 25 C 4.593725 4.088102 7.273534 5.190182 4.735607 26 C 9.101700 9.074443 2.508412 10.468754 10.447209 27 C 8.045008 7.455842 2.477827 9.343380 8.831469 28 C 10.286780 10.054014 3.777594 11.643895 11.437164 29 C 9.360595 8.614052 3.757830 10.638873 9.975596 30 C 10.406339 9.851859 4.267278 11.724817 11.227259 31 C 11.745590 11.060553 5.696126 13.047280 12.423222 32 H 2.754889 3.848761 4.315792 3.986371 4.821228 33 H 4.123030 4.469497 3.599338 5.447254 5.719866 34 H 2.911268 4.165846 4.695178 4.192894 5.161634 35 H 4.560444 3.809845 4.072290 5.582861 4.971185 36 H 3.376463 2.978573 5.339534 4.162196 3.832157 37 H 4.562154 4.610637 4.326312 5.529881 5.567488 38 H 3.982748 2.872304 4.854450 5.031115 4.184331 39 H 3.354378 1.084380 6.522290 3.870260 2.149937 40 H 2.154407 3.869730 8.646839 1.083833 3.414361 41 H 3.846042 2.167133 8.856194 3.403967 1.084588 42 H 3.335951 4.593877 7.095337 3.970943 5.093067 43 H 7.561449 8.276805 2.219178 8.915187 9.544863 44 H 5.474699 4.613412 7.991523 5.950005 5.147244 45 H 9.242325 9.483045 2.740987 10.614336 10.832004 46 H 7.264363 6.481497 2.664156 8.516919 7.845696 47 H 11.229209 11.091926 4.655978 12.595953 12.474299 48 H 9.687009 8.682671 4.627605 10.907048 10.007187 21 22 23 24 25 21 C 0.000000 22 C 6.845038 0.000000 23 C 4.711859 8.830624 0.000000 24 C 7.844064 2.536933 9.742251 0.000000 25 C 2.088776 7.646955 5.229331 7.989455 0.000000 26 C 8.942871 3.031954 11.056213 1.403336 9.161427 27 C 7.959704 3.767486 9.665135 1.403399 7.749134 28 C 9.986214 4.413395 12.144653 2.424900 9.992354 29 C 9.112999 4.950860 10.887359 2.425464 8.710201 30 C 10.065910 5.213675 12.071550 2.799735 9.789992 31 C 11.299387 6.618854 13.330888 4.228609 10.873373 32 H 4.795733 4.234699 4.850847 5.688859 5.923259 33 H 3.249450 3.771215 6.102928 4.611413 3.889072 34 H 2.646914 4.481986 5.145521 5.960072 4.132205 35 H 6.301950 4.868514 5.727036 4.860575 6.450372 36 H 5.962338 5.803520 4.328042 6.373971 6.413504 37 H 6.875226 4.699522 5.950560 5.373713 7.496187 38 H 3.673772 5.579369 5.080082 5.528092 3.133721 39 H 4.563254 7.204530 3.375758 7.307356 4.117114 40 H 4.626057 8.524129 2.163803 9.959954 5.920964 41 H 5.528878 9.387541 2.146254 9.745189 5.215996 42 H 1.080780 6.910130 4.801601 8.229494 3.148697 43 H 7.575081 1.081149 9.802913 2.946126 8.440442 44 H 3.133947 8.478235 5.777478 8.570762 1.081153 45 H 9.127066 2.741338 11.320246 2.164145 9.570387 46 H 7.298429 4.026482 8.742709 2.147549 6.978222 47 H 10.871456 5.079605 13.145590 3.409910 10.937010 48 H 9.411778 5.892251 11.021984 3.410703 8.778757 26 27 28 29 30 26 C 0.000000 27 C 2.417723 0.000000 28 C 1.385773 2.792057 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811248 6.131950 8.076769 7.510295 8.385449 33 H 5.716848 4.881275 6.806516 6.119128 6.982151 34 H 7.005523 6.401370 8.222847 7.713063 8.537733 35 H 6.182660 4.657972 7.120307 5.838310 6.975608 36 H 7.659295 6.337844 8.712966 7.571414 8.677650 37 H 6.512145 5.578359 7.609191 6.822770 7.747734 38 H 6.868394 5.147656 7.712169 6.221609 7.433820 39 H 8.701819 6.876638 9.572246 7.940961 9.237188 40 H 11.144837 10.183131 12.369366 11.506608 12.538453 41 H 11.132180 9.361906 12.046633 10.424365 11.727787 42 H 9.263510 8.506437 10.389226 9.718038 10.598600 43 H 2.930081 4.310264 4.261862 5.311705 5.293943 44 H 9.745311 8.179953 10.467809 9.022113 10.139196 45 H 1.085407 3.406570 2.133993 3.877639 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784345 0.000000 33 H 8.295847 3.306844 0.000000 34 H 9.899915 2.580935 1.778832 0.000000 35 H 8.215260 3.061753 4.278848 4.722920 0.000000 36 H 9.952610 2.503037 4.740269 4.524237 1.775893 37 H 9.054220 2.485514 4.903854 4.855918 1.774415 38 H 8.597675 4.033056 2.560410 3.472970 3.480693 39 H 10.376847 4.299987 4.507259 4.624598 3.483907 40 H 13.887864 4.520679 6.126482 4.665791 6.465081 41 H 12.858134 5.798296 6.571791 6.165782 5.526626 42 H 11.880159 4.722917 3.644505 2.545672 6.707995 43 H 6.628322 5.173743 4.587998 5.247683 5.931140 44 H 11.127898 6.856592 4.778548 5.183768 7.046695 45 H 4.583594 6.844442 5.935851 7.032708 6.641525 46 H 4.599187 5.558200 4.377950 5.886697 3.815745 47 H 2.672599 8.958701 7.704833 9.070975 8.136059 48 H 2.673289 8.038505 6.602253 8.237634 6.064523 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977290 4.818356 0.000000 39 H 3.115719 4.659040 2.402310 0.000000 40 H 4.978519 6.192725 6.007484 4.954014 0.000000 41 H 4.495339 6.265481 4.738738 2.502601 4.302423 42 H 6.196382 7.013947 4.498285 5.230495 4.220418 43 H 6.849894 5.676922 6.556535 8.259578 9.368191 44 H 7.089102 8.242343 3.652961 4.475300 6.711741 45 H 7.968218 6.712131 7.407082 9.221814 11.202936 46 H 5.510456 4.979192 4.222268 5.847621 9.407417 47 H 9.698103 8.517442 8.749425 10.635268 13.285140 48 H 7.818940 7.243499 6.302865 7.904258 11.831363 41 42 43 44 45 41 H 0.000000 42 H 5.995952 0.000000 43 H 10.430392 7.574276 0.000000 44 H 5.422317 4.165623 9.274286 0.000000 45 H 11.588939 9.326833 2.285464 10.236598 0.000000 46 H 8.331788 7.908145 4.774935 7.380673 4.298010 47 H 13.104211 11.229845 4.720152 11.421537 2.460725 48 H 10.349787 10.106508 6.331277 8.969775 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865574 0.0629279 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0565213351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0022245557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000000 -0.000004 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000739 -0.000001151 -0.000001128 2 9 0.000000541 -0.000000832 0.000000566 3 9 -0.000000858 0.000000884 0.000001869 4 8 -0.000000424 0.000000622 0.000000090 5 7 -0.000000461 -0.000000412 0.000001821 6 7 -0.000000028 -0.000000025 -0.000000946 7 7 -0.000000374 -0.000000677 0.000001139 8 7 -0.000000494 -0.000001224 0.000002231 9 7 -0.000000706 0.000000618 -0.000002409 10 6 -0.000000097 -0.000000075 0.000000789 11 6 0.000000118 0.000000119 -0.000000572 12 6 0.000000835 -0.000000534 0.000000807 13 6 -0.000000279 0.000000353 0.000000664 14 6 -0.000000375 0.000000250 -0.000001043 15 6 0.000000461 -0.000000761 -0.000000899 16 6 0.000000355 -0.000000185 0.000001216 17 6 -0.000000527 0.000001050 0.000001234 18 6 0.000000207 -0.000000636 -0.000001437 19 6 -0.000000142 0.000000037 0.000001230 20 6 -0.000000853 0.000001156 0.000001447 21 6 0.000001516 -0.000000235 0.000003069 22 6 0.000000826 -0.000001492 -0.000001296 23 6 0.000000080 0.000000779 0.000001748 24 6 0.000000265 -0.000000281 -0.000001653 25 6 0.000000744 0.000001515 0.000004136 26 6 0.000000591 -0.000000927 -0.000002196 27 6 -0.000000396 0.000000592 -0.000001363 28 6 0.000000051 -0.000000507 -0.000002238 29 6 -0.000000346 0.000000538 -0.000001543 30 6 -0.000000210 0.000000176 -0.000002128 31 6 -0.000000260 0.000000586 -0.000002359 32 1 0.000000307 -0.000000457 -0.000000431 33 1 0.000000447 -0.000000611 0.000000818 34 1 0.000000533 -0.000001085 0.000000689 35 1 -0.000000613 0.000000847 -0.000001004 36 1 -0.000000497 0.000000707 -0.000000769 37 1 -0.000000275 0.000000286 -0.000001686 38 1 -0.000000336 0.000000771 0.000001106 39 1 -0.000000820 0.000001365 0.000001038 40 1 0.000000370 -0.000000369 0.000001490 41 1 -0.000001100 0.000001753 0.000001654 42 1 0.000000754 -0.000000970 0.000002224 43 1 0.000001182 -0.000001726 -0.000001730 44 1 -0.000000323 0.000000625 0.000003216 45 1 0.000000724 -0.000001377 -0.000002272 46 1 -0.000000457 0.000000614 -0.000001091 47 1 0.000000444 -0.000000829 -0.000002644 48 1 -0.000000836 0.000001136 -0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004136 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000894 RMS 0.000000125 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= 7.19D-11 DEPred=-2.03D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.38255704D-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= 2.08477936D-03 Quartic linear search produced a step of -0.81087. Iteration 1 RMS(Cart)= 0.00009816 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 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R40 2.65192 0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 -0.00000 0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 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0.00000 -0.00970 D29 3.13932 -0.00000 -0.00000 0.00000 0.00000 3.13932 D30 -0.92908 -0.00000 0.00000 0.00001 0.00001 -0.92907 D31 1.22729 0.00000 0.00000 0.00001 0.00001 1.22730 D32 -3.00569 -0.00000 0.00000 0.00001 0.00001 -3.00567 D33 -2.99936 0.00000 0.00000 0.00001 0.00001 -2.99935 D34 -0.84300 0.00000 0.00000 0.00001 0.00001 -0.84299 D35 1.20722 -0.00000 0.00000 0.00001 0.00001 1.20723 D36 1.17625 0.00000 0.00000 0.00001 0.00001 1.17626 D37 -2.95057 0.00000 0.00001 0.00001 0.00001 -2.95056 D38 -0.90036 0.00000 0.00000 0.00001 0.00001 -0.90034 D39 1.23967 0.00000 -0.00000 -0.00001 -0.00001 1.23966 D40 -0.84123 -0.00000 -0.00001 -0.00001 -0.00002 -0.84125 D41 -2.95100 -0.00000 -0.00001 -0.00001 -0.00002 -2.95102 D42 -2.98656 -0.00000 -0.00000 -0.00001 -0.00001 -2.98657 D43 1.21572 -0.00000 -0.00000 -0.00001 -0.00001 1.21570 D44 -0.89405 -0.00000 -0.00001 -0.00001 -0.00001 -0.89406 D45 -0.88364 0.00000 -0.00000 -0.00001 -0.00001 -0.88365 D46 -2.96454 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 -0.00001 0.00002 0.00001 0.00324 D86 -3.12578 0.00000 0.00001 0.00001 0.00002 -3.12577 D87 3.12985 -0.00000 -0.00001 0.00001 -0.00000 3.12985 D88 0.00084 0.00000 0.00000 -0.00000 0.00000 0.00084 D89 -2.96357 0.00000 0.00006 0.00006 0.00012 -2.96344 D90 0.18037 0.00000 0.00006 0.00006 0.00012 0.18049 D91 0.19355 0.00000 0.00007 0.00007 0.00014 0.19369 D92 -2.94570 0.00000 0.00007 0.00007 0.00014 -2.94556 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13930 D101 -3.13095 0.00000 0.00000 0.00001 0.00001 -3.13094 D102 0.02388 0.00000 0.00001 0.00001 0.00002 0.02390 D103 0.00831 0.00000 0.00000 0.00000 0.00001 0.00832 D104 -3.12004 0.00000 0.00001 0.00001 0.00001 -3.12003 D105 3.13262 -0.00000 -0.00000 -0.00001 -0.00001 3.13261 D106 -0.00546 -0.00000 -0.00000 -0.00000 -0.00001 -0.00547 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D108 3.13841 -0.00000 -0.00000 -0.00000 -0.00001 3.13840 D109 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12422 -0.00000 -0.00001 -0.00000 -0.00001 3.12421 D112 -0.01093 -0.00000 -0.00000 -0.00000 -0.00001 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 -0.00000 -0.00001 3.13377 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000627 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-9.543170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756850 -1.645165 2.625599 2 9 0 -3.560379 -0.997022 1.758471 3 9 0 -6.956546 -0.901351 -1.468925 4 8 0 -0.770056 0.266315 -1.211796 5 7 0 -2.127405 1.985371 0.758421 6 7 0 1.553462 -1.072895 0.258504 7 7 0 -1.847144 2.694278 -0.356596 8 7 0 -3.715099 3.485921 0.629575 9 7 0 8.604791 0.948136 -1.738044 10 6 0 -1.495740 -0.219751 -0.106958 11 6 0 -0.874994 -1.587793 0.300830 12 6 0 -1.371145 0.792301 1.060028 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802834 -2.540074 -0.894116 15 6 0 0.486433 -1.413606 0.912338 16 6 0 -3.933701 -0.792077 0.472937 17 6 0 -3.419126 -0.218011 -1.772632 18 6 0 2.652040 -0.969285 1.079841 19 6 0 -5.274922 -0.960545 0.168023 20 6 0 -4.754770 -0.376498 -2.130774 21 6 0 -3.248253 2.459394 1.322238 22 6 0 2.407035 -1.242441 2.403199 23 6 0 -5.662755 -0.745291 -1.148027 24 6 0 3.938452 -0.572863 0.494679 25 6 0 -2.827832 3.582710 -0.387848 26 6 0 5.135991 -0.650153 1.222194 27 6 0 3.975492 -0.100824 -0.826432 28 6 0 6.337636 -0.258618 0.653760 29 6 0 5.171999 0.291895 -1.406222 30 6 0 6.360791 0.216253 -0.666389 31 6 0 7.597630 0.619502 -1.257406 32 1 0 -1.535690 -2.012697 1.063691 33 1 0 -0.318978 1.059876 1.182449 34 1 0 -1.749378 0.384434 1.996071 35 1 0 -0.130773 -2.138369 -1.653798 36 1 0 -1.793462 -2.675401 -1.336223 37 1 0 -0.427961 -3.516456 -0.576253 38 1 0 -0.979129 1.217304 -1.286389 39 1 0 -2.687005 0.064191 -2.521124 40 1 0 -5.989051 -1.246846 0.931400 41 1 0 -5.092942 -0.218774 -3.149152 42 1 0 -3.672737 2.036752 2.221833 43 1 0 3.089897 -1.218585 3.241061 44 1 0 -2.894404 4.325744 -1.170382 45 1 0 5.135251 -1.030824 2.238658 46 1 0 3.048564 -0.045077 -1.387211 47 1 0 7.260733 -0.322615 1.220840 48 1 0 5.194266 0.659054 -2.427341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764409 4.686063 0.000000 4 O 4.550912 4.266663 6.300970 0.000000 5 N 4.998608 3.456614 6.051019 2.946066 0.000000 6 N 2.562269 5.329824 8.685256 3.058431 4.811621 7 N 5.874100 4.586325 6.346008 2.790428 1.350688 8 N 7.092989 4.625487 5.844556 4.736010 2.188384 9 N 9.346484 12.806272 15.673169 9.414327 11.067440 10 C 3.817439 2.889068 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370911 2.395155 3.813847 12 C 3.594527 2.912429 6.360877 2.408143 1.444407 13 C 4.996176 2.372488 4.137592 2.423248 2.826812 14 C 3.952451 4.125685 6.394059 2.824502 4.996501 15 C 1.749860 4.155258 7.831395 2.985439 4.290558 16 C 5.230964 1.354241 3.594490 3.737268 3.325421 17 C 6.230568 3.618770 3.615596 2.750760 3.595784 18 C 2.537307 6.249436 9.941114 4.299889 5.628179 19 C 6.549096 2.338913 2.347544 4.868563 4.351305 20 C 7.389896 4.115561 2.358248 4.139526 4.563870 21 C 5.881072 3.497790 5.730326 4.168019 1.341225 22 C 1.713114 6.007157 10.138360 5.043653 5.803897 23 C 7.500757 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616400 11.075406 5.078024 6.588532 25 C 7.018653 5.110505 6.190462 3.988961 2.087108 26 C 4.704940 8.719791 12.390910 6.453341 7.740672 27 C 4.966001 8.017122 10.980122 4.775303 6.641485 28 C 6.079131 9.986807 13.477914 7.367165 8.758046 29 C 6.285008 9.377154 12.187263 5.945290 7.799670 30 C 6.760637 10.285018 13.388225 7.151849 8.786884 31 C 8.185519 11.670897 14.634950 8.375260 10.025242 32 H 2.798281 2.369321 6.085632 3.310277 4.053131 33 H 3.249206 3.881921 7.411714 2.562346 2.075272 34 H 3.285842 2.290109 6.385455 3.356104 2.058563 35 H 4.398223 4.970759 6.939421 2.527163 5.177893 36 H 4.823019 3.939045 5.460979 3.117137 5.120727 37 H 3.893246 4.648712 7.089291 3.851013 5.910970 38 H 5.148884 4.564785 6.344409 0.976553 2.467734 39 H 6.424236 4.494874 4.502041 2.330213 3.841810 40 H 6.966790 2.577772 2.610933 5.841306 5.038795 41 H 8.342806 5.199921 2.600402 4.761933 5.377898 42 H 5.774148 3.071012 5.747829 4.832165 2.128912 43 H 2.450280 6.817135 11.100253 6.077179 6.606745 44 H 7.961965 6.111755 6.626662 4.581870 3.128244 45 H 4.438190 8.708943 12.648102 6.961382 8.002169 46 H 4.890284 7.381032 10.042017 3.835308 5.959624 47 H 6.784024 10.855429 14.481049 8.411785 9.678728 48 H 7.108607 9.844156 12.288029 6.099584 8.094138 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686456 12.799440 0.000000 10 C 3.187326 2.945738 4.381786 10.297821 0.000000 11 C 2.482803 4.439980 5.823817 10.022687 1.556649 12 C 3.560158 2.418866 3.596526 10.362084 1.549720 13 C 4.629038 3.311615 4.122975 11.725935 1.531752 14 C 3.005541 5.364508 6.864076 10.068923 2.546298 15 C 1.296971 4.891880 6.460511 8.860591 2.528491 16 C 5.498527 4.146868 4.286443 12.850313 2.570504 17 C 5.439023 3.599682 4.424625 12.080383 2.544383 18 C 1.375573 5.977265 7.784090 6.859462 4.378855 19 C 6.829908 5.038117 4.734674 14.139398 3.860908 20 C 6.781402 4.586029 4.859909 13.430813 3.839489 21 C 6.055168 2.199263 1.323437 12.334661 3.505955 22 C 2.314530 6.419678 7.936226 7.769214 4.751677 23 C 7.359310 5.197681 4.985618 14.379801 4.327128 24 C 2.448262 6.698657 8.664224 5.391958 5.478786 25 C 6.425587 1.323645 1.353425 11.809694 4.038822 26 C 3.733888 7.902023 9.787752 4.832195 6.777296 27 C 2.826347 6.475834 8.609872 4.833400 5.519616 28 C 4.869044 8.759625 10.727518 3.509554 7.870322 29 C 4.210437 7.492765 9.660579 3.510671 6.812387 30 C 5.062385 8.579439 10.672104 2.592225 7.888481 31 C 6.457101 9.711844 11.821798 1.163351 9.204197 32 H 3.327824 4.926442 5.930690 10.929117 2.141651 33 H 2.984697 2.715736 4.210107 9.390176 2.164436 34 H 4.006457 3.298481 3.917984 11.021351 2.202749 35 H 2.762025 5.289909 7.049384 9.265186 2.817258 36 H 4.038946 5.458572 6.746773 11.018854 2.762236 37 H 3.254820 6.374602 7.828958 10.142630 3.496949 38 H 3.747763 1.949209 4.037706 9.598331 1.929526 39 H 5.196236 3.508263 4.763624 11.353379 2.707016 40 H 7.574467 5.860613 5.259377 14.997469 4.724718 41 H 7.517735 5.178749 5.468271 13.819580 4.711136 42 H 6.390440 3.226985 2.153410 12.946173 3.905687 43 H 3.358199 7.254517 8.675264 7.739523 5.764978 44 H 7.139365 2.102542 2.149113 11.998415 4.873260 45 H 4.092919 8.328599 10.065726 5.636324 7.080239 46 H 2.449513 5.703875 7.891927 5.655193 4.724431 47 H 5.836262 9.723341 11.632860 3.489455 8.857169 48 H 4.844467 7.616533 9.834261 3.491472 7.135310 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887635 3.853120 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837533 4.485193 17 C 3.556424 3.638532 1.395847 3.606764 4.887934 18 C 3.664612 4.391993 5.858031 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826876 20 C 4.736306 4.795437 2.440053 4.672064 6.148685 21 C 4.801599 2.524180 3.399588 5.990574 5.395927 22 C 3.912920 4.496547 6.151307 4.781150 2.437350 23 C 5.072638 5.065334 2.795507 5.186959 6.519529 24 C 4.923101 5.511363 6.978102 5.317750 3.577390 25 C 5.569736 3.464774 4.004753 6.468803 6.134983 26 C 6.153049 6.667068 8.284597 6.581809 4.721997 27 C 5.197019 5.739594 6.963615 5.365344 4.113423 28 C 7.342567 7.790686 9.377595 7.654232 5.969709 29 C 6.558459 7.010388 8.228369 6.631812 5.498999 30 C 7.519752 7.943248 9.356027 7.678979 6.297372 31 C 8.893009 9.264950 10.649470 8.982354 7.707817 32 H 1.094997 2.809823 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455276 4.184002 2.615294 34 H 2.743732 1.088849 2.863487 4.219226 3.066965 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705446 3.781910 3.728802 39 H 3.738430 3.884107 2.130351 3.602701 4.903393 40 H 5.164053 5.049725 3.426894 5.648168 6.477659 41 H 5.618512 5.708873 3.426470 5.373886 7.003767 42 H 4.965375 2.862826 3.707354 6.236410 5.560436 43 H 4.949913 5.357375 7.149927 5.830898 3.498429 44 H 6.419689 4.447501 4.797097 7.182649 6.979107 45 H 6.339435 6.859019 8.567875 6.881348 4.849448 46 H 4.541339 5.120938 6.101627 4.615345 3.704769 47 H 8.284754 8.705069 10.370770 8.626197 6.868520 48 H 7.023329 7.435330 8.466937 6.967812 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749820 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094459 2.428196 0.000000 21 C 3.429754 4.095841 6.828473 4.139515 4.715418 22 C 6.643318 7.240937 1.373287 8.005495 8.520459 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875235 7.707177 1.467794 9.227311 9.083153 25 C 4.593763 4.088122 7.273497 5.190223 4.735632 26 C 9.101694 9.074456 2.508410 10.468750 10.447221 27 C 8.044969 7.455830 2.477827 9.343351 8.831465 28 C 10.286770 10.054025 3.777593 11.643888 11.437175 29 C 9.360556 8.614040 3.757829 10.638845 9.975594 30 C 10.406313 9.851859 4.267277 11.724799 11.227264 31 C 11.745563 11.060551 5.696124 13.047260 12.423227 32 H 2.754880 3.848760 4.315791 3.986364 4.821227 33 H 4.123028 4.469498 3.599301 5.447251 5.719866 34 H 2.911251 4.165827 4.695158 4.192874 5.161612 35 H 4.560457 3.809877 4.072294 5.582882 4.971221 36 H 3.376476 2.978591 5.339540 4.162217 3.832181 37 H 4.562154 4.610654 4.326330 5.529887 5.567508 38 H 3.982755 2.872307 4.854441 5.031121 4.184334 39 H 3.354378 1.084380 6.522302 3.870260 2.149937 40 H 2.154406 3.869729 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403966 1.084588 42 H 3.336017 4.593912 7.095295 3.971010 5.093108 43 H 7.561438 8.276814 2.219176 8.915175 9.544869 44 H 5.474736 4.613432 7.991488 5.950046 5.147271 45 H 9.242329 9.483062 2.740982 10.614337 10.832016 46 H 7.264309 6.481471 2.664157 8.516880 7.845683 47 H 11.229208 11.091943 4.655976 12.595953 12.474315 48 H 9.686959 8.682650 4.627605 10.907012 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711904 8.830622 0.000000 24 C 7.843989 2.536931 9.742248 0.000000 25 C 2.088776 7.646951 5.229365 7.989383 0.000000 26 C 8.942865 3.031959 11.056216 1.403336 9.161432 27 C 7.959522 3.767474 9.665121 1.403399 7.748935 28 C 9.986176 4.413396 12.144656 2.424900 9.992324 29 C 9.112804 4.950849 10.887347 2.425463 8.709986 30 C 10.065785 5.213669 12.071545 2.799734 9.789862 31 C 11.299245 6.618847 13.330883 4.228608 10.873223 32 H 4.795761 4.234697 4.850843 5.688860 5.923274 33 H 3.249437 3.771212 6.102926 4.611353 3.889071 34 H 2.646911 4.481991 5.145498 5.960034 4.132203 35 H 6.301975 4.868509 5.727067 4.860592 6.450388 36 H 5.962378 5.803519 4.328068 6.373987 6.413525 37 H 6.875252 4.699519 5.950575 5.373751 7.496201 38 H 3.673777 5.579383 5.080086 5.528065 3.133723 39 H 4.563270 7.204547 3.375758 7.307366 4.117120 40 H 4.626116 8.524112 2.163803 9.959935 5.921008 41 H 5.528904 9.387553 2.146254 9.745202 5.216014 42 H 1.080780 6.910111 4.801655 8.229420 3.148696 43 H 7.575061 1.081149 9.802909 2.946119 8.440434 44 H 3.133947 8.478232 5.777514 8.570689 1.081153 45 H 9.127134 2.741353 11.320251 2.164143 9.570471 46 H 7.298177 4.026468 8.742687 2.147550 6.977936 47 H 10.871459 5.079610 13.145597 3.409910 10.937028 48 H 9.411519 5.892237 11.021966 3.410703 8.778459 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385452 33 H 5.716857 4.881116 6.806500 6.118974 6.982063 34 H 7.005537 6.401260 8.222840 7.712952 8.537670 35 H 6.182630 4.658061 7.120294 5.838396 6.975644 36 H 7.659272 6.337915 8.712957 7.571486 8.677683 37 H 6.512117 5.578488 7.609188 6.822899 7.747799 38 H 6.868411 5.147552 7.712170 6.221505 7.433769 39 H 8.701838 6.876633 9.572264 7.940958 9.237195 40 H 11.144827 10.183097 12.369353 11.506574 12.538428 41 H 11.132197 9.361914 12.046652 10.424376 11.727803 42 H 9.263500 8.506266 10.389184 9.717854 10.598478 43 H 2.930092 4.310240 4.261863 5.311680 5.293928 44 H 9.745317 8.179748 10.467780 9.021886 10.139061 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295752 3.306841 0.000000 34 H 9.899845 2.580936 1.778833 0.000000 35 H 8.215302 3.061753 4.278842 4.722918 0.000000 36 H 9.952649 2.503039 4.740265 4.524236 1.775893 37 H 9.054294 2.485511 4.903848 4.855917 1.774415 38 H 8.597616 4.033056 2.560418 3.472966 3.480695 39 H 10.376853 4.299987 4.507260 4.624581 3.483942 40 H 13.887838 4.520670 6.126477 4.665772 6.465098 41 H 12.858150 5.798297 6.571791 6.165760 5.526667 42 H 11.880020 4.722955 3.644490 2.545670 6.708029 43 H 6.628305 5.173742 4.587995 5.247690 5.931135 44 H 11.127739 6.856605 4.778549 5.183767 7.046709 45 H 4.583596 6.844419 5.935926 7.032774 6.641451 46 H 4.599187 5.558222 4.377717 5.886537 3.815904 47 H 2.672600 8.958690 7.704854 9.070997 8.136023 48 H 2.673288 8.038523 6.602053 8.237486 6.064650 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115731 4.659060 2.402308 0.000000 40 H 4.978539 6.192727 6.007490 4.954013 0.000000 41 H 4.495364 6.265506 4.738741 2.502603 4.302423 42 H 6.196436 7.013984 4.498293 5.230517 4.220491 43 H 6.849893 5.676920 6.556549 8.259594 9.368171 44 H 7.089120 8.242356 3.652963 4.475305 6.711788 45 H 7.968153 6.712035 7.407137 9.221837 11.202932 46 H 5.510574 4.979393 4.222095 5.847602 9.407374 47 H 9.698073 8.517405 8.749450 10.635291 13.285133 48 H 7.819046 7.243677 6.302716 7.904245 11.831322 41 42 43 44 45 41 H 0.000000 42 H 5.995986 0.000000 43 H 10.430403 7.574250 0.000000 44 H 5.422337 4.165623 9.274280 0.000000 45 H 11.588954 9.326894 2.285506 10.236686 0.000000 46 H 8.331790 7.907914 4.774906 7.380377 4.298009 47 H 13.104232 11.229843 4.720162 11.421558 2.460729 48 H 10.349794 10.106266 6.331247 8.969456 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865552 0.0629286 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0565610295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0022644142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2303 1679. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000000011 -0.000000816 2 9 0.000000672 -0.000000874 0.000000867 3 9 -0.000000288 0.000000939 0.000002006 4 8 -0.000000259 0.000000531 0.000000692 5 7 0.000000904 -0.000000341 0.000002210 6 7 -0.000000196 0.000000496 -0.000001074 7 7 -0.000001019 -0.000000477 0.000001517 8 7 -0.000000455 -0.000001177 0.000002558 9 7 -0.000000561 0.000000693 -0.000002448 10 6 -0.000000020 0.000000227 0.000000153 11 6 0.000000132 -0.000000413 -0.000000461 12 6 0.000000377 -0.000000758 0.000001059 13 6 -0.000000194 0.000000220 0.000001065 14 6 -0.000000412 0.000000577 -0.000001085 15 6 0.000000523 -0.000001614 -0.000001142 16 6 0.000000063 -0.000000063 0.000000706 17 6 -0.000000631 0.000000956 0.000001018 18 6 0.000000335 -0.000000195 -0.000001299 19 6 0.000000159 -0.000000008 0.000001418 20 6 -0.000000606 0.000001295 0.000001425 21 6 0.000000529 -0.000000245 0.000002492 22 6 0.000000944 -0.000002418 -0.000001662 23 6 -0.000000767 0.000000626 0.000001622 24 6 0.000000138 -0.000000148 -0.000001564 25 6 0.000001090 0.000001521 0.000003460 26 6 0.000000437 -0.000000810 -0.000002043 27 6 -0.000000135 0.000000321 -0.000001512 28 6 0.000000278 -0.000000399 -0.000002433 29 6 -0.000000448 0.000000554 -0.000001671 30 6 -0.000000178 0.000000218 -0.000002032 31 6 -0.000000595 0.000000355 -0.000002189 32 1 0.000000311 -0.000000446 -0.000000481 33 1 0.000000499 -0.000000677 0.000000664 34 1 0.000000805 -0.000000974 0.000000888 35 1 -0.000000618 0.000000829 -0.000001064 36 1 -0.000000498 0.000000713 -0.000000763 37 1 -0.000000271 0.000000298 -0.000001641 38 1 -0.000000452 0.000000692 0.000000989 39 1 -0.000000918 0.000001365 0.000000937 40 1 0.000000269 -0.000000356 0.000001422 41 1 -0.000001078 0.000001751 0.000001648 42 1 0.000000946 -0.000001134 0.000002351 43 1 0.000001101 -0.000001928 -0.000001657 44 1 -0.000000363 0.000000680 0.000003255 45 1 0.000000793 -0.000001296 -0.000002294 46 1 -0.000000496 0.000000628 -0.000001064 47 1 0.000000399 -0.000000826 -0.000002623 48 1 -0.000000823 0.000001105 -0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003460 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000801 RMS 0.000000148 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 5.68D-11 DEPred=-9.54D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 3.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00286 0.00369 0.00416 0.00594 Eigenvalues --- 0.00734 0.01022 0.01310 0.01466 0.01521 Eigenvalues --- 0.01817 0.01910 0.01920 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02166 0.02171 Eigenvalues --- 0.02182 0.02196 0.02205 0.02213 0.02221 Eigenvalues --- 0.02238 0.02244 0.02258 0.02273 0.02418 Eigenvalues --- 0.02481 0.02511 0.02620 0.02799 0.04048 Eigenvalues --- 0.04854 0.05103 0.05212 0.05622 0.05633 Eigenvalues --- 0.05690 0.05804 0.05989 0.06637 0.06948 Eigenvalues --- 0.07761 0.07991 0.08431 0.09186 0.12654 Eigenvalues --- 0.14314 0.15182 0.15575 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16007 0.16015 0.16017 Eigenvalues --- 0.16059 0.16083 0.16257 0.16476 0.17151 Eigenvalues --- 0.17502 0.20006 0.20771 0.21910 0.22103 Eigenvalues --- 0.22655 0.22776 0.23203 0.23878 0.24061 Eigenvalues --- 0.24534 0.24718 0.24943 0.24991 0.25131 Eigenvalues --- 0.25240 0.25662 0.25877 0.26668 0.27431 Eigenvalues --- 0.28553 0.28858 0.29769 0.31590 0.32284 Eigenvalues --- 0.32780 0.33910 0.34238 0.34438 0.34451 Eigenvalues --- 0.34475 0.34596 0.34852 0.35255 0.35340 Eigenvalues --- 0.35361 0.35391 0.35467 0.35523 0.35557 Eigenvalues --- 0.35871 0.35939 0.36058 0.36097 0.36623 Eigenvalues --- 0.37393 0.41334 0.41994 0.42336 0.42816 Eigenvalues --- 0.43640 0.44863 0.45175 0.45480 0.46058 Eigenvalues --- 0.46525 0.46715 0.47149 0.47487 0.47655 Eigenvalues --- 0.49028 0.49467 0.49791 0.50601 0.52637 Eigenvalues --- 0.53020 0.53808 0.55261 0.57353 0.61052 Eigenvalues --- 0.63492 0.67467 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.70754060D-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: 0.63369 0.36631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 -0.00000 0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 -0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 A15 1.94043 0.00000 -0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 -0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 -0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 -0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 0.00000 1.88287 A24 1.89837 -0.00000 -0.00000 0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90704 -0.00000 -0.00000 0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 -0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 -0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 -0.00000 0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 0.00000 2.20714 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 -0.00000 -0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 -0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14114 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 -0.00000 0.00000 -0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 0.00000 2.12510 A64 2.08204 0.00000 -0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 -0.00000 0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 -0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 0.00000 2.10801 A73 2.07301 -0.00000 -0.00000 0.00000 -0.00000 2.07301 A74 2.10216 0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 -0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 -0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 -0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 -0.00000 0.00000 0.00000 2.09516 A82 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 0.00000 2.09484 A84 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D1 0.00521 -0.00000 -0.00000 -0.00003 -0.00003 0.00518 D2 -3.12439 -0.00000 -0.00000 -0.00001 -0.00001 -3.12440 D3 -0.00453 0.00000 0.00000 0.00003 0.00003 -0.00450 D4 3.12567 0.00000 0.00001 0.00001 0.00002 3.12568 D5 -2.84975 0.00000 -0.00000 0.00000 -0.00000 -2.84975 D6 -0.76543 -0.00000 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-3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.259228D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756844 -1.645111 2.625606 2 9 0 -3.560384 -0.997031 1.758462 3 9 0 -6.956535 -0.901354 -1.468951 4 8 0 -0.770050 0.266337 -1.211780 5 7 0 -2.127422 1.985367 0.758447 6 7 0 1.553465 -1.072881 0.258504 7 7 0 -1.847163 2.694287 -0.356563 8 7 0 -3.715144 3.485887 0.629594 9 7 0 8.604806 0.948076 -1.738069 10 6 0 -1.495739 -0.219742 -0.106952 11 6 0 -0.874990 -1.587784 0.300829 12 6 0 -1.371153 0.792300 1.060045 13 6 0 -2.971507 -0.418697 -0.465825 14 6 0 -0.802826 -2.540058 -0.894123 15 6 0 0.486436 -1.413593 0.912338 16 6 0 -3.933701 -0.792080 0.472927 17 6 0 -3.419117 -0.217997 -1.772635 18 6 0 2.652042 -0.969269 1.079841 19 6 0 -5.274919 -0.960552 0.168005 20 6 0 -4.754758 -0.376486 -2.130785 21 6 0 -3.248285 2.459365 1.322255 22 6 0 2.407037 -1.242422 2.403199 23 6 0 -5.662747 -0.745290 -1.148045 24 6 0 3.938456 -0.572858 0.494676 25 6 0 -2.827855 3.582715 -0.387807 26 6 0 5.135989 -0.650109 1.222205 27 6 0 3.975506 -0.100872 -0.826455 28 6 0 6.337636 -0.258589 0.653765 29 6 0 5.172016 0.291830 -1.406250 30 6 0 6.360801 0.216226 -0.666403 31 6 0 7.597643 0.619457 -1.257426 32 1 0 -1.535684 -2.012694 1.063687 33 1 0 -0.318987 1.059882 1.182467 34 1 0 -1.749382 0.384422 1.996084 35 1 0 -0.130768 -2.138345 -1.653804 36 1 0 -1.793454 -2.675389 -1.336228 37 1 0 -0.427947 -3.516440 -0.576265 38 1 0 -0.979128 1.217325 -1.286367 39 1 0 -2.686994 0.064214 -2.521123 40 1 0 -5.989051 -1.246861 0.931377 41 1 0 -5.092926 -0.218756 -3.149163 42 1 0 -3.672773 2.036703 2.221839 43 1 0 3.089898 -1.218571 3.241062 44 1 0 -2.894431 4.325757 -1.170333 45 1 0 5.135244 -1.030736 2.238686 46 1 0 3.048582 -0.045155 -1.387244 47 1 0 7.260729 -0.322556 1.220858 48 1 0 5.194289 0.658946 -2.427384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450888 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550887 4.266661 6.300971 0.000000 5 N 4.998564 3.456603 6.051015 2.946067 0.000000 6 N 2.562269 5.329829 8.685253 3.058425 4.811627 7 N 5.874058 4.586315 6.346001 2.790432 1.350688 8 N 7.092946 4.625457 5.844518 4.736004 2.188384 9 N 9.346485 12.806288 15.673167 9.414333 11.067488 10 C 3.817418 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112077 6.370910 2.395154 3.813844 12 C 3.594486 2.912426 6.360878 2.408142 1.444407 13 C 4.996163 2.372488 4.137592 2.423249 2.826808 14 C 3.952466 4.125683 6.394053 2.824506 4.996499 15 C 1.749860 4.155262 7.831395 2.985431 4.290555 16 C 5.230956 1.354241 3.594490 3.737268 3.325413 17 C 6.230556 3.618770 3.615596 2.750762 3.595784 18 C 2.537308 6.249443 9.941112 4.299879 5.628183 19 C 6.549091 2.338913 2.347543 4.868564 4.351298 20 C 7.389886 4.115561 2.358248 4.139528 4.563869 21 C 5.881029 3.497764 5.730304 4.168015 1.341226 22 C 1.713114 6.007163 10.138360 5.043640 5.803891 23 C 7.500751 3.595982 1.342097 4.996593 4.856925 24 C 3.976587 7.616409 11.075404 5.078018 6.588548 25 C 7.018610 5.110493 6.190456 3.988967 2.087109 26 C 4.704942 8.719796 12.390908 6.453329 7.740669 27 C 4.966002 8.017139 10.980122 4.775313 6.641538 28 C 6.079132 9.986814 13.477910 7.367157 8.758054 29 C 6.285010 9.377173 12.187262 5.945301 7.799729 30 C 6.760638 10.285031 13.388223 7.151851 8.786921 31 C 8.185520 11.670912 14.634948 8.375265 10.025285 32 H 2.798284 2.369323 6.085635 3.310276 4.053124 33 H 3.249161 3.881921 7.411714 2.562340 2.075272 34 H 3.285799 2.290111 6.385462 3.356103 2.058563 35 H 4.398236 4.970756 6.939410 2.527165 5.177893 36 H 4.823031 3.939040 5.460973 3.117146 5.120727 37 H 3.893274 4.648713 7.089289 3.851015 5.910968 38 H 5.148852 4.564782 6.344409 0.976553 2.467737 39 H 6.424222 4.494874 4.502040 2.330217 3.841813 40 H 6.966787 2.577772 2.610933 5.841307 5.038788 41 H 8.342797 5.199921 2.600402 4.761936 5.377898 42 H 5.774106 3.070976 5.747800 4.832156 2.128911 43 H 2.450278 6.817143 11.100255 6.077166 6.606741 44 H 7.961924 6.111743 6.626655 4.581877 3.128245 45 H 4.438192 8.708943 12.648099 6.961365 8.002143 46 H 4.890285 7.381055 10.042018 3.835331 5.959700 47 H 6.784024 10.855433 14.481045 8.411773 9.678725 48 H 7.108608 9.844179 12.288029 6.099604 8.094218 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255767 0.000000 9 N 7.602104 10.686509 12.799511 0.000000 10 C 3.187326 2.945737 4.381774 10.297833 0.000000 11 C 2.482802 4.439980 5.823805 10.022685 1.556649 12 C 3.560163 2.418867 3.596525 10.362117 1.549719 13 C 4.629037 3.311610 4.122950 11.725941 1.531752 14 C 3.005538 5.364511 6.864060 10.068906 2.546298 15 C 1.296971 4.891878 6.460505 8.860591 2.528488 16 C 5.498528 4.146860 4.286410 12.850323 2.570503 17 C 5.439018 3.599680 4.424601 12.080382 2.544383 18 C 1.375573 5.977269 7.784099 6.859462 4.378853 19 C 6.829908 5.038108 4.734637 14.139405 3.860907 20 C 6.781397 4.586024 4.859878 13.430810 3.839489 21 C 6.055173 2.199263 1.323437 12.334721 3.505946 22 C 2.314529 6.419672 7.936226 7.769217 4.751672 23 C 7.359307 5.197674 4.985582 14.379801 4.327127 24 C 2.448262 6.698674 8.664249 5.391958 5.478789 25 C 6.425594 1.323645 1.353426 11.809753 4.038823 26 C 3.733891 7.902020 9.787758 4.832195 6.777293 27 C 2.826344 6.475893 8.609937 4.833400 5.519632 28 C 4.869045 8.759634 10.727538 3.509554 7.870322 29 C 4.210434 7.492831 9.660656 3.510671 6.812403 30 C 5.062384 8.579479 10.672158 2.592225 7.888490 31 C 6.457100 9.711892 11.821861 1.163351 9.204208 32 H 3.327824 4.926439 5.930672 10.929114 2.141651 33 H 2.984705 2.715735 4.210113 9.390214 2.164436 34 H 4.006459 3.298482 3.917984 11.021380 2.202750 35 H 2.762023 5.289913 7.049372 9.265169 2.817257 36 H 4.038944 5.458576 6.746753 11.018838 2.762238 37 H 3.254813 6.374603 7.828943 10.142599 3.496949 38 H 3.747760 1.949214 4.037704 9.598351 1.929525 39 H 5.196230 3.508265 4.763608 11.353376 2.707017 40 H 7.574469 5.860603 5.259338 14.997479 4.724717 41 H 7.517728 5.178746 5.468242 13.819571 4.711136 42 H 6.390443 3.226984 2.153410 12.946233 3.905674 43 H 3.358199 7.254511 8.675269 7.739529 5.764974 44 H 7.139373 2.102543 2.149113 11.998479 4.873261 45 H 4.092925 8.328572 10.065705 5.636323 7.080230 46 H 2.449507 5.703961 7.892014 5.655193 4.724456 47 H 5.836264 9.723337 11.632868 3.489454 8.857165 48 H 4.844463 7.616624 9.834363 3.491472 7.135333 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887632 3.853118 2.488859 0.000000 16 C 3.165198 3.069465 1.395165 3.837529 4.485195 17 C 3.556424 3.638534 1.395847 3.606762 4.887931 18 C 3.664611 4.391995 5.858030 4.277852 2.217055 19 C 4.446397 4.371226 2.449705 4.860306 5.826877 20 C 4.736305 4.795439 2.440053 4.672060 6.148683 21 C 4.801589 2.524179 3.399570 5.990561 5.395922 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186955 6.519529 24 C 4.923101 5.511375 6.978103 5.317744 3.577391 25 C 5.569736 3.464775 4.004750 6.468805 6.134981 26 C 6.153051 6.667064 8.284594 6.581814 4.721999 27 C 5.197017 5.739634 6.963624 5.365320 4.113422 28 C 7.342568 7.790691 9.377594 7.654231 5.969710 29 C 6.558456 7.010431 8.228378 6.631786 5.498998 30 C 7.519751 7.943273 9.356032 7.678965 6.297372 31 C 8.893007 9.264980 10.649476 8.982338 7.707816 32 H 1.094997 2.809817 2.634733 2.155972 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615293 34 H 2.743730 1.088849 2.863492 4.219223 3.066961 35 H 2.162769 4.182369 3.526794 1.090940 2.737022 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704507 4.009726 1.093110 2.733861 38 H 3.224697 2.416604 2.705445 3.781913 3.728795 39 H 3.738431 3.884110 2.130352 3.602700 4.903389 40 H 5.164053 5.049724 3.426894 5.648163 6.477662 41 H 5.618511 5.708875 3.426470 5.373882 7.003764 42 H 4.965358 2.862824 3.707331 6.236390 5.560428 43 H 4.949912 5.357370 7.149926 5.830898 3.498429 44 H 6.419691 4.447502 4.797095 7.182654 6.979106 45 H 6.339440 6.858998 8.567869 6.881367 4.849453 46 H 4.541334 5.120997 6.101641 4.615306 3.704766 47 H 8.284756 8.705065 10.370766 8.626202 6.868522 48 H 7.023325 7.435387 8.466951 6.967776 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749815 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429729 4.095826 6.828480 4.139489 4.715399 22 C 6.643321 7.240933 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875239 7.707173 1.467795 9.227314 9.083149 25 C 4.593755 4.088123 7.273501 5.190215 4.735631 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044980 7.455831 2.477828 9.343359 8.831463 28 C 10.286772 10.054019 3.777593 11.643890 11.437169 29 C 9.360568 8.614042 3.757830 10.638853 9.975592 30 C 10.406321 9.851857 4.267277 11.724804 11.227260 31 C 11.745572 11.060550 5.696124 13.047266 12.423223 32 H 2.754883 3.848764 4.315791 3.986368 4.821230 33 H 4.123028 4.469497 3.599306 5.447252 5.719865 34 H 2.911256 4.165833 4.695159 4.192880 5.161619 35 H 4.560451 3.809868 4.072295 5.582873 4.971211 36 H 3.376471 2.978592 5.339539 4.162209 3.832179 37 H 4.562154 4.610653 4.326326 5.529886 5.567507 38 H 3.982753 2.872307 4.854434 5.031120 4.184335 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335984 4.593891 7.095303 3.970975 5.093084 43 H 7.561442 8.276810 2.219177 8.915179 9.544866 44 H 5.474727 4.613433 7.991492 5.950037 5.147269 45 H 9.242327 9.483054 2.740983 10.614337 10.832010 46 H 7.264325 6.481476 2.664158 8.516891 7.845684 47 H 11.229208 11.091935 4.655976 12.595952 12.474307 48 H 9.686975 8.682654 4.627605 10.907023 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711881 8.830622 0.000000 24 C 7.844011 2.536932 9.742247 0.000000 25 C 2.088776 7.646944 5.229360 7.989401 0.000000 26 C 8.942868 3.031957 11.056213 1.403336 9.161427 27 C 7.959580 3.767479 9.665123 1.403399 7.748996 28 C 9.986192 4.413396 12.144653 2.424900 9.992333 29 C 9.112870 4.950853 10.887349 2.425464 8.710056 30 C 10.065831 5.213671 12.071545 2.799734 9.789906 31 C 11.299299 6.618849 13.330883 4.228608 10.873276 32 H 4.795744 4.234697 4.850847 5.688859 5.923271 33 H 3.249442 3.771206 6.102926 4.611369 3.889070 34 H 2.646912 4.481984 5.145505 5.960043 4.132205 35 H 6.301965 4.868511 5.727057 4.860587 6.450392 36 H 5.962362 5.803519 4.328062 6.373982 6.413529 37 H 6.875239 4.699521 5.950574 5.373739 7.496204 38 H 3.673777 5.579370 5.080086 5.528066 3.133730 39 H 4.563260 7.204540 3.375758 7.307359 4.117127 40 H 4.626089 8.524117 2.163803 9.959940 5.920998 41 H 5.528889 9.387548 2.146254 9.745195 5.216016 42 H 1.080780 6.910112 4.801625 8.229442 3.148696 43 H 7.575064 1.081149 9.802910 2.946121 8.440428 44 H 3.133947 8.478226 5.777508 8.570708 1.081153 45 H 9.127113 2.741348 11.320248 2.164144 9.570440 46 H 7.298255 4.026474 8.742692 2.147550 6.978025 47 H 10.871464 5.079608 13.145593 3.409910 10.937022 48 H 9.411607 5.892242 11.021970 3.410703 8.778559 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811240 6.131958 8.076763 7.510304 8.385450 33 H 5.716854 4.881167 6.806507 6.119026 6.982095 34 H 7.005532 6.401295 8.222843 7.712989 8.537692 35 H 6.182638 4.658035 7.120296 5.838369 6.975631 36 H 7.659277 6.337894 8.712958 7.571463 8.677671 37 H 6.512122 5.578449 7.609184 6.822856 7.747775 38 H 6.868399 5.147578 7.712165 6.221534 7.433782 39 H 8.701829 6.876631 9.572255 7.940956 9.237190 40 H 11.144830 10.183106 12.369357 11.506584 12.538436 41 H 11.132189 9.361908 12.046643 10.424369 11.727795 42 H 9.263505 8.506321 10.389203 9.717917 10.598523 43 H 2.930089 4.310248 4.261863 5.311688 5.293933 44 H 9.745313 8.179812 10.467790 9.021961 10.139107 45 H 1.085408 3.406571 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295787 3.306839 0.000000 34 H 9.899871 2.580929 1.778833 0.000000 35 H 8.215286 3.061753 4.278845 4.722917 0.000000 36 H 9.952634 2.503039 4.740267 4.524234 1.775893 37 H 9.054265 2.485514 4.903848 4.855913 1.774415 38 H 8.597633 4.033055 2.560413 3.472967 3.480697 39 H 10.376848 4.299991 4.507260 4.624587 3.483934 40 H 13.887846 4.520673 6.126478 4.665778 6.465090 41 H 12.858142 5.798301 6.571790 6.165767 5.526657 42 H 11.880074 4.722931 3.644496 2.545669 6.708013 43 H 6.628311 5.173742 4.587991 5.247684 5.931137 44 H 11.127796 6.856602 4.778548 5.183768 7.046715 45 H 4.583595 6.844424 5.935901 7.032752 6.641472 46 H 4.599186 5.558217 4.377790 5.886587 3.815858 47 H 2.672600 8.958692 7.704849 9.070992 8.136031 48 H 2.673289 8.038519 6.602121 8.237536 6.064610 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977291 4.818358 0.000000 39 H 3.115736 4.659060 2.402310 0.000000 40 H 4.978530 6.192726 6.007489 4.954014 0.000000 41 H 4.495364 6.265505 4.738742 2.502602 4.302423 42 H 6.196410 7.013963 4.498289 5.230503 4.220454 43 H 6.849893 5.676920 6.556537 8.259588 9.368179 44 H 7.089127 8.242360 3.652970 4.475312 6.711776 45 H 7.968171 6.712061 7.407113 9.221827 11.202933 46 H 5.510540 4.979333 4.222142 5.847605 9.407387 47 H 9.698079 8.517410 8.749437 10.635281 13.285135 48 H 7.819013 7.243619 6.302761 7.904247 11.831335 41 42 43 44 45 41 H 0.000000 42 H 5.995965 0.000000 43 H 10.430399 7.574256 0.000000 44 H 5.422338 4.165623 9.274274 0.000000 45 H 11.588947 9.326877 2.285493 10.236655 0.000000 46 H 8.331786 7.907986 4.774916 7.380469 4.298010 47 H 13.104222 11.229850 4.720159 11.421553 2.460728 48 H 10.349788 10.106349 6.331257 8.969563 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0576510354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0033542835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000001 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3422 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000001301 -0.000003021 -0.000001358 2 9 0.000000566 -0.000000835 0.000000722 3 9 -0.000000495 0.000000919 0.000001978 4 8 -0.000000564 0.000000729 0.000000384 5 7 0.000000169 -0.000000496 0.000001313 6 7 0.000000367 -0.000001020 -0.000001189 7 7 0.000001123 0.000001562 0.000003285 8 7 0.000001676 0.000001338 0.000004388 9 7 -0.000000431 0.000000751 -0.000002519 10 6 0.000000025 0.000000055 0.000000384 11 6 0.000000020 -0.000000112 -0.000000472 12 6 0.000000220 -0.000000288 0.000000887 13 6 -0.000000088 0.000000284 0.000000805 14 6 -0.000000283 0.000000494 -0.000000933 15 6 -0.000000069 0.000000855 -0.000000627 16 6 0.000000131 -0.000000240 0.000000986 17 6 -0.000000628 0.000000990 0.000001098 18 6 0.000000519 -0.000001142 -0.000001460 19 6 0.000000105 0.000000041 0.000001397 20 6 -0.000000728 0.000001175 0.000001503 21 6 -0.000000114 -0.000001195 0.000001944 22 6 0.000000612 -0.000000023 -0.000001310 23 6 -0.000000458 0.000000739 0.000001486 24 6 0.000000129 -0.000000588 -0.000001690 25 6 -0.000001742 -0.000001859 0.000001307 26 6 0.000000357 -0.000000732 -0.000002068 27 6 -0.000000334 0.000000277 -0.000001336 28 6 0.000000323 -0.000000545 -0.000002312 29 6 -0.000000489 0.000000680 -0.000001573 30 6 -0.000000164 0.000000177 -0.000002079 31 6 -0.000000547 0.000000411 -0.000002211 32 1 0.000000341 -0.000000615 -0.000000558 33 1 0.000000400 -0.000000613 0.000000684 34 1 0.000000698 -0.000000996 0.000000835 35 1 -0.000000600 0.000000864 -0.000001050 36 1 -0.000000534 0.000000757 -0.000000729 37 1 -0.000000278 0.000000297 -0.000001656 38 1 -0.000000402 0.000000606 0.000000942 39 1 -0.000000834 0.000001363 0.000000992 40 1 0.000000283 -0.000000357 0.000001431 41 1 -0.000001085 0.000001739 0.000001695 42 1 0.000000771 -0.000001138 0.000002421 43 1 0.000001049 -0.000001642 -0.000001664 44 1 -0.000000202 0.000000677 0.000003353 45 1 0.000000751 -0.000001286 -0.000002307 46 1 -0.000000470 0.000000646 -0.000001016 47 1 0.000000408 -0.000000818 -0.000002692 48 1 -0.000000805 0.000001137 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004388 RMS 0.000001200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001449 RMS 0.000000203 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 153 165 171 172 DE= 5.46D-12 DEPred=-1.26D-10 R=-4.33D-02 Trust test=-4.33D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.05405795D-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= 2.21950782D-03 Quartic linear search produced a step of -0.48620. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 -0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 -0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 0.00000 2.45092 R11 2.59946 0.00000 -0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 -0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 0.00000 1.85764 A18 1.92553 -0.00000 -0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 -0.00000 0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 0.00000 1.91780 A22 1.90216 -0.00000 -0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 -0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 -0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 -0.00000 0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 -0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 0.00000 0.00000 -0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 -0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 0.00000 0.00000 2.15555 A42 2.13204 0.00000 0.00000 -0.00000 0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20714 -0.00000 -0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 -0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 -0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 -0.00000 0.00000 -0.00000 1.92721 A55 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 -0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 -0.00000 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0.00000 0.00000 -0.88364 D46 -2.96455 0.00000 -0.00000 0.00001 0.00000 -2.96455 D47 1.20887 0.00000 -0.00000 0.00001 0.00000 1.20887 D48 -3.05210 -0.00000 -0.00000 0.00000 0.00000 -3.05210 D49 0.07975 -0.00000 -0.00000 0.00000 0.00000 0.07976 D50 1.16110 0.00000 -0.00000 0.00000 0.00000 1.16110 D51 -1.99023 0.00000 -0.00000 0.00001 0.00001 -1.99023 D52 -0.95029 -0.00000 -0.00000 0.00000 0.00000 -0.95028 D53 2.18157 -0.00000 -0.00000 0.00000 0.00000 2.18157 D54 1.11608 0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98203 0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 -0.00000 -0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04021 -0.00000 0.00000 -0.00000 -0.00000 1.04021 D60 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06396 0.00000 0.00000 -0.00000 -0.00000 1.06396 D62 -1.02922 0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88205 0.00000 0.00002 -0.00001 0.00000 1.88206 D64 -1.24614 -0.00000 0.00000 -0.00001 -0.00001 -1.24615 D65 -2.23632 0.00000 0.00002 -0.00001 0.00000 -2.23632 D66 0.91867 -0.00000 0.00000 -0.00002 -0.00001 0.91866 D67 -0.15213 0.00000 0.00002 -0.00001 0.00000 -0.15212 D68 3.00287 -0.00000 0.00000 -0.00001 -0.00001 3.00286 D69 -0.00574 0.00000 -0.00000 0.00000 0.00000 -0.00574 D70 3.12762 -0.00000 -0.00000 0.00000 0.00000 3.12762 D71 -3.13797 0.00000 -0.00000 0.00000 0.00000 -3.13797 D72 -0.00460 -0.00000 -0.00000 0.00000 -0.00000 -0.00460 D73 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D74 0.01843 -0.00000 0.00000 -0.00000 -0.00000 0.01843 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D77 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D79 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13605 D81 0.00094 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 -0.00000 0.00000 0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000001 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=-7.532654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645120 2.625602 2 9 0 -3.560388 -0.997031 1.758460 3 9 0 -6.956530 -0.901360 -1.468962 4 8 0 -0.770050 0.266354 -1.211771 5 7 0 -2.127431 1.985370 0.758461 6 7 0 1.553469 -1.072883 0.258502 7 7 0 -1.847170 2.694299 -0.356542 8 7 0 -3.715162 3.485881 0.629608 9 7 0 8.604814 0.948055 -1.738076 10 6 0 -1.495740 -0.219733 -0.106947 11 6 0 -0.874988 -1.587777 0.300826 12 6 0 -1.371158 0.792305 1.060054 13 6 0 -2.971507 -0.418691 -0.465824 14 6 0 -0.802822 -2.540042 -0.894131 15 6 0 0.486438 -1.413589 0.912336 16 6 0 -3.933702 -0.792079 0.472925 17 6 0 -3.419113 -0.217990 -1.772635 18 6 0 2.652046 -0.969270 1.079839 19 6 0 -5.274919 -0.960555 0.167999 20 6 0 -4.754753 -0.376484 -2.130788 21 6 0 -3.248301 2.459355 1.322264 22 6 0 2.407038 -1.242418 2.403198 23 6 0 -5.662743 -0.745293 -1.148052 24 6 0 3.938461 -0.572862 0.494674 25 6 0 -2.827877 3.582710 -0.387795 26 6 0 5.135989 -0.650083 1.222214 27 6 0 3.975516 -0.100910 -0.826468 28 6 0 6.337637 -0.258569 0.653772 29 6 0 5.172026 0.291788 -1.406266 30 6 0 6.360807 0.216213 -0.666408 31 6 0 7.597650 0.619439 -1.257433 32 1 0 -1.535682 -2.012692 1.063682 33 1 0 -0.318993 1.059890 1.182477 34 1 0 -1.749384 0.384422 1.996093 35 1 0 -0.130766 -2.138323 -1.653810 36 1 0 -1.793450 -2.675373 -1.336237 37 1 0 -0.427941 -3.516425 -0.576280 38 1 0 -0.979135 1.217341 -1.286356 39 1 0 -2.686990 0.064224 -2.521120 40 1 0 -5.989052 -1.246867 0.931368 41 1 0 -5.092919 -0.218753 -3.149168 42 1 0 -3.672790 2.036688 2.221846 43 1 0 3.089898 -1.218566 3.241062 44 1 0 -2.894454 4.325755 -1.170319 45 1 0 5.135240 -1.030681 2.238705 46 1 0 3.048596 -0.045215 -1.387265 47 1 0 7.260726 -0.322511 1.220873 48 1 0 5.194304 0.658878 -2.427409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450897 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550888 4.266661 6.300971 0.000000 5 N 4.998574 3.456599 6.051019 2.946068 0.000000 6 N 2.562269 5.329836 8.685254 3.058431 4.811641 7 N 5.874066 4.586312 6.346006 2.790434 1.350688 8 N 7.092957 4.625447 5.844514 4.736002 2.188384 9 N 9.346486 12.806297 15.673168 9.414340 11.067511 10 C 3.817421 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594495 2.912425 6.360881 2.408141 1.444407 13 C 4.996166 2.372487 4.137592 2.423248 2.826809 14 C 3.952465 4.125687 6.394046 2.824505 4.996499 15 C 1.749860 4.155267 7.831394 2.985431 4.290560 16 C 5.230962 1.354241 3.594490 3.737267 3.325412 17 C 6.230557 3.618770 3.615595 2.750762 3.595788 18 C 2.537308 6.249450 9.941113 4.299882 5.628195 19 C 6.549096 2.338913 2.347543 4.868563 4.351299 20 C 7.389888 4.115561 2.358248 4.139528 4.563874 21 C 5.881040 3.497752 5.730298 4.168012 1.341226 22 C 1.713114 6.007168 10.138360 5.043638 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976588 7.616417 11.075406 5.078023 6.588564 25 C 7.018620 5.110480 6.190443 3.988960 2.087109 26 C 4.704941 8.719800 12.390908 6.453328 7.740669 27 C 4.966004 8.017152 10.980125 4.775326 6.641575 28 C 6.079132 9.986819 13.477910 7.367158 8.758059 29 C 6.285011 9.377185 12.187264 5.945313 7.799765 30 C 6.760639 10.285040 13.388224 7.151857 8.786942 31 C 8.185521 11.670921 14.634949 8.375271 10.025307 32 H 2.798285 2.369329 6.085633 3.310276 4.053126 33 H 3.249173 3.881922 7.411715 2.562338 2.075271 34 H 3.285807 2.290113 6.385469 3.356103 2.058564 35 H 4.398236 4.970759 6.939402 2.527164 5.177893 36 H 4.823030 3.939042 5.460964 3.117145 5.120726 37 H 3.893271 4.648718 7.089282 3.851013 5.910969 38 H 5.148858 4.564780 6.344407 0.976553 2.467738 39 H 6.424222 4.494874 4.502040 2.330216 3.841818 40 H 6.966794 2.577773 2.610933 5.841307 5.038787 41 H 8.342797 5.199921 2.600402 4.761935 5.377903 42 H 5.774117 3.070962 5.747794 4.832153 2.128911 43 H 2.450277 6.817146 11.100255 6.077163 6.606741 44 H 7.961933 6.111731 6.626641 4.581871 3.128245 45 H 4.438191 8.708944 12.648099 6.961361 8.002129 46 H 4.890287 7.381070 10.042022 3.835353 5.959754 47 H 6.784024 10.855435 14.481044 8.411771 9.678720 48 H 7.108610 9.844194 12.288032 6.099621 8.094266 6 7 8 9 10 6 N 0.000000 7 N 5.112170 0.000000 8 N 6.976999 2.255768 0.000000 9 N 7.602104 10.686533 12.799543 0.000000 10 C 3.187333 2.945739 4.381771 10.297840 0.000000 11 C 2.482803 4.439982 5.823803 10.022685 1.556649 12 C 3.560176 2.418866 3.596525 10.362133 1.549720 13 C 4.629041 3.311613 4.122945 11.725946 1.531752 14 C 3.005533 5.364512 6.864055 10.068897 2.546297 15 C 1.296971 4.891883 6.460509 8.860591 2.528489 16 C 5.498533 4.146861 4.286402 12.850329 2.570504 17 C 5.439019 3.599687 4.424599 12.080384 2.544383 18 C 1.375573 5.977280 7.784112 6.859463 4.378857 19 C 6.829911 5.038110 4.734629 14.139409 3.860907 20 C 6.781397 4.586032 4.859877 13.430810 3.839489 21 C 6.055188 2.199263 1.323437 12.334750 3.505942 22 C 2.314529 6.419672 7.936231 7.769218 4.751672 23 C 7.359309 5.197680 4.985577 14.379804 4.327128 24 C 2.448262 6.698690 8.664268 5.391958 5.478794 25 C 6.425608 1.323645 1.353426 11.809788 4.038816 26 C 3.733893 7.902018 9.787760 4.832195 6.777293 27 C 2.826341 6.475932 8.609980 4.833400 5.519644 28 C 4.869047 8.759637 10.727547 3.509554 7.870324 29 C 4.210432 7.492870 9.660700 3.510672 6.812414 30 C 5.062384 8.579500 10.672185 2.592225 7.888496 31 C 6.457100 9.711914 11.821892 1.163351 9.204215 32 H 3.327824 4.926441 5.930671 10.929114 2.141651 33 H 2.984721 2.715732 4.210114 9.390232 2.164435 34 H 4.006469 3.298482 3.917985 11.021393 2.202752 35 H 2.762019 5.289913 7.049366 9.265160 2.817256 36 H 4.038940 5.458577 6.746745 11.018830 2.762238 37 H 3.254804 6.374605 7.828938 10.142584 3.496949 38 H 3.747772 1.949216 4.037702 9.598366 1.929525 39 H 5.196229 3.508274 4.763609 11.353376 2.707017 40 H 7.574473 5.860604 5.259329 14.997485 4.724718 41 H 7.517727 5.178755 5.468242 13.819569 4.711136 42 H 6.390456 3.226984 2.153410 12.946260 3.905670 43 H 3.358200 7.254510 8.675272 7.739532 5.764972 44 H 7.139386 2.102542 2.149113 11.998515 4.873255 45 H 4.092929 8.328556 10.065691 5.636322 7.080227 46 H 2.449501 5.704020 7.892074 5.655193 4.724474 47 H 5.836266 9.723331 11.632866 3.489454 8.857165 48 H 4.844460 7.616678 9.834423 3.491473 7.135348 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063783 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837528 4.485197 17 C 3.556421 3.638536 1.395847 3.606754 4.887930 18 C 3.664612 4.392005 5.858033 4.277850 2.217055 19 C 4.446397 4.371227 2.449705 4.860303 5.826878 20 C 4.736302 4.795442 2.440053 4.672051 6.148681 21 C 4.801587 2.524179 3.399563 5.990556 5.395926 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065338 2.795507 5.186949 6.519529 24 C 4.923101 5.511387 6.978107 5.317739 3.577391 25 C 5.569731 3.464774 4.004738 6.468795 6.134984 26 C 6.153054 6.667064 8.284594 6.581819 4.722001 27 C 5.197014 5.739662 6.963632 5.365301 4.113420 28 C 7.342570 7.790695 9.377595 7.654234 5.969712 29 C 6.558453 7.010457 8.228386 6.631769 5.498996 30 C 7.519751 7.943289 9.356036 7.678957 6.297372 31 C 8.893007 9.264996 10.649480 8.982330 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615299 34 H 2.743733 1.088849 2.863496 4.219226 3.066965 35 H 2.162769 4.182369 3.526791 1.090940 2.737021 36 H 2.169427 4.236193 2.690362 1.093214 3.441812 37 H 2.165375 4.704509 4.009723 1.093110 2.733860 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738427 3.884112 2.130352 3.602691 4.903386 40 H 5.164054 5.049726 3.426894 5.648162 6.477664 41 H 5.618507 5.708878 3.426470 5.373872 7.003761 42 H 4.965356 2.862824 3.707325 6.236384 5.560432 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419686 4.447501 4.797084 7.182644 6.979108 45 H 6.339446 6.858987 8.567867 6.881382 4.849457 46 H 4.541328 5.121038 6.101653 4.615275 3.704762 47 H 8.284759 8.705062 10.370766 8.626210 6.868524 48 H 7.023320 7.435421 8.466961 6.967751 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616027 6.749815 0.000000 19 C 1.385723 2.785943 7.979242 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429720 4.095822 6.828494 4.139480 4.715396 22 C 6.643323 7.240930 1.373288 8.005500 8.520454 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875245 7.707174 1.467795 9.227318 9.083149 25 C 4.593742 4.088112 7.273515 5.190200 4.735620 26 C 9.101697 9.074448 2.508411 10.468752 10.447213 27 C 8.044990 7.455835 2.477827 9.343366 8.831466 28 C 10.286775 10.054018 3.777594 11.643892 11.437168 29 C 9.360577 8.614045 3.757830 10.638860 9.975594 30 C 10.406327 9.851858 4.267278 11.724808 11.227260 31 C 11.745578 11.060551 5.696125 13.047270 12.423223 32 H 2.754885 3.848761 4.315792 3.986368 4.821228 33 H 4.123029 4.469498 3.599318 5.447253 5.719866 34 H 2.911261 4.165838 4.695166 4.192886 5.161625 35 H 4.560449 3.809859 4.072292 5.582870 4.971202 36 H 3.376469 2.978582 5.339537 4.162205 3.832169 37 H 4.562154 4.610645 4.326321 5.529884 5.567498 38 H 3.982751 2.872305 4.854443 5.031117 4.184332 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646831 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335974 4.593888 7.095316 3.970966 5.093081 43 H 7.561444 8.276807 2.219177 8.915181 9.544864 44 H 5.474715 4.613423 7.991505 5.950023 5.147257 45 H 9.242327 9.483052 2.740984 10.614337 10.832009 46 H 7.264337 6.481483 2.664157 8.516900 7.845688 47 H 11.229209 11.091933 4.655977 12.595953 12.474305 48 H 9.686986 8.682660 4.627605 10.907031 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845028 0.000000 23 C 4.711875 8.830622 0.000000 24 C 7.844030 2.536932 9.742249 0.000000 25 C 2.088776 7.646949 5.229347 7.989422 0.000000 26 C 8.942871 3.031956 11.056214 1.403336 9.161432 27 C 7.959620 3.767480 9.665127 1.403399 7.749041 28 C 9.986201 4.413396 12.144654 2.424900 9.992344 29 C 9.112911 4.950855 10.887353 2.425464 8.710103 30 C 10.065857 5.213672 12.071547 2.799734 9.789935 31 C 11.299327 6.618851 13.330885 4.228608 10.873309 32 H 4.795742 4.234698 4.850846 5.688860 5.923266 33 H 3.249445 3.771210 6.102927 4.611384 3.889071 34 H 2.646913 4.481984 5.145512 5.960053 4.132204 35 H 6.301960 4.868513 5.727050 4.860583 6.450382 36 H 5.962354 5.803520 4.328054 6.373978 6.413516 37 H 6.875235 4.699522 5.950567 5.373730 7.496195 38 H 3.673775 5.579372 5.080084 5.528078 3.133725 39 H 4.563259 7.204536 3.375758 7.307359 4.117119 40 H 4.626079 8.524121 2.163803 9.959945 5.920983 41 H 5.528886 9.387545 2.146254 9.745194 5.216006 42 H 1.080780 6.910118 4.801619 8.229460 3.148697 43 H 7.575069 1.081149 9.802910 2.946123 8.440433 44 H 3.133947 8.478230 5.777494 8.570728 1.081153 45 H 9.127102 2.741346 11.320248 2.164144 9.570429 46 H 7.298310 4.026475 8.742698 2.147549 6.978087 47 H 10.871464 5.079607 13.145593 3.409910 10.937023 48 H 9.411660 5.892244 11.021975 3.410703 8.778621 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510301 8.385450 33 H 5.716854 4.881201 6.806511 6.119057 6.982112 34 H 7.005530 6.401318 8.222845 7.713011 8.537705 35 H 6.182644 4.658014 7.120299 5.838350 6.975624 36 H 7.659283 6.337878 8.712960 7.571447 8.677664 37 H 6.512129 5.578420 7.609186 6.822829 7.747762 38 H 6.868401 5.147606 7.712170 6.221560 7.433797 39 H 8.701827 6.876634 9.572253 7.940958 9.237190 40 H 11.144833 10.183115 12.369360 11.506592 12.538442 41 H 11.132187 9.361908 12.046641 10.424368 11.727793 42 H 9.263509 8.506358 10.389211 9.717955 10.598547 43 H 2.930087 4.310252 4.261863 5.311693 5.293936 44 H 9.745317 8.179858 10.467800 9.022010 10.139138 45 H 1.085407 3.406570 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295806 3.306842 0.000000 34 H 9.899884 2.580934 1.778833 0.000000 35 H 8.215278 3.061753 4.278846 4.722919 0.000000 36 H 9.952626 2.503038 4.740267 4.524236 1.775893 37 H 9.054251 2.485513 4.903851 4.855917 1.774415 38 H 8.597648 4.033056 2.560413 3.472968 3.480695 39 H 10.376849 4.299988 4.507260 4.624592 3.483923 40 H 13.887852 4.520675 6.126480 4.665783 6.465088 41 H 12.858140 5.798297 6.571791 6.165773 5.526645 42 H 11.880101 4.722929 3.644500 2.545670 6.708008 43 H 6.628314 5.173743 4.587992 5.247682 5.931138 44 H 11.127830 6.856598 4.778548 5.183768 7.046704 45 H 4.583595 6.844430 5.935888 7.032739 6.641488 46 H 4.599186 5.558211 4.377840 5.886621 3.815821 47 H 2.672599 8.958695 7.704846 9.070987 8.136039 48 H 2.673289 8.038514 6.602161 8.237566 6.064582 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818357 0.000000 39 H 3.115726 4.659050 2.402309 0.000000 40 H 4.978528 6.192726 6.007487 4.954014 0.000000 41 H 4.495352 6.265493 4.738739 2.502601 4.302423 42 H 6.196402 7.013959 4.498288 5.230502 4.220443 43 H 6.849894 5.676923 6.556538 8.259584 9.368182 44 H 7.089113 8.242351 3.652964 4.475305 6.711761 45 H 7.968185 6.712083 7.407107 9.221824 11.202935 46 H 5.510513 4.979288 4.222184 5.847610 9.407397 47 H 9.698087 8.517420 8.749437 10.635277 13.285137 48 H 7.818990 7.243582 6.302795 7.904251 11.831344 41 42 43 44 45 41 H 0.000000 42 H 5.995963 0.000000 43 H 10.430396 7.574261 0.000000 44 H 5.422328 4.165623 9.274279 0.000000 45 H 11.588944 9.326866 2.285486 10.236642 0.000000 46 H 8.331787 7.908035 4.774921 7.380534 4.298010 47 H 13.104219 11.229850 4.720157 11.421552 2.460727 48 H 10.349788 10.106398 6.331262 8.969630 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865568 0.0629282 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570017983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027050529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2405 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1384 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000853 -0.000001474 -0.000001138 2 9 0.000000566 -0.000000843 0.000000652 3 9 -0.000000683 0.000000898 0.000001918 4 8 -0.000000400 0.000000655 0.000000274 5 7 -0.000000012 -0.000000398 0.000001736 6 7 0.000000076 -0.000000204 -0.000001028 7 7 -0.000000089 -0.000000069 0.000001767 8 7 0.000000061 -0.000000534 0.000002814 9 7 -0.000000651 0.000000652 -0.000002426 10 6 -0.000000068 -0.000000002 0.000000585 11 6 0.000000104 -0.000000037 -0.000000550 12 6 0.000000546 -0.000000488 0.000000848 13 6 -0.000000210 0.000000333 0.000000749 14 6 -0.000000363 0.000000382 -0.000001016 15 6 0.000000324 -0.000000430 -0.000000838 16 6 0.000000242 -0.000000188 0.000001103 17 6 -0.000000574 0.000001012 0.000001156 18 6 0.000000313 -0.000000692 -0.000001427 19 6 -0.000000041 0.000000031 0.000001293 20 6 -0.000000807 0.000001176 0.000001469 21 6 0.000000922 -0.000000513 0.000002686 22 6 0.000000811 -0.000001264 -0.000001383 23 6 -0.000000161 0.000000760 0.000001649 24 6 0.000000199 -0.000000369 -0.000001650 25 6 0.000000167 0.000000616 0.000003313 26 6 0.000000456 -0.000000820 -0.000002128 27 6 -0.000000354 0.000000408 -0.000001366 28 6 0.000000148 -0.000000550 -0.000002198 29 6 -0.000000492 0.000000582 -0.000001607 30 6 -0.000000265 0.000000161 -0.000002065 31 6 -0.000000178 0.000000575 -0.000002393 32 1 0.000000321 -0.000000515 -0.000000463 33 1 0.000000443 -0.000000613 0.000000738 34 1 0.000000628 -0.000001057 0.000000778 35 1 -0.000000611 0.000000851 -0.000001026 36 1 -0.000000509 0.000000720 -0.000000758 37 1 -0.000000275 0.000000292 -0.000001672 38 1 -0.000000376 0.000000711 0.000001047 39 1 -0.000000841 0.000001360 0.000001009 40 1 0.000000332 -0.000000364 0.000001466 41 1 -0.000001090 0.000001750 0.000001667 42 1 0.000000781 -0.000001036 0.000002318 43 1 0.000001130 -0.000001741 -0.000001702 44 1 -0.000000299 0.000000647 0.000003258 45 1 0.000000745 -0.000001333 -0.000002285 46 1 -0.000000458 0.000000641 -0.000001064 47 1 0.000000453 -0.000000829 -0.000002652 48 1 -0.000000816 0.000001151 -0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000048 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= -1.15D-10 DEPred=-7.53D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.54743897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950780D-03 Quartic linear search produced a step of -0.07776. Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 -0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 -0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 -0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 -0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 -0.00000 -0.00000 -0.00000 1.88288 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 -0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 -0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 -0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 -0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 -0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 -0.00000 -0.00000 -0.00000 2.20714 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 -0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 -0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 -0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 -0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 -0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 -0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 -0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 -0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 -0.00000 0.00000 0.00000 0.00520 D2 -3.12439 -0.00000 -0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00001 -0.76544 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00493 0.00000 0.00000 0.00000 0.00001 3.00494 D9 0.01391 0.00000 0.00000 -0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 0.00000 0.00000 0.00000 1.06478 D12 3.13353 0.00000 0.00000 0.00000 0.00000 3.13354 D13 1.94245 0.00000 0.00000 0.00001 0.00001 1.94245 D14 -2.26216 0.00000 0.00000 0.00001 0.00001 -2.26215 D15 -0.19340 0.00000 0.00000 0.00001 0.00001 -0.19339 D16 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125 D17 3.12798 -0.00000 -0.00000 0.00000 -0.00000 3.12798 D18 -2.99233 0.00000 -0.00000 -0.00000 -0.00000 -2.99233 D19 0.15690 -0.00000 -0.00000 -0.00000 -0.00001 0.15689 D20 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D22 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D23 -3.12716 0.00000 -0.00000 0.00000 0.00000 -3.12716 D24 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D25 3.13185 0.00000 0.00000 0.00000 0.00000 3.13185 D26 0.01820 -0.00000 -0.00000 -0.00000 -0.00000 0.01820 D27 -3.13142 -0.00000 -0.00000 -0.00000 -0.00000 -3.13143 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D30 -0.92908 0.00000 0.00000 0.00000 0.00000 -0.92907 D31 1.22729 0.00000 0.00000 0.00000 0.00000 1.22730 D32 -3.00568 0.00000 -0.00000 0.00000 0.00000 -3.00568 D33 -2.99936 0.00000 0.00000 0.00000 0.00000 -2.99935 D34 -0.84299 0.00000 0.00000 0.00000 0.00000 -0.84299 D35 1.20722 0.00000 -0.00000 0.00000 0.00000 1.20722 D36 1.17626 0.00000 0.00000 0.00000 0.00000 1.17626 D37 -2.95056 0.00000 0.00000 0.00000 0.00000 -2.95056 D38 -0.90035 0.00000 0.00000 0.00000 0.00000 -0.90035 D39 1.23967 -0.00000 -0.00000 -0.00000 -0.00000 1.23966 D40 -0.84124 -0.00000 -0.00000 -0.00000 -0.00000 -0.84124 D41 -2.95100 -0.00000 -0.00000 -0.00000 -0.00000 -2.95101 D42 -2.98657 -0.00000 -0.00000 -0.00000 -0.00000 -2.98657 D43 1.21571 -0.00000 -0.00000 -0.00000 -0.00000 1.21571 D44 -0.89405 -0.00000 -0.00000 -0.00000 -0.00000 -0.89406 D45 -0.88364 0.00000 -0.00000 -0.00000 -0.00000 -0.88364 D46 -2.96455 0.00000 -0.00000 -0.00000 -0.00000 -2.96455 D47 1.20887 -0.00000 -0.00000 -0.00000 -0.00000 1.20887 D48 -3.05210 0.00000 -0.00000 -0.00000 -0.00000 -3.05210 D49 0.07976 0.00000 -0.00000 -0.00000 -0.00000 0.07976 D50 1.16110 -0.00000 -0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 -0.00000 -0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95028 -0.00000 -0.00000 -0.00000 -0.00000 -0.95028 D53 2.18157 -0.00000 -0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 -0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04021 -0.00000 0.00000 0.00000 0.00000 1.04021 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 0.00000 0.00000 0.00000 0.00000 1.06396 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88206 0.00000 -0.00000 0.00002 0.00002 1.88207 D64 -1.24615 0.00000 0.00000 0.00001 0.00001 -1.24613 D65 -2.23632 0.00000 -0.00000 0.00002 0.00002 -2.23631 D66 0.91866 0.00000 0.00000 0.00001 0.00001 0.91867 D67 -0.15212 0.00000 -0.00000 0.00002 0.00002 -0.15211 D68 3.00286 0.00000 0.00000 0.00001 0.00001 3.00287 D69 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D70 3.12762 -0.00000 -0.00000 -0.00000 -0.00000 3.12762 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D74 0.01843 0.00000 0.00000 0.00000 0.00000 0.01843 D75 0.00252 -0.00000 -0.00000 0.00000 0.00000 0.00252 D76 -3.13231 0.00000 -0.00000 0.00000 0.00000 -3.13231 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D78 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13605 -0.00000 -0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D83 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 -0.00000 0.00000 0.00000 0.00323 D86 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12985 -0.00000 -0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96350 0.00000 0.00000 0.00001 0.00001 -2.96349 D90 0.18043 0.00000 0.00000 0.00001 0.00001 0.18044 D91 0.19362 0.00000 0.00000 0.00001 0.00001 0.19364 D92 -2.94563 0.00000 0.00000 0.00001 0.00002 -2.94561 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02389 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12422 -0.00000 -0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 -0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.699768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645146 2.625599 2 9 0 -3.560382 -0.997024 1.758465 3 9 0 -6.956538 -0.901350 -1.468942 4 8 0 -0.770052 0.266336 -1.211784 5 7 0 -2.127416 1.985369 0.758444 6 7 0 1.553464 -1.072886 0.258503 7 7 0 -1.847155 2.694290 -0.356565 8 7 0 -3.715135 3.485893 0.629591 9 7 0 8.604802 0.948095 -1.738061 10 6 0 -1.495739 -0.219742 -0.106953 11 6 0 -0.874991 -1.587785 0.300826 12 6 0 -1.371149 0.792301 1.060042 13 6 0 -2.971508 -0.418696 -0.465823 14 6 0 -0.802828 -2.540057 -0.894126 15 6 0 0.486435 -1.413598 0.912335 16 6 0 -3.933701 -0.792075 0.472931 17 6 0 -3.419120 -0.217998 -1.772634 18 6 0 2.652042 -0.969278 1.079839 19 6 0 -5.274920 -0.960546 0.168012 20 6 0 -4.754762 -0.376487 -2.130780 21 6 0 -3.248279 2.459368 1.322251 22 6 0 2.407037 -1.242438 2.403197 23 6 0 -5.662749 -0.745288 -1.148039 24 6 0 3.938456 -0.572862 0.494677 25 6 0 -2.827852 3.582711 -0.387816 26 6 0 5.135987 -0.650102 1.222209 27 6 0 3.975506 -0.100881 -0.826455 28 6 0 6.337634 -0.258578 0.653771 29 6 0 5.172014 0.291828 -1.406249 30 6 0 6.360798 0.216234 -0.666399 31 6 0 7.597640 0.619471 -1.257420 32 1 0 -1.535686 -2.012695 1.063684 33 1 0 -0.318982 1.059881 1.182461 34 1 0 -1.749376 0.384425 1.996083 35 1 0 -0.130770 -2.138345 -1.653806 36 1 0 -1.793457 -2.675387 -1.336233 37 1 0 -0.427952 -3.516440 -0.576270 38 1 0 -0.979129 1.217324 -1.286371 39 1 0 -2.686998 0.064209 -2.521123 40 1 0 -5.989051 -1.246852 0.931385 41 1 0 -5.092931 -0.218759 -3.149159 42 1 0 -3.672767 2.036709 2.221837 43 1 0 3.089899 -1.218591 3.241059 44 1 0 -2.894427 4.325752 -1.170343 45 1 0 5.135241 -1.030724 2.238692 46 1 0 3.048583 -0.045170 -1.387247 47 1 0 7.260725 -0.322536 1.220866 48 1 0 5.194288 0.658941 -2.427384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550900 4.266662 6.300971 0.000000 5 N 4.998588 3.456603 6.051018 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058429 4.811626 7 N 5.874081 4.586316 6.346008 2.790432 1.350688 8 N 7.092971 4.625457 5.844522 4.736002 2.188384 9 N 9.346486 12.806283 15.673168 9.414332 11.067474 10 C 3.817429 2.889067 5.669209 1.408383 2.451620 11 C 2.840908 3.112079 6.370909 2.395154 3.813845 12 C 3.594508 2.912426 6.360880 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125688 6.394054 2.824504 4.996500 15 C 1.749860 4.155262 7.831394 2.985435 4.290557 16 C 5.230962 1.354241 3.594490 3.737268 3.325414 17 C 6.230562 3.618770 3.615596 2.750762 3.595787 18 C 2.537307 6.249442 9.941113 4.299885 5.628184 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881053 3.497762 5.730303 4.168013 1.341226 22 C 1.713114 6.007162 10.138360 5.043647 5.803896 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616407 11.075405 5.078022 6.588545 25 C 7.018634 5.110489 6.190451 3.988961 2.087109 26 C 4.704941 8.719792 12.390908 6.453331 7.740660 27 C 4.966003 8.017138 10.980124 4.775316 6.641536 28 C 6.079132 9.986810 13.477911 7.367159 8.758043 29 C 6.285010 9.377170 12.187264 5.945303 7.799722 30 C 6.760639 10.285027 13.388224 7.151852 8.786911 31 C 8.185521 11.670907 14.634949 8.375264 10.025273 32 H 2.798283 2.369325 6.085632 3.310276 4.053127 33 H 3.249189 3.881921 7.411715 2.562340 2.075271 34 H 3.285819 2.290111 6.385464 3.356103 2.058564 35 H 4.398229 4.970760 6.939413 2.527164 5.177892 36 H 4.823024 3.939046 5.460973 3.117142 5.120727 37 H 3.893258 4.648717 7.089288 3.851014 5.910969 38 H 5.148869 4.564782 6.344410 0.976553 2.467736 39 H 6.424228 4.494874 4.502041 2.330215 3.841816 40 H 6.966790 2.577772 2.610933 5.841307 5.038789 41 H 8.342801 5.199921 2.600402 4.761935 5.377902 42 H 5.774130 3.070974 5.747799 4.832156 2.128911 43 H 2.450278 6.817141 11.100255 6.077174 6.606747 44 H 7.961947 6.111739 6.626651 4.581871 3.128245 45 H 4.438190 8.708939 12.648099 6.961367 8.002134 46 H 4.890286 7.381054 10.042021 3.835336 5.959702 47 H 6.784024 10.855428 14.481045 8.411774 9.678711 48 H 7.108609 9.844177 12.288031 6.099605 8.094212 6 7 8 9 10 6 N 0.000000 7 N 5.112155 0.000000 8 N 6.976984 2.255768 0.000000 9 N 7.602104 10.686493 12.799493 0.000000 10 C 3.187327 2.945739 4.381774 10.297829 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560162 2.418866 3.596525 10.362106 1.549720 13 C 4.629038 3.311614 4.122951 11.725940 1.531752 14 C 3.005539 5.364511 6.864060 10.068910 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498529 4.146864 4.286411 12.850320 2.570504 17 C 5.439020 3.599687 4.424603 12.080383 2.544383 18 C 1.375573 5.977270 7.784100 6.859463 4.378855 19 C 6.829908 5.038113 4.734639 14.139403 3.860908 20 C 6.781398 4.586032 4.859882 13.430811 3.839489 21 C 6.055173 2.199263 1.323437 12.334706 3.505945 22 C 2.314529 6.419677 7.936232 7.769217 4.751676 23 C 7.359309 5.197681 4.985585 14.379802 4.327128 24 C 2.448262 6.698670 8.664245 5.391958 5.478789 25 C 6.425593 1.323645 1.353426 11.809739 4.038818 26 C 3.733892 7.902010 9.787748 4.832195 6.777291 27 C 2.826342 6.475890 8.609934 4.833400 5.519631 28 C 4.869046 8.759621 10.727525 3.509554 7.870320 29 C 4.210433 7.492823 9.660648 3.510672 6.812401 30 C 5.062384 8.579467 10.672145 2.592225 7.888488 31 C 6.457100 9.711877 11.821846 1.163351 9.204205 32 H 3.327824 4.926441 5.930674 10.929115 2.141651 33 H 2.984703 2.715732 4.210113 9.390201 2.164435 34 H 4.006457 3.298482 3.917985 11.021368 2.202750 35 H 2.762024 5.289912 7.049371 9.265173 2.817257 36 H 4.038944 5.458576 6.746753 11.018841 2.762237 37 H 3.254814 6.374604 7.828943 10.142607 3.496949 38 H 3.747763 1.949214 4.037702 9.598346 1.929526 39 H 5.196231 3.508272 4.763610 11.353377 2.707017 40 H 7.574469 5.860608 5.259339 14.997476 4.724718 41 H 7.517730 5.178755 5.468247 13.819574 4.711136 42 H 6.390443 3.226984 2.153410 12.946218 3.905673 43 H 3.358199 7.254518 8.675276 7.739530 5.764977 44 H 7.139372 2.102542 2.149113 11.998464 4.873257 45 H 4.092927 8.328561 10.065694 5.636323 7.080229 46 H 2.449504 5.703963 7.892016 5.655193 4.724457 47 H 5.836265 9.723322 11.632851 3.489455 8.857163 48 H 4.844462 7.616617 9.834356 3.491473 7.135331 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485195 17 C 3.556422 3.638535 1.395847 3.606759 4.887932 18 C 3.664612 4.391995 5.858032 4.277852 2.217055 19 C 4.446397 4.371227 2.449705 4.860308 5.826877 20 C 4.736304 4.795440 2.440053 4.672058 6.148683 21 C 4.801589 2.524179 3.399568 5.990560 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186955 6.519529 24 C 4.923101 5.511371 6.978104 5.317745 3.577391 25 C 5.569733 3.464774 4.004744 6.468799 6.134981 26 C 6.153053 6.667057 8.284593 6.581819 4.722000 27 C 5.197015 5.739631 6.963624 5.365318 4.113421 28 C 7.342569 7.790683 9.377593 7.654236 5.969711 29 C 6.558455 7.010425 8.228378 6.631786 5.498997 30 C 7.519751 7.943265 9.356031 7.678968 6.297372 31 C 8.893008 9.264970 10.649474 8.982342 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615295 34 H 2.743731 1.088849 2.863493 4.219225 3.066961 35 H 2.162769 4.182368 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728799 39 H 3.738428 3.884110 2.130352 3.602696 4.903389 40 H 5.164054 5.049725 3.426894 5.648166 6.477661 41 H 5.618509 5.708877 3.426470 5.373879 7.003764 42 H 4.965360 2.862825 3.707330 6.236391 5.560430 43 H 4.949912 5.357376 7.149928 5.830897 3.498429 44 H 6.419687 4.447501 4.797090 7.182647 6.979106 45 H 6.339443 6.858991 8.567868 6.881374 4.849455 46 H 4.541331 5.120997 6.101643 4.615301 3.704764 47 H 8.284757 8.705054 10.370765 8.626209 6.868523 48 H 7.023323 7.435381 8.466951 6.967774 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749817 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429727 4.095826 6.828482 4.139488 4.715400 22 C 6.643321 7.240935 1.373288 8.005497 8.520457 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707175 1.467795 9.227313 9.083151 25 C 4.593750 4.088118 7.273504 5.190209 4.735626 26 C 9.101693 9.074450 2.508411 10.468749 10.447216 27 C 8.044980 7.455833 2.477827 9.343359 8.831466 28 C 10.286770 10.054020 3.777594 11.643888 11.437170 29 C 9.360567 8.614043 3.757830 10.638852 9.975594 30 C 10.406319 9.851858 4.267278 11.724803 11.227262 31 C 11.745569 11.060551 5.696125 13.047264 12.423225 32 H 2.754882 3.848760 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599306 5.447252 5.719866 34 H 2.911257 4.165835 4.695157 4.192881 5.161621 35 H 4.560454 3.809868 4.072294 5.582877 4.971212 36 H 3.376475 2.978587 5.339538 4.162213 3.832176 37 H 4.562156 4.610650 4.326326 5.529887 5.567504 38 H 3.982753 2.872308 4.854440 5.031120 4.184335 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335983 4.593891 7.095304 3.970974 5.093084 43 H 7.561442 8.276812 2.219177 8.915178 9.544868 44 H 5.474723 4.613428 7.991495 5.950032 5.147265 45 H 9.242325 9.483055 2.740984 10.614335 10.832011 46 H 7.264325 6.481479 2.664157 8.516892 7.845687 47 H 11.229205 11.091936 4.655977 12.595950 12.474308 48 H 9.686974 8.682656 4.627605 10.907023 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845028 0.000000 23 C 4.711881 8.830622 0.000000 24 C 7.844008 2.536932 9.742248 0.000000 25 C 2.088776 7.646952 5.229355 7.989400 0.000000 26 C 8.942859 3.031957 11.056213 1.403336 9.161421 27 C 7.959577 3.767479 9.665125 1.403399 7.748995 28 C 9.986181 4.413396 12.144653 2.424900 9.992324 29 C 9.112864 4.950853 10.887350 2.425464 8.710051 30 C 10.065821 5.213671 12.071545 2.799734 9.789897 31 C 11.299286 6.618850 13.330883 4.228608 10.873264 32 H 4.795746 4.234697 4.850844 5.688860 5.923269 33 H 3.249443 3.771213 6.102926 4.611364 3.889070 34 H 2.646912 4.481986 5.145507 5.960038 4.132204 35 H 6.301964 4.868510 5.727059 4.860588 6.450385 36 H 5.962361 5.803518 4.328063 6.373983 6.413521 37 H 6.875239 4.699518 5.950573 5.373741 7.496198 38 H 3.673774 5.579378 5.080086 5.528069 3.133725 39 H 4.563260 7.204543 3.375758 7.307362 4.117122 40 H 4.626087 8.524116 2.163803 9.959939 5.920992 41 H 5.528889 9.387550 2.146254 9.745198 5.216011 42 H 1.080780 6.910117 4.801625 8.229439 3.148696 43 H 7.575071 1.081149 9.802910 2.946122 8.440439 44 H 3.133947 8.478234 5.777503 8.570706 1.081153 45 H 9.127103 2.741347 11.320248 2.164144 9.570433 46 H 7.298257 4.026474 8.742694 2.147549 6.978028 47 H 10.871450 5.079608 13.145593 3.409910 10.937010 48 H 9.411601 5.892243 11.021971 3.410703 8.778554 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076765 7.510303 8.385451 33 H 5.716845 4.881162 6.806496 6.119018 6.982084 34 H 7.005523 6.401290 8.222833 7.712981 8.537683 35 H 6.182642 4.658033 7.120301 5.838368 6.975634 36 H 7.659282 6.337892 8.712962 7.571463 8.677674 37 H 6.512130 5.578447 7.609193 6.822858 7.747781 38 H 6.868399 5.147581 7.712163 6.221534 7.433780 39 H 8.701831 6.876634 9.572257 7.940959 9.237192 40 H 11.144827 10.183106 12.369354 11.506583 12.538434 41 H 11.132192 9.361912 12.046646 10.424372 11.727798 42 H 9.263496 8.506318 10.389191 9.717910 10.598513 43 H 2.930088 4.310250 4.261862 5.311690 5.293934 44 H 9.745306 8.179811 10.467780 9.021955 10.139098 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295775 3.306842 0.000000 34 H 9.899860 2.580933 1.778833 0.000000 35 H 8.215290 3.061753 4.278842 4.722917 0.000000 36 H 9.952637 2.503039 4.740266 4.524237 1.775893 37 H 9.054272 2.485513 4.903848 4.855915 1.774415 38 H 8.597630 4.033055 2.560413 3.472967 3.480695 39 H 10.376850 4.299987 4.507260 4.624588 3.483932 40 H 13.887844 4.520672 6.126479 4.665779 6.465094 41 H 12.858145 5.798296 6.571791 6.165769 5.526657 42 H 11.880061 4.722934 3.644498 2.545671 6.708013 43 H 6.628312 5.173742 4.587999 5.247686 5.931135 44 H 11.127783 6.856600 4.778547 5.183768 7.046707 45 H 4.583595 6.844427 5.935892 7.032742 6.641478 46 H 4.599187 5.558214 4.377789 5.886585 3.815851 47 H 2.672600 8.958694 7.704837 9.070980 8.136037 48 H 2.673289 8.038517 6.602112 8.237529 6.064608 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818357 0.000000 39 H 3.115729 4.659055 2.402312 0.000000 40 H 4.978536 6.192728 6.007489 4.954014 0.000000 41 H 4.495359 6.265500 4.738743 2.502602 4.302423 42 H 6.196411 7.013965 4.498288 5.230503 4.220452 43 H 6.849891 5.676917 6.556546 8.259591 9.368176 44 H 7.089118 8.242354 3.652964 4.475307 6.711771 45 H 7.968177 6.712072 7.407112 9.221829 11.202930 46 H 5.510534 4.979327 4.222148 5.847609 9.407387 47 H 9.698086 8.517421 8.749434 10.635282 13.285132 48 H 7.819011 7.243619 6.302760 7.904249 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995965 0.000000 43 H 10.430401 7.574262 0.000000 44 H 5.422334 4.165623 9.274285 0.000000 45 H 11.588949 9.326867 2.285489 10.236646 0.000000 46 H 8.331790 7.907987 4.774918 7.380473 4.298010 47 H 13.104225 11.229837 4.720158 11.421540 2.460728 48 H 10.349792 10.106343 6.331259 8.969558 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571940134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028972995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2283 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000897 -0.000001333 -0.000001078 2 9 0.000000613 -0.000000847 0.000000787 3 9 -0.000000447 0.000000924 0.000001975 4 8 -0.000000448 0.000000595 0.000000469 5 7 0.000000286 -0.000000429 0.000001778 6 7 0.000000066 -0.000000163 -0.000001085 7 7 -0.000000066 0.000000261 0.000002103 8 7 0.000000359 -0.000000245 0.000003236 9 7 -0.000000565 0.000000690 -0.000002456 10 6 -0.000000016 0.000000122 0.000000360 11 6 0.000000057 -0.000000155 -0.000000506 12 6 0.000000454 -0.000000526 0.000000969 13 6 -0.000000126 0.000000259 0.000000873 14 6 -0.000000353 0.000000489 -0.000001011 15 6 0.000000317 -0.000000656 -0.000000909 16 6 0.000000128 -0.000000169 0.000000888 17 6 -0.000000603 0.000001005 0.000001090 18 6 0.000000394 -0.000000646 -0.000001383 19 6 0.000000073 0.000000021 0.000001364 20 6 -0.000000700 0.000001223 0.000001455 21 6 0.000000487 -0.000000553 0.000002401 22 6 0.000000780 -0.000001312 -0.000001468 23 6 -0.000000511 0.000000694 0.000001601 24 6 0.000000170 -0.000000323 -0.000001621 25 6 -0.000000062 0.000000229 0.000002766 26 6 0.000000414 -0.000000835 -0.000002120 27 6 -0.000000251 0.000000385 -0.000001372 28 6 0.000000234 -0.000000480 -0.000002322 29 6 -0.000000469 0.000000585 -0.000001626 30 6 -0.000000228 0.000000185 -0.000002060 31 6 -0.000000441 0.000000444 -0.000002262 32 1 0.000000331 -0.000000522 -0.000000492 33 1 0.000000440 -0.000000634 0.000000720 34 1 0.000000690 -0.000000990 0.000000817 35 1 -0.000000608 0.000000846 -0.000001048 36 1 -0.000000514 0.000000730 -0.000000752 37 1 -0.000000273 0.000000288 -0.000001659 38 1 -0.000000417 0.000000680 0.000000979 39 1 -0.000000866 0.000001375 0.000000974 40 1 0.000000297 -0.000000359 0.000001435 41 1 -0.000001081 0.000001747 0.000001669 42 1 0.000000843 -0.000001115 0.000002334 43 1 0.000001090 -0.000001774 -0.000001671 44 1 -0.000000294 0.000000671 0.000003283 45 1 0.000000774 -0.000001301 -0.000002291 46 1 -0.000000473 0.000000620 -0.000001062 47 1 0.000000423 -0.000000813 -0.000002649 48 1 -0.000000807 0.000001115 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000019 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 6.37D-12 DEPred=-1.70D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.02383027D-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= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 0.00000 -0.00000 -0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 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0.02389 -0.00000 0.00000 0.00000 0.00000 0.02389 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.775516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645129 2.625602 2 9 0 -3.560384 -0.997030 1.758463 3 9 0 -6.956535 -0.901357 -1.468950 4 8 0 -0.770052 0.266340 -1.211780 5 7 0 -2.127423 1.985369 0.758447 6 7 0 1.553466 -1.072885 0.258503 7 7 0 -1.847163 2.694290 -0.356562 8 7 0 -3.715140 3.485894 0.629598 9 7 0 8.604806 0.948079 -1.738067 10 6 0 -1.495740 -0.219740 -0.106951 11 6 0 -0.874990 -1.587783 0.300828 12 6 0 -1.371154 0.792302 1.060045 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802826 -2.540055 -0.894125 15 6 0 0.486436 -1.413594 0.912337 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419117 -0.217997 -1.772635 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960553 0.168006 20 6 0 -4.754759 -0.376488 -2.130784 21 6 0 -3.248284 2.459369 1.322256 22 6 0 2.407037 -1.242423 2.403199 23 6 0 -5.662747 -0.745292 -1.148045 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827860 3.582712 -0.387811 26 6 0 5.135990 -0.650108 1.222207 27 6 0 3.975507 -0.100878 -0.826455 28 6 0 6.337637 -0.258587 0.653767 29 6 0 5.172017 0.291826 -1.406251 30 6 0 6.360801 0.216226 -0.666402 31 6 0 7.597643 0.619459 -1.257425 32 1 0 -1.535684 -2.012694 1.063685 33 1 0 -0.318988 1.059884 1.182468 34 1 0 -1.749383 0.384425 1.996085 35 1 0 -0.130768 -2.138341 -1.653805 36 1 0 -1.793454 -2.675385 -1.336231 37 1 0 -0.427948 -3.516437 -0.576269 38 1 0 -0.979133 1.217327 -1.286368 39 1 0 -2.686995 0.064214 -2.521122 40 1 0 -5.989052 -1.246862 0.931378 41 1 0 -5.092926 -0.218758 -3.149163 42 1 0 -3.672771 2.036710 2.221842 43 1 0 3.089897 -1.218570 3.241062 44 1 0 -2.894436 4.325753 -1.170338 45 1 0 5.135244 -1.030732 2.238688 46 1 0 3.048584 -0.045163 -1.387245 47 1 0 7.260729 -0.322550 1.220860 48 1 0 5.194290 0.658941 -2.427385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550894 4.266661 6.300970 0.000000 5 N 4.998580 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058430 4.811633 7 N 5.874073 4.586317 6.346004 2.790432 1.350688 8 N 7.092962 4.625462 5.844529 4.736006 2.188384 9 N 9.346485 12.806289 15.673168 9.414335 11.067488 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594501 2.912426 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423248 2.826810 14 C 3.952462 4.125685 6.394051 2.824505 4.996500 15 C 1.749860 4.155263 7.831395 2.985433 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249444 9.941113 4.299883 5.628188 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389890 4.115561 2.358248 4.139527 4.563871 21 C 5.881045 3.497767 5.730308 4.168015 1.341226 22 C 1.713114 6.007164 10.138360 5.043642 5.803893 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616410 11.075405 5.078022 6.588552 25 C 7.018626 5.110491 6.190452 3.988963 2.087109 26 C 4.704941 8.719796 12.390908 6.453332 7.740670 27 C 4.966003 8.017141 10.980124 4.775317 6.641543 28 C 6.079132 9.986815 13.477911 7.367160 8.758055 29 C 6.285010 9.377174 12.187263 5.945305 7.799732 30 C 6.760639 10.285032 13.388224 7.151854 8.786923 31 C 8.185520 11.670912 14.634949 8.375267 10.025286 32 H 2.798284 2.369324 6.085634 3.310276 4.053126 33 H 3.249178 3.881922 7.411715 2.562341 2.075271 34 H 3.285814 2.290111 6.385463 3.356103 2.058563 35 H 4.398232 4.970758 6.939410 2.527165 5.177893 36 H 4.823027 3.939042 5.460970 3.117143 5.120727 37 H 3.893265 4.648714 7.089286 3.851014 5.910969 38 H 5.148863 4.564782 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330215 3.841814 40 H 6.966791 2.577772 2.610933 5.841306 5.038790 41 H 8.342800 5.199921 2.600402 4.761934 5.377900 42 H 5.774122 3.070981 5.747807 4.832158 2.128911 43 H 2.450278 6.817142 11.100254 6.077168 6.606741 44 H 7.961939 6.111741 6.626651 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961368 8.002144 46 H 4.890286 7.381056 10.042020 3.835336 5.959706 47 H 6.784024 10.855433 14.481046 8.411775 9.678724 48 H 7.108609 9.844181 12.288030 6.099607 8.094221 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686509 12.799509 0.000000 10 C 3.187330 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362117 1.549720 13 C 4.629039 3.311612 4.122956 11.725942 1.531752 14 C 3.005536 5.364511 6.864063 10.068906 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498530 4.146862 4.286417 12.850324 2.570504 17 C 5.439020 3.599683 4.424608 12.080384 2.544383 18 C 1.375573 5.977273 7.784103 6.859462 4.378856 19 C 6.829909 5.038111 4.734646 14.139405 3.860907 20 C 6.781398 4.586028 4.859887 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334720 3.505947 22 C 2.314529 6.419673 7.936227 7.769217 4.751673 23 C 7.359309 5.197678 4.985591 14.379802 4.327127 24 C 2.448262 6.698678 8.664252 5.391958 5.478791 25 C 6.425599 1.323645 1.353426 11.809756 4.038820 26 C 3.733891 7.902020 9.787758 4.832195 6.777294 27 C 2.826343 6.475897 8.609941 4.833400 5.519634 28 C 4.869046 8.759634 10.727537 3.509554 7.870323 29 C 4.210434 7.492834 9.660658 3.510672 6.812404 30 C 5.062384 8.579480 10.672157 2.592225 7.888491 31 C 6.457100 9.711892 11.821860 1.163351 9.204209 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984711 2.715734 4.210112 9.390214 2.164436 34 H 4.006464 3.298482 3.917984 11.021380 2.202750 35 H 2.762021 5.289913 7.049374 9.265169 2.817257 36 H 4.038943 5.458575 6.746756 11.018838 2.762237 37 H 3.254810 6.374604 7.828946 10.142600 3.496949 38 H 3.747767 1.949214 4.037704 9.598355 1.929526 39 H 5.196231 3.508267 4.763614 11.353377 2.707017 40 H 7.574470 5.860606 5.259346 14.997479 4.724718 41 H 7.517729 5.178750 5.468251 13.819573 4.711136 42 H 6.390449 3.226984 2.153410 12.946231 3.905676 43 H 3.358199 7.254511 8.675268 7.739529 5.764974 44 H 7.139378 2.102542 2.149113 11.998482 4.873259 45 H 4.092926 8.328572 10.065703 5.636323 7.080231 46 H 2.449506 5.703968 7.892020 5.655193 4.724459 47 H 5.836264 9.723336 11.632865 3.489454 8.857166 48 H 4.844463 7.616628 9.834366 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485195 17 C 3.556423 3.638534 1.395847 3.606759 4.887931 18 C 3.664612 4.391999 5.858032 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795440 2.440053 4.672057 6.148683 21 C 4.801591 2.524179 3.399573 5.990563 5.395925 22 C 3.912919 4.496543 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186953 6.519529 24 C 4.923101 5.511378 6.978105 5.317743 3.577391 25 C 5.569734 3.464775 4.004746 6.468801 6.134983 26 C 6.153052 6.667066 8.284595 6.581815 4.721999 27 C 5.197016 5.739637 6.963625 5.365317 4.113422 28 C 7.342569 7.790692 9.377595 7.654232 5.969711 29 C 6.558455 7.010433 8.228380 6.631785 5.498997 30 C 7.519751 7.943275 9.356033 7.678965 6.297372 31 C 8.893008 9.264981 10.649477 8.982338 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863492 4.219225 3.066964 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728799 39 H 3.738429 3.884110 2.130352 3.602697 4.903389 40 H 5.164053 5.049725 3.426894 5.648163 6.477662 41 H 5.618510 5.708876 3.426470 5.373879 7.003763 42 H 4.965362 2.862824 3.707336 6.236394 5.560432 43 H 4.949912 5.357371 7.149926 5.830899 3.498429 44 H 6.419688 4.447501 4.797091 7.182649 6.979107 45 H 6.339441 6.858999 8.567870 6.881369 4.849454 46 H 4.541332 5.121002 6.101643 4.615302 3.704765 47 H 8.284757 8.705065 10.370767 8.626204 6.868522 48 H 7.023324 7.435389 8.466952 6.967773 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429733 4.095829 6.828485 4.139494 4.715404 22 C 6.643321 7.240933 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083150 25 C 4.593752 4.088118 7.273507 5.190211 4.735626 26 C 9.101696 9.074450 2.508411 10.468751 10.447216 27 C 8.044982 7.455833 2.477827 9.343361 8.831465 28 C 10.286773 10.054020 3.777593 11.643891 11.437170 29 C 9.360570 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267277 11.724805 11.227261 31 C 11.745572 11.060551 5.696125 13.047267 12.423224 32 H 2.754883 3.848762 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599311 5.447252 5.719865 34 H 2.911257 4.165834 4.695163 4.192881 5.161620 35 H 4.560451 3.809867 4.072293 5.582874 4.971210 36 H 3.376471 2.978588 5.339538 4.162209 3.832175 37 H 4.562154 4.610650 4.326325 5.529885 5.567503 38 H 3.982752 2.872305 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335990 4.593897 7.095306 3.970983 5.093091 43 H 7.561442 8.276809 2.219177 8.915179 9.544866 44 H 5.474724 4.613428 7.991497 5.950034 5.147264 45 H 9.242328 9.483055 2.740983 10.614337 10.832011 46 H 7.264326 6.481478 2.664157 8.516893 7.845686 47 H 11.229209 11.091936 4.655977 12.595953 12.474308 48 H 9.686976 8.682656 4.627605 10.907024 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711886 8.830622 0.000000 24 C 7.844014 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229356 7.989407 0.000000 26 C 8.942869 3.031957 11.056214 1.403336 9.161431 27 C 7.959584 3.767478 9.665125 1.403399 7.749002 28 C 9.986192 4.413396 12.144654 2.424900 9.992337 29 C 9.112873 4.950853 10.887350 2.425464 8.710061 30 C 10.065832 5.213671 12.071546 2.799734 9.789910 31 C 11.299299 6.618850 13.330884 4.228608 10.873280 32 H 4.795748 4.234698 4.850846 5.688860 5.923270 33 H 3.249442 3.771209 6.102926 4.611373 3.889071 34 H 2.646911 4.481986 5.145506 5.960046 4.132204 35 H 6.301967 4.868511 5.727056 4.860586 6.450387 36 H 5.962364 5.803520 4.328060 6.373982 6.413522 37 H 6.875242 4.699522 5.950571 5.373738 7.496200 38 H 3.673776 5.579374 5.080084 5.528072 3.133726 39 H 4.563263 7.204540 3.375758 7.307361 4.117121 40 H 4.626093 8.524117 2.163803 9.959941 5.920994 41 H 5.528893 9.387548 2.146254 9.745196 5.216010 42 H 1.080780 6.910113 4.801633 8.229445 3.148696 43 H 7.575064 1.081149 9.802910 2.946121 8.440431 44 H 3.133947 8.478229 5.777504 8.570713 1.081153 45 H 9.127113 2.741348 11.320249 2.164144 9.570443 46 H 7.298262 4.026473 8.742693 2.147549 6.978032 47 H 10.871463 5.079608 13.145594 3.409910 10.937025 48 H 9.411610 5.892242 11.021971 3.410703 8.778564 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131958 8.076764 7.510303 8.385450 33 H 5.716855 4.881171 6.806508 6.119028 6.982096 34 H 7.005533 6.401298 8.222844 7.712991 8.537694 35 H 6.182638 4.658032 7.120297 5.838366 6.975631 36 H 7.659278 6.337892 8.712958 7.571461 8.677671 37 H 6.512124 5.578446 7.609186 6.822855 7.747775 38 H 6.868404 5.147586 7.712170 6.221540 7.433787 39 H 8.701830 6.876633 9.572257 7.940958 9.237192 40 H 11.144830 10.183108 12.369357 11.506586 12.538437 41 H 11.132190 9.361910 12.046644 10.424370 11.727796 42 H 9.263505 8.506324 10.389202 9.717919 10.598523 43 H 2.930089 4.310248 4.261863 5.311689 5.293933 44 H 9.745316 8.179818 10.467793 9.021966 10.139111 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295788 3.306840 0.000000 34 H 9.899872 2.580933 1.778833 0.000000 35 H 8.215286 3.061753 4.278845 4.722918 0.000000 36 H 9.952634 2.503039 4.740267 4.524236 1.775893 37 H 9.054266 2.485513 4.903850 4.855916 1.774415 38 H 8.597637 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624587 3.483932 40 H 13.887847 4.520673 6.126479 4.665779 6.465091 41 H 12.858143 5.798298 6.571791 6.165767 5.526655 42 H 11.880073 4.722937 3.644496 2.545669 6.708016 43 H 6.628311 5.173742 4.587991 5.247685 5.931137 44 H 11.127799 6.856601 4.778548 5.183767 7.046710 45 H 4.583595 6.844426 5.935901 7.032753 6.641474 46 H 4.599187 5.558215 4.377796 5.886591 3.815852 47 H 2.672600 8.958693 7.704850 9.070992 8.136032 48 H 2.673289 8.038518 6.602123 8.237538 6.064607 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115731 4.659057 2.402308 0.000000 40 H 4.978531 6.192725 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738739 2.502602 4.302423 42 H 6.196415 7.013967 4.498290 5.230507 4.220461 43 H 6.849894 5.676922 6.556540 8.259587 9.368178 44 H 7.089119 8.242356 3.652966 4.475306 6.711773 45 H 7.968173 6.712065 7.407117 9.221828 11.202934 46 H 5.510536 4.979328 4.222151 5.847607 9.407388 47 H 9.698081 8.517414 8.749442 10.635282 13.285136 48 H 7.819010 7.243616 6.302767 7.904248 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430398 7.574255 0.000000 44 H 5.422333 4.165623 9.274277 0.000000 45 H 11.588947 9.326876 2.285493 10.236657 0.000000 46 H 8.331787 7.907991 4.774916 7.380477 4.298010 47 H 13.104223 11.229848 4.720159 11.421555 2.460728 48 H 10.349790 10.106351 6.331257 8.969569 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569829807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026862755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3053 1944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 2 cycles NFock= 2 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 0.000000911 -0.000001419 -0.000001095 2 9 0.000000607 -0.000000865 0.000000801 3 9 -0.000000508 0.000000917 0.000001963 4 8 -0.000000384 0.000000647 0.000000419 5 7 0.000000152 -0.000000376 0.000001952 6 7 0.000000107 -0.000000183 -0.000001132 7 7 0.000000072 0.000000257 0.000001928 8 7 0.000000381 -0.000000410 0.000003254 9 7 -0.000000577 0.000000696 -0.000002453 10 6 -0.000000041 0.000000065 0.000000402 11 6 0.000000047 -0.000000152 -0.000000516 12 6 0.000000436 -0.000000591 0.000000924 13 6 -0.000000186 0.000000284 0.000000848 14 6 -0.000000368 0.000000483 -0.000001017 15 6 0.000000261 -0.000000472 -0.000000824 16 6 0.000000130 -0.000000129 0.000000829 17 6 -0.000000579 0.000000977 0.000001132 18 6 0.000000364 -0.000000623 -0.000001373 19 6 0.000000056 0.000000019 0.000001375 20 6 -0.000000708 0.000001217 0.000001464 21 6 0.000000484 -0.000000546 0.000002404 22 6 0.000000780 -0.000001342 -0.000001440 23 6 -0.000000456 0.000000706 0.000001618 24 6 0.000000183 -0.000000363 -0.000001651 25 6 -0.000000100 0.000000303 0.000002830 26 6 0.000000382 -0.000000787 -0.000002074 27 6 -0.000000284 0.000000321 -0.000001403 28 6 0.000000241 -0.000000514 -0.000002262 29 6 -0.000000501 0.000000607 -0.000001624 30 6 -0.000000244 0.000000184 -0.000002073 31 6 -0.000000338 0.000000477 -0.000002307 32 1 0.000000340 -0.000000531 -0.000000494 33 1 0.000000446 -0.000000604 0.000000691 34 1 0.000000719 -0.000001011 0.000000807 35 1 -0.000000607 0.000000853 -0.000001047 36 1 -0.000000505 0.000000728 -0.000000749 37 1 -0.000000272 0.000000295 -0.000001655 38 1 -0.000000379 0.000000680 0.000001012 39 1 -0.000000878 0.000001342 0.000000991 40 1 0.000000304 -0.000000354 0.000001441 41 1 -0.000001094 0.000001746 0.000001659 42 1 0.000000863 -0.000001062 0.000002291 43 1 0.000001107 -0.000001783 -0.000001690 44 1 -0.000000282 0.000000664 0.000003267 45 1 0.000000759 -0.000001304 -0.000002294 46 1 -0.000000470 0.000000633 -0.000001053 47 1 0.000000441 -0.000000812 -0.000002649 48 1 -0.000000810 0.000001129 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001111 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 0.000000023 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.14D-11 DEPred=-1.78D-12 R=-6.40D+00 Trust test=-6.40D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.53384155D-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= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96348 -0.00000 0.00000 -0.00000 -0.00000 -2.96348 D90 0.18045 -0.00000 0.00000 -0.00000 -0.00000 0.18045 D91 0.19365 -0.00000 0.00000 -0.00000 -0.00000 0.19364 D92 -2.94560 0.00000 0.00000 -0.00000 -0.00000 -2.94561 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02389 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000012 0.000004 NO Predicted change in Energy=-1.407501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756846 -1.645149 2.625598 2 9 0 -3.560380 -0.997021 1.758467 3 9 0 -6.956542 -0.901346 -1.468935 4 8 0 -0.770053 0.266329 -1.211789 5 7 0 -2.127411 1.985368 0.758439 6 7 0 1.553463 -1.072890 0.258502 7 7 0 -1.847152 2.694285 -0.356572 8 7 0 -3.715123 3.485899 0.629592 9 7 0 8.604798 0.948108 -1.738054 10 6 0 -1.495739 -0.219746 -0.106956 11 6 0 -0.874992 -1.587790 0.300824 12 6 0 -1.371145 0.792299 1.060037 13 6 0 -2.971509 -0.418698 -0.465824 14 6 0 -0.802830 -2.540063 -0.894127 15 6 0 0.486434 -1.413603 0.912334 16 6 0 -3.933701 -0.792074 0.472933 17 6 0 -3.419122 -0.218002 -1.772634 18 6 0 2.652041 -0.969280 1.079839 19 6 0 -5.274921 -0.960543 0.168016 20 6 0 -4.754765 -0.376489 -2.130778 21 6 0 -3.248268 2.459373 1.322251 22 6 0 2.407035 -1.242440 2.403196 23 6 0 -5.662752 -0.745285 -1.148034 24 6 0 3.938454 -0.572862 0.494678 25 6 0 -2.827846 3.582711 -0.387820 26 6 0 5.135986 -0.650107 1.222209 27 6 0 3.975503 -0.100873 -0.826452 28 6 0 6.337632 -0.258579 0.653772 29 6 0 5.172011 0.291838 -1.406245 30 6 0 6.360796 0.216240 -0.666395 31 6 0 7.597636 0.619481 -1.257415 32 1 0 -1.535688 -2.012698 1.063682 33 1 0 -0.318978 1.059877 1.182455 34 1 0 -1.749372 0.384425 1.996079 35 1 0 -0.130770 -2.138353 -1.653807 36 1 0 -1.793458 -2.675390 -1.336235 37 1 0 -0.427956 -3.516446 -0.576269 38 1 0 -0.979129 1.217317 -1.286377 39 1 0 -2.687000 0.064203 -2.521125 40 1 0 -5.989051 -1.246845 0.931391 41 1 0 -5.092935 -0.218762 -3.149156 42 1 0 -3.672754 2.036717 2.221840 43 1 0 3.089896 -1.218591 3.241059 44 1 0 -2.894421 4.325751 -1.170348 45 1 0 5.135240 -1.030735 2.238689 46 1 0 3.048580 -0.045160 -1.387243 47 1 0 7.260723 -0.322540 1.220866 48 1 0 5.194284 0.658956 -2.427378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998587 3.456603 6.051018 2.946068 0.000000 6 N 2.562269 5.329827 8.685255 3.058429 4.811623 7 N 5.874081 4.586315 6.346005 2.790432 1.350688 8 N 7.092968 4.625459 5.844529 4.736006 2.188384 9 N 9.346485 12.806278 15.673168 9.414330 11.067461 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370910 2.395154 3.813845 12 C 3.594507 2.912426 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125690 6.394057 2.824503 4.996500 15 C 1.749860 4.155261 7.831394 2.985436 4.290556 16 C 5.230959 1.354241 3.594490 3.737268 3.325414 17 C 6.230561 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249438 9.941112 4.299885 5.628179 19 C 6.549092 2.338913 2.347543 4.868563 4.351299 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881050 3.497765 5.730309 4.168015 1.341226 22 C 1.713114 6.007158 10.138358 5.043648 5.803892 23 C 7.500753 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616403 11.075405 5.078022 6.588537 25 C 7.018634 5.110489 6.190453 3.988963 2.087109 26 C 4.704941 8.719788 12.390908 6.453332 7.740655 27 C 4.966003 8.017133 10.980124 4.775313 6.641523 28 C 6.079131 9.986806 13.477911 7.367159 8.758036 29 C 6.285010 9.377165 12.187264 5.945300 7.799709 30 C 6.760639 10.285023 13.388224 7.151850 8.786900 31 C 8.185520 11.670902 14.634950 8.375263 10.025261 32 H 2.798283 2.369326 6.085631 3.310276 4.053127 33 H 3.249188 3.881921 7.411715 2.562341 2.075271 34 H 3.285817 2.290110 6.385463 3.356103 2.058563 35 H 4.398229 4.970762 6.939418 2.527164 5.177893 36 H 4.823025 3.939050 5.460977 3.117139 5.120727 37 H 3.893259 4.648718 7.089290 3.851013 5.910969 38 H 5.148871 4.564782 6.344409 0.976553 2.467737 39 H 6.424229 4.494874 4.502041 2.330215 3.841816 40 H 6.966787 2.577772 2.610933 5.841307 5.038788 41 H 8.342800 5.199921 2.600402 4.761934 5.377902 42 H 5.774125 3.070979 5.747808 4.832158 2.128911 43 H 2.450278 6.817136 11.100252 6.077174 6.606742 44 H 7.961947 6.111740 6.626652 4.581874 3.128245 45 H 4.438191 8.708936 12.648099 6.961369 8.002132 46 H 4.890286 7.381049 10.042021 3.835331 5.959687 47 H 6.784024 10.855424 14.481045 8.411774 9.678705 48 H 7.108609 9.844172 12.288032 6.099601 8.094196 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602104 10.686482 12.799476 0.000000 10 C 3.187326 2.945738 4.381777 10.297825 0.000000 11 C 2.482803 4.439981 5.823808 10.022686 1.556649 12 C 3.560158 2.418867 3.596525 10.362096 1.549720 13 C 4.629037 3.311613 4.122957 11.725938 1.531752 14 C 3.005540 5.364511 6.864064 10.068914 2.546298 15 C 1.296971 4.891881 6.460506 8.860591 2.528489 16 C 5.498528 4.146862 4.286416 12.850317 2.570504 17 C 5.439021 3.599686 4.424611 12.080383 2.544383 18 C 1.375573 5.977267 7.784093 6.859463 4.378853 19 C 6.829908 5.038111 4.734645 14.139401 3.860908 20 C 6.781399 4.586030 4.859891 13.430812 3.839489 21 C 6.055169 2.199263 1.323437 12.334690 3.505948 22 C 2.314529 6.419675 7.936225 7.769217 4.751674 23 C 7.359309 5.197679 4.985593 14.379802 4.327128 24 C 2.448262 6.698665 8.664235 5.391958 5.478787 25 C 6.425591 1.323645 1.353426 11.809725 4.038820 26 C 3.733891 7.902007 9.787740 4.832195 6.777290 27 C 2.826343 6.475879 8.609920 4.833400 5.519627 28 C 4.869046 8.759617 10.727515 3.509554 7.870318 29 C 4.210433 7.492811 9.660632 3.510672 6.812397 30 C 5.062384 8.579458 10.672131 2.592225 7.888484 31 C 6.457101 9.711867 11.821830 1.163351 9.204202 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984698 2.715734 4.210111 9.390189 2.164436 34 H 4.006452 3.298482 3.917984 11.021358 2.202750 35 H 2.762024 5.289913 7.049376 9.265176 2.817258 36 H 4.038945 5.458574 6.746758 11.018845 2.762237 37 H 3.254817 6.374604 7.828946 10.142615 3.496949 38 H 3.747762 1.949214 4.037705 9.598341 1.929526 39 H 5.196233 3.508271 4.763618 11.353379 2.707017 40 H 7.574468 5.860605 5.259344 14.997473 4.724718 41 H 7.517731 5.178753 5.468256 13.819577 4.711136 42 H 6.390438 3.226984 2.153410 12.946201 3.905677 43 H 3.358199 7.254515 8.675267 7.739529 5.764976 44 H 7.139370 2.102542 2.149113 11.998450 4.873259 45 H 4.092926 8.328562 10.065689 5.636323 7.080228 46 H 2.449505 5.703949 7.892001 5.655193 4.724452 47 H 5.836265 9.723319 11.632842 3.489454 8.857161 48 H 4.844462 7.616602 9.834338 3.491473 7.135326 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837534 4.485194 17 C 3.556422 3.638535 1.395847 3.606760 4.887932 18 C 3.664612 4.391990 5.858030 4.277854 2.217055 19 C 4.446397 4.371226 2.449705 4.860311 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801591 2.524179 3.399574 5.990564 5.395922 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519529 24 C 4.923101 5.511364 6.978102 5.317747 3.577391 25 C 5.569734 3.464775 4.004747 6.468801 6.134982 26 C 6.153053 6.667052 8.284592 6.581820 4.721999 27 C 5.197016 5.739620 6.963622 5.365323 4.113421 28 C 7.342569 7.790676 9.377592 7.654238 5.969711 29 C 6.558455 7.010414 8.228376 6.631791 5.498997 30 C 7.519751 7.943256 9.356029 7.678972 6.297372 31 C 8.893008 9.264961 10.649472 8.982346 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615294 34 H 2.743731 1.088848 2.863492 4.219225 3.066959 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738428 3.884111 2.130352 3.602696 4.903390 40 H 5.164054 5.049725 3.426894 5.648169 6.477660 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965362 2.862824 3.707337 6.236395 5.560428 43 H 4.949912 5.357371 7.149925 5.830898 3.498429 44 H 6.419688 4.447501 4.797092 7.182649 6.979107 45 H 6.339442 6.858989 8.567868 6.881372 4.849454 46 H 4.541332 5.120985 6.101640 4.615308 3.704764 47 H 8.284757 8.705050 10.370764 8.626210 6.868523 48 H 7.023323 7.435369 8.466948 6.967781 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761551 1.391879 8.094457 2.428196 0.000000 21 C 3.429732 4.095832 6.828475 4.139493 4.715406 22 C 6.643318 7.240934 1.373288 8.005494 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875236 7.707175 1.467795 9.227312 9.083151 25 C 4.593751 4.088121 7.273500 5.190210 4.735629 26 C 9.101691 9.074451 2.508411 10.468747 10.447217 27 C 8.044977 7.455833 2.477827 9.343358 8.831467 28 C 10.286768 10.054020 3.777594 11.643886 11.437171 29 C 9.360564 8.614043 3.757830 10.638851 9.975595 30 C 10.406316 9.851858 4.267277 11.724801 11.227263 31 C 11.745566 11.060551 5.696125 13.047262 12.423226 32 H 2.754882 3.848759 4.315791 3.986366 4.821225 33 H 4.123028 4.469498 3.599300 5.447252 5.719866 34 H 2.911256 4.165834 4.695151 4.192880 5.161620 35 H 4.560457 3.809872 4.072295 5.582881 4.971217 36 H 3.376478 2.978587 5.339540 4.162217 3.832177 37 H 4.562157 4.610650 4.326330 5.529889 5.567504 38 H 3.982753 2.872308 4.854439 5.031119 4.184335 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335990 4.593899 7.095295 3.970982 5.093093 43 H 7.561438 8.276811 2.219177 8.915175 9.544866 44 H 5.474724 4.613431 7.991491 5.950033 5.147267 45 H 9.242323 9.483056 2.740983 10.614333 10.832012 46 H 7.264322 6.481479 2.664157 8.516890 7.845688 47 H 11.229203 11.091937 4.655977 12.595948 12.474309 48 H 9.686971 8.682656 4.627605 10.907021 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845021 0.000000 23 C 4.711887 8.830620 0.000000 24 C 7.843998 2.536932 9.742247 0.000000 25 C 2.088776 7.646948 5.229357 7.989393 0.000000 26 C 8.942851 3.031957 11.056213 1.403336 9.161416 27 C 7.959563 3.767479 9.665124 1.403399 7.748983 28 C 9.986170 4.413396 12.144653 2.424900 9.992317 29 C 9.112848 4.950853 10.887350 2.425464 8.710037 30 C 10.065807 5.213671 12.071545 2.799734 9.789885 31 C 11.299271 6.618850 13.330883 4.228608 10.873252 32 H 4.795749 4.234697 4.850843 5.688860 5.923270 33 H 3.249442 3.771209 6.102926 4.611356 3.889070 34 H 2.646912 4.481981 5.145506 5.960031 4.132204 35 H 6.301968 4.868510 5.727065 4.860589 6.450389 36 H 5.962366 5.803519 4.328066 6.373985 6.413523 37 H 6.875242 4.699521 5.950574 5.373747 7.496200 38 H 3.673777 5.579378 5.080086 5.528066 3.133727 39 H 4.563266 7.204543 3.375758 7.307363 4.117126 40 H 4.626091 8.524112 2.163803 9.959936 5.920993 41 H 5.528896 9.387550 2.146254 9.745199 5.216015 42 H 1.080780 6.910108 4.801633 8.229427 3.148696 43 H 7.575062 1.081149 9.802908 2.946121 8.440434 44 H 3.133947 8.478231 5.777505 8.570700 1.081153 45 H 9.127098 2.741348 11.320248 2.164144 9.570432 46 H 7.298242 4.026473 8.742694 2.147549 6.978013 47 H 10.871440 5.079608 13.145593 3.409910 10.937005 48 H 9.411584 5.892242 11.021971 3.410703 8.778537 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131958 8.076765 7.510303 8.385451 33 H 5.716840 4.881149 6.806489 6.119005 6.982073 34 H 7.005518 6.401280 8.222826 7.712971 8.537674 35 H 6.182642 4.658037 7.120301 5.838373 6.975637 36 H 7.659282 6.337896 8.712963 7.571467 8.677676 37 H 6.512133 5.578457 7.609197 6.822868 7.747788 38 H 6.868399 5.147575 7.712161 6.221527 7.433776 39 H 8.701833 6.876635 9.572259 7.940960 9.237194 40 H 11.144825 10.183104 12.369352 11.506581 12.538431 41 H 11.132193 9.361913 12.046648 10.424375 11.727800 42 H 9.263486 8.506304 10.389179 9.717894 10.598498 43 H 2.930088 4.310248 4.261862 5.311689 5.293933 44 H 9.745303 8.179799 10.467774 9.021942 10.139087 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295764 3.306843 0.000000 34 H 9.899851 2.580934 1.778833 0.000000 35 H 8.215293 3.061753 4.278841 4.722917 0.000000 36 H 9.952640 2.503040 4.740265 4.524237 1.775893 37 H 9.054280 2.485512 4.903848 4.855915 1.774415 38 H 8.597625 4.033055 2.560414 3.472967 3.480696 39 H 10.376852 4.299985 4.507261 4.624588 3.483935 40 H 13.887841 4.520672 6.126478 4.665778 6.465098 41 H 12.858147 5.798295 6.571792 6.165768 5.526662 42 H 11.880045 4.722938 3.644495 2.545670 6.708017 43 H 6.628311 5.173742 4.587994 5.247680 5.931135 44 H 11.127771 6.856601 4.778548 5.183768 7.046711 45 H 4.583595 6.844427 5.935890 7.032739 6.641476 46 H 4.599187 5.558215 4.377774 5.886574 3.815859 47 H 2.672600 8.958694 7.704831 9.070974 8.136037 48 H 2.673289 8.038518 6.602098 8.237518 6.064615 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115726 4.659055 2.402312 0.000000 40 H 4.978541 6.192730 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738742 2.502602 4.302423 42 H 6.196418 7.013968 4.498290 5.230510 4.220459 43 H 6.849893 5.676920 6.556546 8.259591 9.368172 44 H 7.089119 8.242356 3.652967 4.475312 6.711771 45 H 7.968176 6.712072 7.407114 9.221830 11.202928 46 H 5.510540 4.979338 4.222139 5.847609 9.407385 47 H 9.698086 8.517425 8.749434 10.635284 13.285130 48 H 7.819016 7.243631 6.302752 7.904250 11.831332 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430400 7.574250 0.000000 44 H 5.422338 4.165623 9.274281 0.000000 45 H 11.588950 9.326859 2.285491 10.236647 0.000000 46 H 8.331792 7.907972 4.774916 7.380459 4.298010 47 H 13.104226 11.229825 4.720158 11.421535 2.460728 48 H 10.349794 10.106325 6.331257 8.969541 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573163259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030196238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3502. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000858 -0.000001398 -0.000001105 2 9 0.000000592 -0.000000843 0.000000696 3 9 -0.000000501 0.000000916 0.000001959 4 8 -0.000000397 0.000000637 0.000000456 5 7 0.000000587 -0.000000410 0.000001598 6 7 0.000000038 -0.000000201 -0.000001012 7 7 -0.000000233 0.000000233 0.000002278 8 7 0.000000256 -0.000000015 0.000002998 9 7 -0.000000574 0.000000684 -0.000002452 10 6 -0.000000017 0.000000131 0.000000428 11 6 0.000000154 -0.000000232 -0.000000487 12 6 0.000000350 -0.000000470 0.000000914 13 6 -0.000000118 0.000000296 0.000000861 14 6 -0.000000355 0.000000475 -0.000000993 15 6 0.000000307 -0.000000477 -0.000000916 16 6 0.000000162 -0.000000198 0.000001097 17 6 -0.000000651 0.000001005 0.000001018 18 6 0.000000381 -0.000000665 -0.000001420 19 6 0.000000030 0.000000020 0.000001317 20 6 -0.000000774 0.000001203 0.000001477 21 6 0.000000551 -0.000000683 0.000002390 22 6 0.000000825 -0.000001275 -0.000001500 23 6 -0.000000366 0.000000720 0.000001565 24 6 0.000000123 -0.000000369 -0.000001627 25 6 0.000000020 0.000000143 0.000002843 26 6 0.000000448 -0.000000745 -0.000002106 27 6 -0.000000266 0.000000309 -0.000001388 28 6 0.000000239 -0.000000499 -0.000002360 29 6 -0.000000463 0.000000608 -0.000001611 30 6 -0.000000204 0.000000166 -0.000002014 31 6 -0.000000439 0.000000456 -0.000002267 32 1 0.000000315 -0.000000527 -0.000000490 33 1 0.000000435 -0.000000650 0.000000679 34 1 0.000000700 -0.000001027 0.000000869 35 1 -0.000000609 0.000000854 -0.000001054 36 1 -0.000000528 0.000000722 -0.000000762 37 1 -0.000000276 0.000000298 -0.000001671 38 1 -0.000000442 0.000000668 0.000000985 39 1 -0.000000852 0.000001384 0.000000971 40 1 0.000000302 -0.000000365 0.000001453 41 1 -0.000001064 0.000001746 0.000001691 42 1 0.000000775 -0.000001148 0.000002472 43 1 0.000001098 -0.000001779 -0.000001660 44 1 -0.000000313 0.000000664 0.000003311 45 1 0.000000772 -0.000001312 -0.000002285 46 1 -0.000000470 0.000000651 -0.000001055 47 1 0.000000406 -0.000000833 -0.000002660 48 1 -0.000000814 0.000001132 -0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000031 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= 1.91D-11 DEPred=-1.41D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.06816040D-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= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 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0.00000 0.00000 -3.14102 D83 3.13563 0.00000 0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96348 0.00000 0.00000 0.00001 0.00001 -2.96347 D90 0.18045 0.00000 0.00000 0.00001 0.00001 0.18046 D91 0.19364 0.00000 0.00000 0.00001 0.00001 0.19366 D92 -2.94561 0.00000 0.00000 0.00001 0.00001 -2.94559 D93 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13930 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02389 -0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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 0.000013 0.000004 NO Predicted change in Energy=-2.470909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645127 2.625604 2 9 0 -3.560385 -0.997031 1.758463 3 9 0 -6.956535 -0.901360 -1.468950 4 8 0 -0.770051 0.266339 -1.211779 5 7 0 -2.127423 1.985370 0.758444 6 7 0 1.553466 -1.072884 0.258504 7 7 0 -1.847162 2.694290 -0.356565 8 7 0 -3.715140 3.485896 0.629592 9 7 0 8.604806 0.948080 -1.738067 10 6 0 -1.495740 -0.219740 -0.106950 11 6 0 -0.874990 -1.587782 0.300830 12 6 0 -1.371155 0.792304 1.060045 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802826 -2.540056 -0.894121 15 6 0 0.486436 -1.413592 0.912339 16 6 0 -3.933701 -0.792081 0.472928 17 6 0 -3.419117 -0.217998 -1.772634 18 6 0 2.652044 -0.969272 1.079841 19 6 0 -5.274919 -0.960555 0.168006 20 6 0 -4.754758 -0.376490 -2.130784 21 6 0 -3.248284 2.459371 1.322252 22 6 0 2.407037 -1.242422 2.403200 23 6 0 -5.662747 -0.745295 -1.148045 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827859 3.582712 -0.387816 26 6 0 5.135992 -0.650120 1.222202 27 6 0 3.975505 -0.100866 -0.826451 28 6 0 6.337639 -0.258599 0.653763 29 6 0 5.172014 0.291839 -1.406246 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619460 -1.257425 32 1 0 -1.535684 -2.012692 1.063689 33 1 0 -0.318989 1.059885 1.182468 34 1 0 -1.749385 0.384427 1.996084 35 1 0 -0.130768 -2.138343 -1.653802 36 1 0 -1.793454 -2.675386 -1.336228 37 1 0 -0.427948 -3.516438 -0.576264 38 1 0 -0.979132 1.217326 -1.286368 39 1 0 -2.686995 0.064213 -2.521122 40 1 0 -5.989051 -1.246864 0.931378 41 1 0 -5.092926 -0.218761 -3.149163 42 1 0 -3.672772 2.036713 2.221839 43 1 0 3.089899 -1.218568 3.241063 44 1 0 -2.894434 4.325752 -1.170344 45 1 0 5.135247 -1.030755 2.238680 46 1 0 3.048581 -0.045142 -1.387238 47 1 0 7.260732 -0.322572 1.220852 48 1 0 5.194286 0.658963 -2.427378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550894 4.266661 6.300971 0.000000 5 N 4.998582 3.456607 6.051018 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058429 4.811633 7 N 5.874074 4.586319 6.346006 2.790431 1.350688 8 N 7.092965 4.625466 5.844531 4.736005 2.188384 9 N 9.346485 12.806289 15.673167 9.414335 11.067488 10 C 3.817426 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112077 6.370909 2.395154 3.813846 12 C 3.594502 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952461 4.125683 6.394051 2.824505 4.996500 15 C 1.749860 4.155263 7.831395 2.985433 4.290559 16 C 5.230962 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249445 9.941113 4.299883 5.628189 19 C 6.549096 2.338913 2.347543 4.868564 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563871 21 C 5.881048 3.497771 5.730310 4.168015 1.341226 22 C 1.713114 6.007165 10.138361 5.043642 5.803895 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616411 11.075405 5.078022 6.588553 25 C 7.018627 5.110494 6.190454 3.988962 2.087109 26 C 4.704941 8.719798 12.390909 6.453333 7.740677 27 C 4.966002 8.017139 10.980122 4.775314 6.641536 28 C 6.079131 9.986817 13.477912 7.367161 8.758061 29 C 6.285010 9.377172 12.187262 5.945302 7.799726 30 C 6.760638 10.285032 13.388223 7.151853 8.786923 31 C 8.185520 11.670913 14.634949 8.375267 10.025286 32 H 2.798284 2.369323 6.085634 3.310276 4.053127 33 H 3.249178 3.881922 7.411714 2.562341 2.075271 34 H 3.285817 2.290111 6.385462 3.356103 2.058563 35 H 4.398232 4.970756 6.939409 2.527165 5.177893 36 H 4.823027 3.939039 5.460969 3.117144 5.120726 37 H 3.893264 4.648712 7.089285 3.851014 5.910969 38 H 5.148864 4.564782 6.344408 0.976553 2.467736 39 H 6.424227 4.494874 4.502040 2.330216 3.841812 40 H 6.966792 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761935 5.377899 42 H 5.774125 3.070986 5.747808 4.832158 2.128911 43 H 2.450278 6.817144 11.100255 6.077167 6.606744 44 H 7.961940 6.111745 6.626654 4.581873 3.128245 45 H 4.438191 8.708947 12.648101 6.961370 8.002155 46 H 4.890285 7.381053 10.042018 3.835330 5.959693 47 H 6.784024 10.855436 14.481047 8.411777 9.678733 48 H 7.108608 9.844178 12.288029 6.099603 8.094211 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686507 12.799507 0.000000 10 C 3.187330 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560169 2.418867 3.596525 10.362118 1.549720 13 C 4.629039 3.311613 4.122957 11.725942 1.531752 14 C 3.005536 5.364511 6.864064 10.068906 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498530 4.146864 4.286420 12.850324 2.570504 17 C 5.439020 3.599683 4.424608 12.080383 2.544383 18 C 1.375573 5.977273 7.784104 6.859462 4.378856 19 C 6.829909 5.038113 4.734649 14.139405 3.860907 20 C 6.781398 4.586028 4.859888 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334719 3.505948 22 C 2.314529 6.419674 7.936229 7.769216 4.751674 23 C 7.359309 5.197679 4.985593 14.379802 4.327127 24 C 2.448262 6.698678 8.664252 5.391958 5.478791 25 C 6.425598 1.323645 1.353426 11.809754 4.038820 26 C 3.733890 7.902026 9.787765 4.832195 6.777296 27 C 2.826344 6.475889 8.609933 4.833400 5.519632 28 C 4.869045 8.759639 10.727543 3.509554 7.870325 29 C 4.210434 7.492826 9.660650 3.510672 6.812403 30 C 5.062384 8.579479 10.672157 2.592225 7.888491 31 C 6.457101 9.711890 11.821859 1.163351 9.204209 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984712 2.715734 4.210112 9.390216 2.164436 34 H 4.006466 3.298482 3.917984 11.021382 2.202750 35 H 2.762021 5.289912 7.049374 9.265169 2.817257 36 H 4.038942 5.458575 6.746757 11.018838 2.762237 37 H 3.254811 6.374604 7.828946 10.142601 3.496949 38 H 3.747766 1.949213 4.037704 9.598354 1.929526 39 H 5.196231 3.508266 4.763612 11.353377 2.707017 40 H 7.574470 5.860609 5.259350 14.997479 4.724718 41 H 7.517729 5.178750 5.468251 13.819572 4.711136 42 H 6.390450 3.226984 2.153410 12.946231 3.905677 43 H 3.358199 7.254512 8.675270 7.739528 5.764974 44 H 7.139377 2.102542 2.149113 11.998478 4.873259 45 H 4.092924 8.328583 10.065717 5.636323 7.080234 46 H 2.449508 5.703952 7.892005 5.655193 4.724454 47 H 5.836263 9.723345 11.632875 3.489454 8.857169 48 H 4.844464 7.616615 9.834353 3.491473 7.135331 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837528 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664611 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736304 4.795439 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399574 5.990563 5.395926 22 C 3.912919 4.496545 6.151306 4.781151 2.437350 23 C 5.072636 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511379 6.978105 5.317742 3.577391 25 C 5.569735 3.464775 4.004747 6.468801 6.134983 26 C 6.153051 6.667071 8.284596 6.581811 4.721999 27 C 5.197017 5.739633 6.963624 5.365321 4.113422 28 C 7.342568 7.790697 9.377596 7.654229 5.969710 29 C 6.558456 7.010430 8.228378 6.631788 5.498998 30 C 7.519751 7.943276 9.356033 7.678965 6.297372 31 C 8.893008 9.264981 10.649477 8.982338 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863492 4.219225 3.066965 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169428 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738430 3.884109 2.130352 3.602698 4.903389 40 H 5.164053 5.049725 3.426894 5.648161 6.477662 41 H 5.618510 5.708875 3.426470 5.373880 7.003764 42 H 4.965363 2.862824 3.707337 6.236394 5.560433 43 H 4.949912 5.357373 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797092 7.182649 6.979107 45 H 6.339439 6.859008 8.567872 6.881362 4.849452 46 H 4.541334 5.120993 6.101640 4.615310 3.704766 47 H 8.284755 8.705072 10.370769 8.626199 6.868522 48 H 7.023325 7.435383 8.466950 6.967779 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095829 6.828486 4.139496 4.715404 22 C 6.643322 7.240933 1.373288 8.005498 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083150 25 C 4.593754 4.088118 7.273507 5.190214 4.735627 26 C 9.101697 9.074451 2.508411 10.468752 10.447216 27 C 8.044980 7.455831 2.477827 9.343359 8.831464 28 C 10.286775 10.054021 3.777593 11.643892 11.437171 29 C 9.360568 8.614042 3.757830 10.638853 9.975592 30 C 10.406322 9.851858 4.267277 11.724805 11.227261 31 C 11.745572 11.060551 5.696125 13.047267 12.423224 32 H 2.754882 3.848763 4.315791 3.986367 4.821229 33 H 4.123029 4.469498 3.599312 5.447252 5.719865 34 H 2.911256 4.165833 4.695165 4.192880 5.161618 35 H 4.560450 3.809867 4.072293 5.582873 4.971210 36 H 3.376469 2.978588 5.339537 4.162207 3.832175 37 H 4.562152 4.610651 4.326325 5.529883 5.567503 38 H 3.982752 2.872305 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335993 4.593896 7.095309 3.970985 5.093090 43 H 7.561443 8.276810 2.219177 8.915180 9.544866 44 H 5.474727 4.613428 7.991497 5.950037 5.147265 45 H 9.242330 9.483057 2.740983 10.614339 10.832012 46 H 7.264323 6.481475 2.664157 8.516890 7.845684 47 H 11.229211 11.091938 4.655977 12.595955 12.474309 48 H 9.686974 8.682653 4.627605 10.907022 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845026 0.000000 23 C 4.711887 8.830622 0.000000 24 C 7.844015 2.536932 9.742248 0.000000 25 C 2.088776 7.646949 5.229358 7.989406 0.000000 26 C 8.942876 3.031958 11.056215 1.403336 9.161438 27 C 7.959577 3.767477 9.665123 1.403399 7.748994 28 C 9.986199 4.413396 12.144655 2.424900 9.992342 29 C 9.112866 4.950852 10.887349 2.425464 8.710053 30 C 10.065832 5.213671 12.071545 2.799734 9.789908 31 C 11.299299 6.618849 13.330884 4.228608 10.873278 32 H 4.795749 4.234698 4.850846 5.688859 5.923270 33 H 3.249442 3.771210 6.102926 4.611374 3.889071 34 H 2.646912 4.481989 5.145505 5.960049 4.132204 35 H 6.301967 4.868510 5.727056 4.860585 6.450387 36 H 5.962364 5.803519 4.328059 6.373981 6.413523 37 H 6.875242 4.699521 5.950570 5.373738 7.496200 38 H 3.673776 5.579374 5.080085 5.528072 3.133725 39 H 4.563262 7.204541 3.375758 7.307361 4.117120 40 H 4.626096 8.524118 2.163803 9.959941 5.920998 41 H 5.528892 9.387549 2.146254 9.745196 5.216010 42 H 1.080780 6.910116 4.801633 8.229447 3.148696 43 H 7.575067 1.081149 9.802911 2.946121 8.440432 44 H 3.133947 8.478229 5.777506 8.570712 1.081153 45 H 9.127126 2.741350 11.320250 2.164144 9.570455 46 H 7.298248 4.026472 8.742691 2.147550 6.978016 47 H 10.871473 5.079609 13.145595 3.409910 10.937034 48 H 9.411599 5.892241 11.021969 3.410703 8.778550 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131958 8.076763 7.510304 8.385450 33 H 5.716862 4.881166 6.806514 6.119025 6.982097 34 H 7.005540 6.401295 8.222850 7.712989 8.537696 35 H 6.182634 4.658036 7.120293 5.838370 6.975631 36 H 7.659275 6.337895 8.712955 7.571465 8.677671 37 H 6.512118 5.578452 7.609182 6.822860 7.747775 38 H 6.868407 5.147580 7.712172 6.221535 7.433786 39 H 8.701831 6.876632 9.572257 7.940956 9.237191 40 H 11.144831 10.183106 12.369358 11.506584 12.538437 41 H 11.132191 9.361909 12.046645 10.424369 11.727795 42 H 9.263513 8.506319 10.389209 9.717914 10.598524 43 H 2.930090 4.310246 4.261863 5.311687 5.293932 44 H 9.745323 8.179808 10.467798 9.021956 10.139109 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295789 3.306840 0.000000 34 H 9.899874 2.580933 1.778833 0.000000 35 H 8.215286 3.061753 4.278845 4.722919 0.000000 36 H 9.952634 2.503039 4.740266 4.524235 1.775893 37 H 9.054266 2.485513 4.903850 4.855916 1.774415 38 H 8.597637 4.033055 2.560415 3.472967 3.480696 39 H 10.376850 4.299990 4.507260 4.624586 3.483934 40 H 13.887847 4.520672 6.126479 4.665778 6.465089 41 H 12.858143 5.798299 6.571791 6.165766 5.526655 42 H 11.880074 4.722938 3.644495 2.545670 6.708016 43 H 6.628310 5.173742 4.587993 5.247688 5.931136 44 H 11.127797 6.856602 4.778549 5.183768 7.046709 45 H 4.583595 6.844424 5.935912 7.032763 6.641466 46 H 4.599187 5.558217 4.377785 5.886584 3.815862 47 H 2.672600 8.958691 7.704858 9.071000 8.136027 48 H 2.673289 8.038519 6.602116 8.237534 6.064614 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115733 4.659058 2.402308 0.000000 40 H 4.978529 6.192723 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738740 2.502602 4.302423 42 H 6.196415 7.013968 4.498289 5.230506 4.220464 43 H 6.849893 5.676921 6.556540 8.259588 9.368179 44 H 7.089120 8.242356 3.652965 4.475305 6.711777 45 H 7.968166 6.712054 7.407123 9.221829 11.202935 46 H 5.510543 4.979340 4.222140 5.847604 9.407386 47 H 9.698076 8.517406 8.749446 10.635283 13.285138 48 H 7.819016 7.243626 6.302759 7.904246 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430399 7.574259 0.000000 44 H 5.422333 4.165623 9.274278 0.000000 45 H 11.588948 9.326889 2.285497 10.236669 0.000000 46 H 8.331786 7.907979 4.774914 7.380459 4.298010 47 H 13.104224 11.229859 4.720160 11.421564 2.460728 48 H 10.349788 10.106342 6.331255 8.969553 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569040502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026073486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2877 1176. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2490 987. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 2 cycles NFock= 2 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 0.000000860 -0.000001406 -0.000001093 2 9 0.000000602 -0.000000844 0.000000757 3 9 -0.000000489 0.000000918 0.000001979 4 8 -0.000000453 0.000000630 0.000000415 5 7 0.000000427 -0.000000248 0.000001565 6 7 0.000000080 -0.000000195 -0.000001059 7 7 -0.000000151 0.000000192 0.000002208 8 7 0.000000248 -0.000000085 0.000003122 9 7 -0.000000560 0.000000697 -0.000002457 10 6 0.000000015 0.000000061 0.000000450 11 6 0.000000068 -0.000000102 -0.000000462 12 6 0.000000324 -0.000000459 0.000000960 13 6 -0.000000126 0.000000292 0.000000797 14 6 -0.000000342 0.000000473 -0.000001045 15 6 0.000000286 -0.000000538 -0.000000907 16 6 0.000000125 -0.000000180 0.000000976 17 6 -0.000000646 0.000000978 0.000001067 18 6 0.000000370 -0.000000610 -0.000001395 19 6 0.000000026 0.000000027 0.000001327 20 6 -0.000000723 0.000001199 0.000001516 21 6 0.000000550 -0.000000822 0.000002563 22 6 0.000000854 -0.000001342 -0.000001485 23 6 -0.000000429 0.000000737 0.000001562 24 6 0.000000141 -0.000000371 -0.000001627 25 6 0.000000097 0.000000109 0.000002795 26 6 0.000000396 -0.000000793 -0.000002097 27 6 -0.000000294 0.000000328 -0.000001396 28 6 0.000000248 -0.000000514 -0.000002216 29 6 -0.000000544 0.000000589 -0.000001655 30 6 -0.000000245 0.000000178 -0.000002029 31 6 -0.000000313 0.000000492 -0.000002334 32 1 0.000000333 -0.000000533 -0.000000512 33 1 0.000000425 -0.000000630 0.000000693 34 1 0.000000727 -0.000001011 0.000000802 35 1 -0.000000614 0.000000847 -0.000001042 36 1 -0.000000521 0.000000728 -0.000000748 37 1 -0.000000272 0.000000299 -0.000001651 38 1 -0.000000371 0.000000687 0.000000993 39 1 -0.000000855 0.000001342 0.000000996 40 1 0.000000301 -0.000000352 0.000001445 41 1 -0.000001085 0.000001745 0.000001670 42 1 0.000000803 -0.000001075 0.000002386 43 1 0.000001104 -0.000001774 -0.000001673 44 1 -0.000000303 0.000000675 0.000003273 45 1 0.000000752 -0.000001287 -0.000002283 46 1 -0.000000457 0.000000622 -0.000001051 47 1 0.000000430 -0.000000802 -0.000002659 48 1 -0.000000801 0.000001130 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000031 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= 3.96D-11 DEPred=-2.47D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.56262291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 -0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20714 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 -0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 -0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000019 0.000004 NO Predicted change in Energy=-4.589143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756845 -1.645157 2.625596 2 9 0 -3.560380 -0.997022 1.758467 3 9 0 -6.956544 -0.901338 -1.468931 4 8 0 -0.770053 0.266323 -1.211791 5 7 0 -2.127404 1.985366 0.758437 6 7 0 1.553462 -1.072895 0.258501 7 7 0 -1.847145 2.694281 -0.356575 8 7 0 -3.715110 3.485904 0.629593 9 7 0 8.604793 0.948123 -1.738050 10 6 0 -1.495738 -0.219750 -0.106958 11 6 0 -0.874994 -1.587795 0.300822 12 6 0 -1.371142 0.792295 1.060035 13 6 0 -2.971509 -0.418700 -0.465824 14 6 0 -0.802833 -2.540068 -0.894129 15 6 0 0.486433 -1.413610 0.912332 16 6 0 -3.933701 -0.792073 0.472934 17 6 0 -3.419123 -0.218003 -1.772633 18 6 0 2.652039 -0.969284 1.079838 19 6 0 -5.274922 -0.960539 0.168018 20 6 0 -4.754767 -0.376486 -2.130776 21 6 0 -3.248258 2.459376 1.322252 22 6 0 2.407033 -1.242445 2.403195 23 6 0 -5.662753 -0.745281 -1.148032 24 6 0 3.938451 -0.572862 0.494678 25 6 0 -2.827835 3.582711 -0.387822 26 6 0 5.135982 -0.650099 1.222211 27 6 0 3.975500 -0.100878 -0.826453 28 6 0 6.337627 -0.258567 0.653775 29 6 0 5.172008 0.291837 -1.406245 30 6 0 6.360791 0.216247 -0.666393 31 6 0 7.597632 0.619492 -1.257412 32 1 0 -1.535690 -2.012702 1.063680 33 1 0 -0.318974 1.059870 1.182454 34 1 0 -1.749370 0.384422 1.996077 35 1 0 -0.130772 -2.138359 -1.653808 36 1 0 -1.793461 -2.675393 -1.336237 37 1 0 -0.427961 -3.516452 -0.576271 38 1 0 -0.979127 1.217312 -1.286380 39 1 0 -2.687001 0.064200 -2.521125 40 1 0 -5.989052 -1.246840 0.931394 41 1 0 -5.092938 -0.218759 -3.149154 42 1 0 -3.672743 2.036724 2.221842 43 1 0 3.089893 -1.218596 3.241059 44 1 0 -2.894409 4.325750 -1.170350 45 1 0 5.135237 -1.030724 2.238692 46 1 0 3.048578 -0.045170 -1.387246 47 1 0 7.260718 -0.322522 1.220871 48 1 0 5.194281 0.658953 -2.427379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764404 4.686063 0.000000 4 O 4.550902 4.266662 6.300970 0.000000 5 N 4.998587 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329825 8.685255 3.058428 4.811618 7 N 5.874081 4.586317 6.346004 2.790431 1.350688 8 N 7.092968 4.625465 5.844535 4.736007 2.188384 9 N 9.346486 12.806274 15.673166 9.414326 11.067447 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370911 2.395154 3.813846 12 C 3.594507 2.912426 6.360879 2.408143 1.444407 13 C 4.996168 2.372488 4.137592 2.423248 2.826811 14 C 3.952458 4.125691 6.394059 2.824502 4.996500 15 C 1.749860 4.155260 7.831395 2.985436 4.290555 16 C 5.230959 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249436 9.941112 4.299884 5.628173 19 C 6.549092 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563873 21 C 5.881050 3.497770 5.730313 4.168016 1.341226 22 C 1.713114 6.007156 10.138357 5.043648 5.803888 23 C 7.500752 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616400 11.075404 5.078019 6.588528 25 C 7.018633 5.110492 6.190455 3.988962 2.087109 26 C 4.704941 8.719784 12.390906 6.453328 7.740642 27 C 4.966003 8.017130 10.980123 4.775311 6.641516 28 C 6.079131 9.986802 13.477909 7.367155 8.758022 29 C 6.285010 9.377162 12.187263 5.945297 7.799699 30 C 6.760639 10.285019 13.388222 7.151846 8.786887 31 C 8.185520 11.670898 14.634948 8.375258 10.025247 32 H 2.798283 2.369326 6.085631 3.310276 4.053128 33 H 3.249187 3.881921 7.411714 2.562342 2.075271 34 H 3.285818 2.290110 6.385462 3.356103 2.058564 35 H 4.398228 4.970764 6.939421 2.527163 5.177893 36 H 4.823025 3.939051 5.460980 3.117137 5.120727 37 H 3.893259 4.648718 7.089292 3.851013 5.910969 38 H 5.148871 4.564782 6.344408 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841816 40 H 6.966786 2.577772 2.610933 5.841306 5.038790 41 H 8.342800 5.199921 2.600402 4.761934 5.377902 42 H 5.774124 3.070986 5.747814 4.832160 2.128912 43 H 2.450278 6.817134 11.100250 6.077174 6.606737 44 H 7.961946 6.111743 6.626654 4.581872 3.128245 45 H 4.438190 8.708932 12.648097 6.961366 8.002119 46 H 4.890286 7.381047 10.042020 3.835330 5.959683 47 H 6.784024 10.855419 14.481043 8.411770 9.678690 48 H 7.108609 9.844169 12.288030 6.099598 8.094188 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976977 2.255768 0.000000 9 N 7.602105 10.686465 12.799456 0.000000 10 C 3.187325 2.945738 4.381779 10.297821 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560155 2.418866 3.596525 10.362087 1.549720 13 C 4.629036 3.311613 4.122962 11.725934 1.531752 14 C 3.005541 5.364509 6.864067 10.068917 2.546298 15 C 1.296971 4.891879 6.460506 8.860591 2.528489 16 C 5.498527 4.146863 4.286422 12.850314 2.570504 17 C 5.439020 3.599685 4.424616 12.080380 2.544383 18 C 1.375573 5.977261 7.784086 6.859463 4.378851 19 C 6.829907 5.038111 4.734651 14.139398 3.860908 20 C 6.781399 4.586030 4.859896 13.430810 3.839489 21 C 6.055165 2.199263 1.323437 12.334673 3.505949 22 C 2.314529 6.419671 7.936220 7.769217 4.751673 23 C 7.359309 5.197678 4.985599 14.379799 4.327128 24 C 2.448262 6.698655 8.664224 5.391958 5.478784 25 C 6.425586 1.323645 1.353426 11.809705 4.038821 26 C 3.733892 7.901994 9.787724 4.832195 6.777286 27 C 2.826342 6.475870 8.609910 4.833401 5.519624 28 C 4.869046 8.759602 10.727496 3.509554 7.870314 29 C 4.210433 7.492800 9.660619 3.510672 6.812394 30 C 5.062384 8.579444 10.672114 2.592225 7.888480 31 C 6.457101 9.711851 11.821811 1.163351 9.204197 32 H 3.327824 4.926441 5.930681 10.929116 2.141651 33 H 2.984693 2.715735 4.210111 9.390178 2.164436 34 H 4.006450 3.298482 3.917984 11.021350 2.202750 35 H 2.762025 5.289911 7.049378 9.265179 2.817258 36 H 4.038946 5.458573 6.746762 11.018848 2.762236 37 H 3.254820 6.374602 7.828949 10.142623 3.496949 38 H 3.747760 1.949212 4.037705 9.598333 1.929526 39 H 5.196232 3.508270 4.763621 11.353376 2.707017 40 H 7.574468 5.860606 5.259351 14.997470 4.724718 41 H 7.517732 5.178752 5.468260 13.819575 4.711136 42 H 6.390435 3.226984 2.153410 12.946185 3.905679 43 H 3.358199 7.254511 8.675260 7.739529 5.764974 44 H 7.139365 2.102542 2.149113 11.998429 4.873259 45 H 4.092927 8.328549 10.065672 5.636323 7.080225 46 H 2.449504 5.703944 7.891996 5.655194 4.724450 47 H 5.836265 9.723302 11.632821 3.489454 8.857157 48 H 4.844462 7.616592 9.834327 3.491473 7.135323 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887632 3.853118 2.488858 0.000000 16 C 3.165199 3.069466 1.395166 3.837536 4.485194 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664612 4.391986 5.858029 4.277855 2.217055 19 C 4.446398 4.371226 2.449705 4.860313 5.826876 20 C 4.736304 4.795440 2.440053 4.672062 6.148683 21 C 4.801593 2.524179 3.399578 5.990567 5.395922 22 C 3.912919 4.496538 6.151304 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186960 6.519529 24 C 4.923101 5.511358 6.978100 5.317749 3.577391 25 C 5.569735 3.464774 4.004749 6.468802 6.134981 26 C 6.153053 6.667044 8.284589 6.581824 4.722000 27 C 5.197015 5.739615 6.963620 5.365323 4.113421 28 C 7.342569 7.790667 9.377589 7.654242 5.969711 29 C 6.558455 7.010408 8.228373 6.631793 5.498997 30 C 7.519751 7.943248 9.356026 7.678975 6.297372 31 C 8.893008 9.264951 10.649469 8.982349 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114427 33 H 2.845445 1.092538 3.455275 4.184001 2.615292 34 H 2.743731 1.088848 2.863492 4.219226 3.066959 35 H 2.162769 4.182368 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165375 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416605 2.705445 3.781910 3.728800 39 H 3.738428 3.884111 2.130352 3.602696 4.903390 40 H 5.164055 5.049724 3.426894 5.648171 6.477660 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707342 6.236400 5.560429 43 H 4.949912 5.357367 7.149924 5.830899 3.498429 44 H 6.419688 4.447501 4.797094 7.182649 6.979106 45 H 6.339443 6.858979 8.567865 6.881378 4.849455 46 H 4.541330 5.120982 6.101639 4.615306 3.704764 47 H 8.284758 8.705039 10.370760 8.626216 6.868523 48 H 7.023323 7.435363 8.466946 6.967781 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749816 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095835 6.828468 4.139498 4.715410 22 C 6.643316 7.240933 1.373288 8.005493 8.520455 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707173 1.467795 9.227310 9.083150 25 C 4.593754 4.088123 7.273493 5.190213 4.735631 26 C 9.101688 9.074449 2.508411 10.468745 10.447215 27 C 8.044975 7.455831 2.477827 9.343356 8.831465 28 C 10.286764 10.054018 3.777594 11.643884 11.437169 29 C 9.360562 8.614041 3.757830 10.638848 9.975593 30 C 10.406313 9.851856 4.267277 11.724798 11.227261 31 C 11.745563 11.060548 5.696125 13.047259 12.423223 32 H 2.754882 3.848758 4.315791 3.986366 4.821225 33 H 4.123028 4.469499 3.599294 5.447251 5.719866 34 H 2.911256 4.165833 4.695148 4.192879 5.161619 35 H 4.560459 3.809874 4.072296 5.582884 4.971219 36 H 3.376480 2.978587 5.339541 4.162220 3.832179 37 H 4.562158 4.610651 4.326333 5.529890 5.567505 38 H 3.982753 2.872307 4.854436 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335996 4.593903 7.095289 3.970989 5.093098 43 H 7.561436 8.276810 2.219177 8.915173 9.544865 44 H 5.474726 4.613432 7.991484 5.950036 5.147269 45 H 9.242320 9.483054 2.740983 10.614331 10.832010 46 H 7.264321 6.481478 2.664157 8.516889 7.845687 47 H 11.229199 11.091934 4.655977 12.595945 12.474307 48 H 9.686968 8.682654 4.627605 10.907019 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845015 0.000000 23 C 4.711891 8.830619 0.000000 24 C 7.843988 2.536932 9.742246 0.000000 25 C 2.088776 7.646943 5.229359 7.989382 0.000000 26 C 8.942837 3.031957 11.056211 1.403336 9.161401 27 C 7.959555 3.767479 9.665123 1.403399 7.748973 28 C 9.986154 4.413395 12.144651 2.424900 9.992299 29 C 9.112837 4.950853 10.887348 2.425464 8.710024 30 C 10.065792 5.213671 12.071543 2.799734 9.789869 31 C 11.299255 6.618850 13.330881 4.228608 10.873233 32 H 4.795752 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771204 6.102926 4.611347 3.889070 34 H 2.646912 4.481978 5.145505 5.960026 4.132204 35 H 6.301970 4.868510 5.727067 4.860591 6.450388 36 H 5.962370 5.803520 4.328068 6.373987 6.413523 37 H 6.875245 4.699523 5.950576 5.373752 7.496200 38 H 3.673777 5.579377 5.080085 5.528062 3.133726 39 H 4.563269 7.204543 3.375758 7.307362 4.117127 40 H 4.626096 8.524111 2.163803 9.959935 5.920996 41 H 5.528899 9.387549 2.146254 9.745198 5.216016 42 H 1.080780 6.910102 4.801639 8.229418 3.148697 43 H 7.575055 1.081149 9.802906 2.946121 8.440428 44 H 3.133947 8.478226 5.777507 8.570688 1.081153 45 H 9.127083 2.741347 11.320246 2.164144 9.570416 46 H 7.298238 4.026474 8.742693 2.147549 6.978008 47 H 10.871422 5.079607 13.145591 3.409910 10.936985 48 H 9.411574 5.892242 11.021969 3.410703 8.778525 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811243 6.131957 8.076766 7.510303 8.385451 33 H 5.716828 4.881143 6.806477 6.118997 6.982063 34 H 7.005511 6.401276 8.222818 7.712966 8.537667 35 H 6.182645 4.658037 7.120305 5.838374 6.975640 36 H 7.659286 6.337896 8.712967 7.571467 8.677679 37 H 6.512141 5.578459 7.609206 6.822872 7.747795 38 H 6.868392 5.147571 7.712154 6.221522 7.433769 39 H 8.701831 6.876634 9.572257 7.940957 9.237191 40 H 11.144823 10.183102 12.369349 11.506579 12.538429 41 H 11.132192 9.361912 12.046646 10.424373 11.727798 42 H 9.263473 8.506296 10.389164 9.717884 10.598484 43 H 2.930087 4.310249 4.261862 5.311689 5.293933 44 H 9.745286 8.179789 10.467755 9.021928 10.139069 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295753 3.306842 0.000000 34 H 9.899843 2.580936 1.778833 0.000000 35 H 8.215296 3.061753 4.278840 4.722917 0.000000 36 H 9.952643 2.503040 4.740264 4.524238 1.775893 37 H 9.054288 2.485512 4.903847 4.855916 1.774415 38 H 8.597617 4.033056 2.560415 3.472967 3.480695 39 H 10.376849 4.299985 4.507261 4.624587 3.483937 40 H 13.887838 4.520672 6.126478 4.665777 6.465101 41 H 12.858145 5.798295 6.571792 6.165767 5.526664 42 H 11.880030 4.722943 3.644494 2.545670 6.708021 43 H 6.628311 5.173742 4.587989 5.247678 5.931136 44 H 11.127751 6.856602 4.778548 5.183767 7.046710 45 H 4.583596 6.844428 5.935877 7.032731 6.641480 46 H 4.599187 5.558214 4.377771 5.886572 3.815856 47 H 2.672600 8.958695 7.704818 9.070965 8.136041 48 H 2.673289 8.038517 6.602092 8.237514 6.064615 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818356 0.000000 39 H 3.115725 4.659055 2.402311 0.000000 40 H 4.978543 6.192732 6.007489 4.954014 0.000000 41 H 4.495360 6.265502 4.738741 2.502602 4.302423 42 H 6.196424 7.013973 4.498291 5.230513 4.220467 43 H 6.849894 5.676923 6.556544 8.259591 9.368170 44 H 7.089119 8.242356 3.652965 4.475312 6.711774 45 H 7.968181 6.712081 7.407107 9.221829 11.202926 46 H 5.510537 4.979337 4.222137 5.847608 9.407384 47 H 9.698091 8.517435 8.749425 10.635282 13.285126 48 H 7.819015 7.243633 6.302747 7.904248 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995978 0.000000 43 H 10.430399 7.574244 0.000000 44 H 5.422339 4.165623 9.274275 0.000000 45 H 11.588949 9.326845 2.285489 10.236630 0.000000 46 H 8.331791 7.907968 4.774917 7.380453 4.298010 47 H 13.104225 11.229807 4.720157 11.421514 2.460728 48 H 10.349793 10.106317 6.331258 8.969528 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0575040781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0032073878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3252 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000907 -0.000001408 -0.000001070 2 9 0.000000581 -0.000000854 0.000000682 3 9 -0.000000567 0.000000906 0.000001935 4 8 -0.000000322 0.000000622 0.000000469 5 7 0.000000181 -0.000000463 0.000002021 6 7 0.000000081 -0.000000171 -0.000001100 7 7 0.000000042 0.000000216 0.000001948 8 7 0.000000397 -0.000000524 0.000003151 9 7 -0.000000612 0.000000667 -0.000002441 10 6 -0.000000115 0.000000120 0.000000349 11 6 0.000000124 -0.000000264 -0.000000560 12 6 0.000000457 -0.000000621 0.000000866 13 6 -0.000000236 0.000000301 0.000000874 14 6 -0.000000395 0.000000485 -0.000000988 15 6 0.000000288 -0.000000414 -0.000000828 16 6 0.000000210 -0.000000135 0.000000962 17 6 -0.000000524 0.000000994 0.000001158 18 6 0.000000350 -0.000000684 -0.000001403 19 6 0.000000086 0.000000014 0.000001380 20 6 -0.000000739 0.000001228 0.000001405 21 6 0.000000482 -0.000000407 0.000002325 22 6 0.000000760 -0.000001283 -0.000001430 23 6 -0.000000391 0.000000686 0.000001670 24 6 0.000000197 -0.000000351 -0.000001644 25 6 -0.000000174 0.000000470 0.000002917 26 6 0.000000430 -0.000000744 -0.000002092 27 6 -0.000000231 0.000000312 -0.000001400 28 6 0.000000197 -0.000000505 -0.000002381 29 6 -0.000000428 0.000000613 -0.000001578 30 6 -0.000000227 0.000000178 -0.000002084 31 6 -0.000000427 0.000000462 -0.000002259 32 1 0.000000335 -0.000000533 -0.000000469 33 1 0.000000490 -0.000000605 0.000000686 34 1 0.000000693 -0.000001009 0.000000844 35 1 -0.000000609 0.000000857 -0.000001048 36 1 -0.000000503 0.000000721 -0.000000754 37 1 -0.000000273 0.000000286 -0.000001670 38 1 -0.000000453 0.000000666 0.000001022 39 1 -0.000000873 0.000001380 0.000000972 40 1 0.000000302 -0.000000365 0.000001444 41 1 -0.000001083 0.000001749 0.000001657 42 1 0.000000885 -0.000001072 0.000002268 43 1 0.000001090 -0.000001793 -0.000001684 44 1 -0.000000291 0.000000657 0.000003287 45 1 0.000000780 -0.000001326 -0.000002294 46 1 -0.000000486 0.000000659 -0.000001064 47 1 0.000000433 -0.000000848 -0.000002640 48 1 -0.000000820 0.000001131 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001112 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 0.000000039 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= -7.28D-11 DEPred=-4.59D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.43131229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.161847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645127 2.625605 2 9 0 -3.560383 -0.997028 1.758464 3 9 0 -6.956536 -0.901362 -1.468946 4 8 0 -0.770052 0.266337 -1.211782 5 7 0 -2.127423 1.985371 0.758440 6 7 0 1.553466 -1.072883 0.258505 7 7 0 -1.847163 2.694289 -0.356570 8 7 0 -3.715139 3.485897 0.629588 9 7 0 8.604806 0.948083 -1.738064 10 6 0 -1.495740 -0.219740 -0.106952 11 6 0 -0.874990 -1.587782 0.300831 12 6 0 -1.371154 0.792305 1.060042 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802826 -2.540057 -0.894119 15 6 0 0.486436 -1.413591 0.912340 16 6 0 -3.933701 -0.792080 0.472930 17 6 0 -3.419118 -0.218001 -1.772634 18 6 0 2.652044 -0.969272 1.079841 19 6 0 -5.274919 -0.960554 0.168009 20 6 0 -4.754760 -0.376493 -2.130783 21 6 0 -3.248283 2.459373 1.322249 22 6 0 2.407038 -1.242422 2.403201 23 6 0 -5.662748 -0.745296 -1.148042 24 6 0 3.938458 -0.572860 0.494677 25 6 0 -2.827859 3.582712 -0.387821 26 6 0 5.135993 -0.650131 1.222199 27 6 0 3.975503 -0.100854 -0.826446 28 6 0 6.337640 -0.258610 0.653760 29 6 0 5.172013 0.291851 -1.406241 30 6 0 6.360801 0.216228 -0.666400 31 6 0 7.597643 0.619462 -1.257422 32 1 0 -1.535684 -2.012691 1.063690 33 1 0 -0.318989 1.059887 1.182464 34 1 0 -1.749384 0.384430 1.996082 35 1 0 -0.130767 -2.138346 -1.653800 36 1 0 -1.793454 -2.675388 -1.336226 37 1 0 -0.427948 -3.516439 -0.576261 38 1 0 -0.979132 1.217324 -1.286371 39 1 0 -2.686996 0.064208 -2.521123 40 1 0 -5.989051 -1.246862 0.931381 41 1 0 -5.092928 -0.218766 -3.149161 42 1 0 -3.672770 2.036717 2.221836 43 1 0 3.089899 -1.218569 3.241063 44 1 0 -2.894435 4.325751 -1.170350 45 1 0 5.135250 -1.030777 2.238673 46 1 0 3.048578 -0.045121 -1.387230 47 1 0 7.260735 -0.322592 1.220846 48 1 0 5.194284 0.658985 -2.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998584 3.456607 6.051018 2.946067 0.000000 6 N 2.562269 5.329830 8.685254 3.058429 4.811631 7 N 5.874077 4.586319 6.346005 2.790431 1.350688 8 N 7.092966 4.625465 5.844531 4.736005 2.188384 9 N 9.346485 12.806287 15.673169 9.414335 11.067485 10 C 3.817427 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112077 6.370909 2.395154 3.813846 12 C 3.594504 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826809 14 C 3.952460 4.125683 6.394051 2.824505 4.996500 15 C 1.749860 4.155262 7.831394 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249444 9.941113 4.299884 5.628189 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389891 4.115561 2.358248 4.139528 4.563870 21 C 5.881050 3.497771 5.730310 4.168015 1.341226 22 C 1.713114 6.007164 10.138361 5.043644 5.803897 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616409 11.075406 5.078023 6.588553 25 C 7.018630 5.110494 6.190454 3.988963 2.087109 26 C 4.704941 8.719798 12.390910 6.453336 7.740682 27 C 4.966002 8.017136 10.980123 4.775312 6.641529 28 C 6.079131 9.986816 13.477913 7.367164 8.758065 29 C 6.285009 9.377170 12.187263 5.945301 7.799719 30 C 6.760638 10.285031 13.388224 7.151854 8.786921 31 C 8.185520 11.670911 14.634950 8.375267 10.025284 32 H 2.798283 2.369322 6.085633 3.310276 4.053127 33 H 3.249182 3.881922 7.411715 2.562341 2.075272 34 H 3.285819 2.290111 6.385461 3.356103 2.058563 35 H 4.398231 4.970756 6.939410 2.527165 5.177893 36 H 4.823026 3.939040 5.460970 3.117143 5.120726 37 H 3.893263 4.648711 7.089285 3.851014 5.910969 38 H 5.148865 4.564782 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330216 3.841812 40 H 6.966790 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600403 4.761935 5.377899 42 H 5.774126 3.070986 5.747808 4.832158 2.128911 43 H 2.450279 6.817143 11.100255 6.077170 6.606746 44 H 7.961943 6.111745 6.626654 4.581873 3.128245 45 H 4.438191 8.708948 12.648102 6.961374 8.002165 46 H 4.890285 7.381049 10.042018 3.835325 5.959680 47 H 6.784024 10.855436 14.481048 8.411781 9.678741 48 H 7.108608 9.844174 12.288030 6.099600 8.094199 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976989 2.255767 0.000000 9 N 7.602104 10.686506 12.799505 0.000000 10 C 3.187329 2.945738 4.381777 10.297833 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560167 2.418867 3.596525 10.362116 1.549720 13 C 4.629039 3.311612 4.122957 11.725943 1.531752 14 C 3.005537 5.364511 6.864064 10.068907 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498529 4.146864 4.286420 12.850323 2.570503 17 C 5.439021 3.599682 4.424608 12.080385 2.544383 18 C 1.375573 5.977275 7.784104 6.859462 4.378856 19 C 6.829909 5.038113 4.734649 14.139405 3.860907 20 C 6.781399 4.586028 4.859888 13.430813 3.839489 21 C 6.055178 2.199263 1.323437 12.334717 3.505948 22 C 2.314530 6.419677 7.936231 7.769216 4.751675 23 C 7.359309 5.197679 4.985593 14.379803 4.327127 24 C 2.448262 6.698678 8.664252 5.391958 5.478791 25 C 6.425598 1.323645 1.353426 11.809752 4.038820 26 C 3.733889 7.902033 9.787771 4.832195 6.777298 27 C 2.826345 6.475882 8.609924 4.833400 5.519629 28 C 4.869044 8.759645 10.727548 3.509554 7.870327 29 C 4.210435 7.492819 9.660642 3.510672 6.812401 30 C 5.062384 8.579478 10.672155 2.592225 7.888491 31 C 6.457101 9.711890 11.821857 1.163351 9.204209 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984710 2.715735 4.210111 9.390213 2.164436 34 H 4.006464 3.298482 3.917984 11.021379 2.202750 35 H 2.762021 5.289913 7.049375 9.265170 2.817257 36 H 4.038943 5.458575 6.746757 11.018839 2.762237 37 H 3.254812 6.374604 7.828946 10.142603 3.496949 38 H 3.747766 1.949213 4.037704 9.598354 1.929525 39 H 5.196232 3.508266 4.763613 11.353379 2.707017 40 H 7.574469 5.860608 5.259350 14.997479 4.724718 41 H 7.517730 5.178750 5.468251 13.819575 4.711137 42 H 6.390448 3.226984 2.153410 12.946228 3.905677 43 H 3.358199 7.254516 8.675272 7.739527 5.764976 44 H 7.139377 2.102542 2.149113 11.998478 4.873259 45 H 4.092922 8.328595 10.065728 5.636323 7.080237 46 H 2.449510 5.703937 7.891990 5.655193 4.724450 47 H 5.836263 9.723354 11.632884 3.489455 8.857171 48 H 4.844465 7.616603 9.834339 3.491472 7.135328 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837529 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664611 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371226 2.449705 4.860305 5.826877 20 C 4.736304 4.795439 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399574 5.990563 5.395925 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186953 6.519529 24 C 4.923101 5.511379 6.978105 5.317743 3.577390 25 C 5.569735 3.464775 4.004747 6.468801 6.134983 26 C 6.153050 6.667075 8.284598 6.581808 4.721998 27 C 5.197018 5.739627 6.963623 5.365326 4.113422 28 C 7.342567 7.790700 9.377598 7.654227 5.969710 29 C 6.558457 7.010424 8.228377 6.631792 5.498998 30 C 7.519751 7.943274 9.356033 7.678966 6.297372 31 C 8.893008 9.264979 10.649477 8.982340 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863491 4.219225 3.066964 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169428 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416604 2.705444 3.781912 3.728798 39 H 3.738430 3.884109 2.130352 3.602699 4.903390 40 H 5.164053 5.049725 3.426894 5.648162 6.477661 41 H 5.618510 5.708875 3.426470 5.373880 7.003764 42 H 4.965363 2.862824 3.707337 6.236395 5.560432 43 H 4.949912 5.357375 7.149927 5.830898 3.498429 44 H 6.419689 4.447502 4.797093 7.182649 6.979107 45 H 6.339438 6.859016 8.567874 6.881356 4.849451 46 H 4.541336 5.120982 6.101638 4.615319 3.704767 47 H 8.284754 8.705077 10.370771 8.626195 6.868521 48 H 7.023326 7.435374 8.466948 6.967786 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749817 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095829 6.828486 4.139496 4.715404 22 C 6.643321 7.240934 1.373288 8.005498 8.520457 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875240 7.707175 1.467795 9.227315 9.083151 25 C 4.593754 4.088118 7.273508 5.190214 4.735627 26 C 9.101698 9.074453 2.508411 10.468753 10.447218 27 C 8.044979 7.455832 2.477827 9.343358 8.831465 28 C 10.286775 10.054023 3.777593 11.643892 11.437173 29 C 9.360567 8.614042 3.757829 10.638852 9.975593 30 C 10.406322 9.851859 4.267277 11.724805 11.227263 31 C 11.745572 11.060552 5.696124 13.047267 12.423226 32 H 2.754882 3.848762 4.315791 3.986366 4.821229 33 H 4.123029 4.469498 3.599312 5.447252 5.719865 34 H 2.911256 4.165832 4.695164 4.192879 5.161618 35 H 4.560451 3.809868 4.072292 5.582874 4.971212 36 H 3.376470 2.978588 5.339537 4.162208 3.832176 37 H 4.562152 4.610651 4.326324 5.529883 5.567503 38 H 3.982752 2.872306 4.854441 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335993 4.593896 7.095308 3.970985 5.093091 43 H 7.561443 8.276811 2.219177 8.915179 9.544867 44 H 5.474727 4.613429 7.991499 5.950037 5.147266 45 H 9.242332 9.483059 2.740983 10.614340 10.832014 46 H 7.264321 6.481475 2.664157 8.516888 7.845684 47 H 11.229212 11.091940 4.655976 12.595956 12.474311 48 H 9.686972 8.682654 4.627605 10.907021 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845027 0.000000 23 C 4.711887 8.830622 0.000000 24 C 7.844014 2.536932 9.742248 0.000000 25 C 2.088776 7.646951 5.229358 7.989407 0.000000 26 C 8.942881 3.031958 11.056216 1.403336 9.161445 27 C 7.959569 3.767477 9.665123 1.403399 7.748986 28 C 9.986202 4.413396 12.144656 2.424900 9.992348 29 C 9.112859 4.950851 10.887349 2.425464 8.710045 30 C 10.065830 5.213670 12.071546 2.799734 9.789907 31 C 11.299296 6.618849 13.330885 4.228608 10.873277 32 H 4.795749 4.234697 4.850845 5.688859 5.923271 33 H 3.249441 3.771213 6.102926 4.611373 3.889071 34 H 2.646911 4.481990 5.145504 5.960047 4.132204 35 H 6.301967 4.868510 5.727057 4.860585 6.450388 36 H 5.962364 5.803519 4.328060 6.373981 6.413523 37 H 6.875242 4.699520 5.950570 5.373738 7.496200 38 H 3.673776 5.579376 5.080085 5.528073 3.133726 39 H 4.563262 7.204542 3.375758 7.307363 4.117121 40 H 4.626096 8.524117 2.163803 9.959940 5.920998 41 H 5.528893 9.387550 2.146254 9.745198 5.216011 42 H 1.080780 6.910117 4.801634 8.229445 3.148696 43 H 7.575068 1.081149 9.802911 2.946120 8.440436 44 H 3.133947 8.478233 5.777506 8.570713 1.081153 45 H 9.127136 2.741351 11.320251 2.164144 9.570468 46 H 7.298234 4.026471 8.742691 2.147550 6.978001 47 H 10.871480 5.079609 13.145597 3.409910 10.937044 48 H 9.411587 5.892240 11.021969 3.410703 8.778537 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131959 8.076762 7.510305 8.385450 33 H 5.716867 4.881158 6.806517 6.119017 6.982095 34 H 7.005543 6.401289 8.222852 7.712983 8.537693 35 H 6.182631 4.658041 7.120291 5.838375 6.975632 36 H 7.659272 6.337899 8.712953 7.571469 8.677672 37 H 6.512114 5.578459 7.609178 6.822866 7.747777 38 H 6.868412 5.147576 7.712176 6.221532 7.433786 39 H 8.701834 6.876633 9.572260 7.940958 9.237194 40 H 11.144831 10.183105 12.369358 11.506583 12.538436 41 H 11.132193 9.361910 12.046647 10.424371 11.727798 42 H 9.263517 8.506311 10.389211 9.717905 10.598521 43 H 2.930091 4.310245 4.261864 5.311685 5.293932 44 H 9.745331 8.179801 10.467805 9.021949 10.139109 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306840 0.000000 34 H 9.899871 2.580933 1.778833 0.000000 35 H 8.215287 3.061753 4.278845 4.722918 0.000000 36 H 9.952635 2.503039 4.740266 4.524235 1.775893 37 H 9.054268 2.485513 4.903850 4.855916 1.774415 38 H 8.597637 4.033055 2.560415 3.472967 3.480696 39 H 10.376852 4.299990 4.507260 4.624586 3.483935 40 H 13.887846 4.520671 6.126478 4.665777 6.465090 41 H 12.858146 5.798299 6.571791 6.165766 5.526657 42 H 11.880070 4.722938 3.644495 2.545669 6.708017 43 H 6.628309 5.173742 4.587996 5.247689 5.931135 44 H 11.127796 6.856602 4.778549 5.183768 7.046710 45 H 4.583596 6.844421 5.935922 7.032769 6.641460 46 H 4.599187 5.558219 4.377770 5.886574 3.815872 47 H 2.672600 8.958690 7.704864 9.071004 8.136023 48 H 2.673289 8.038520 6.602105 8.237525 6.064621 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115732 4.659058 2.402309 0.000000 40 H 4.978530 6.192723 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738740 2.502602 4.302423 42 H 6.196415 7.013968 4.498289 5.230506 4.220464 43 H 6.849893 5.676920 6.556543 8.259590 9.368178 44 H 7.089120 8.242357 3.652966 4.475306 6.711777 45 H 7.968160 6.712045 7.407129 9.221832 11.202936 46 H 5.510551 4.979352 4.222131 5.847604 9.407383 47 H 9.698072 8.517400 8.749451 10.635286 13.285138 48 H 7.819022 7.243636 6.302752 7.904247 11.831332 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430400 7.574259 0.000000 44 H 5.422334 4.165623 9.274282 0.000000 45 H 11.588950 9.326898 2.285500 10.236682 0.000000 46 H 8.331787 7.907966 4.774912 7.380444 4.298010 47 H 13.104227 11.229865 4.720161 11.421575 2.460728 48 H 10.349790 10.106330 6.331253 8.969539 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568877086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025910074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000862 -0.000001389 -0.000001119 2 9 0.000000605 -0.000000837 0.000000785 3 9 -0.000000444 0.000000926 0.000001988 4 8 -0.000000488 0.000000650 0.000000437 5 7 0.000000476 -0.000000279 0.000001649 6 7 0.000000036 -0.000000207 -0.000001060 7 7 -0.000000079 0.000000277 0.000002170 8 7 0.000000320 -0.000000016 0.000003230 9 7 -0.000000460 0.000000736 -0.000002501 10 6 0.000000064 0.000000041 0.000000412 11 6 0.000000012 -0.000000059 -0.000000412 12 6 0.000000340 -0.000000495 0.000000962 13 6 -0.000000104 0.000000291 0.000000834 14 6 -0.000000313 0.000000476 -0.000001052 15 6 0.000000297 -0.000000599 -0.000000954 16 6 0.000000106 -0.000000205 0.000000964 17 6 -0.000000677 0.000000981 0.000001042 18 6 0.000000364 -0.000000600 -0.000001398 19 6 0.000000058 0.000000028 0.000001356 20 6 -0.000000710 0.000001198 0.000001517 21 6 0.000000421 -0.000000767 0.000002447 22 6 0.000000860 -0.000001363 -0.000001460 23 6 -0.000000483 0.000000740 0.000001498 24 6 0.000000161 -0.000000374 -0.000001627 25 6 0.000000002 0.000000007 0.000002741 26 6 0.000000448 -0.000000795 -0.000002070 27 6 -0.000000274 0.000000359 -0.000001466 28 6 0.000000292 -0.000000439 -0.000002397 29 6 -0.000000352 0.000000576 -0.000001568 30 6 -0.000000098 0.000000231 -0.000002111 31 6 -0.000000741 0.000000341 -0.000002130 32 1 0.000000331 -0.000000531 -0.000000522 33 1 0.000000412 -0.000000645 0.000000685 34 1 0.000000727 -0.000001008 0.000000844 35 1 -0.000000616 0.000000839 -0.000001044 36 1 -0.000000522 0.000000729 -0.000000743 37 1 -0.000000270 0.000000307 -0.000001650 38 1 -0.000000370 0.000000679 0.000000945 39 1 -0.000000848 0.000001355 0.000000994 40 1 0.000000292 -0.000000355 0.000001439 41 1 -0.000001084 0.000001744 0.000001687 42 1 0.000000800 -0.000001107 0.000002421 43 1 0.000001113 -0.000001758 -0.000001659 44 1 -0.000000285 0.000000669 0.000003277 45 1 0.000000736 -0.000001272 -0.000002274 46 1 -0.000000469 0.000000611 -0.000001035 47 1 0.000000379 -0.000000799 -0.000002663 48 1 -0.000000828 0.000001107 -0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000044 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= 8.64D-12 DEPred=-7.16D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.21468653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 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0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96346 -0.00000 0.00000 -0.00004 -0.00004 -2.96350 D90 0.18047 -0.00000 0.00000 -0.00004 -0.00004 0.18044 D91 0.19367 -0.00000 0.00000 -0.00004 -0.00004 0.19363 D92 -2.94558 -0.00000 0.00000 -0.00004 -0.00004 -2.94562 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000024 0.000004 NO Predicted change in Energy=-9.817564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756845 -1.645150 2.625596 2 9 0 -3.560381 -0.997024 1.758466 3 9 0 -6.956542 -0.901340 -1.468937 4 8 0 -0.770052 0.266328 -1.211788 5 7 0 -2.127408 1.985366 0.758443 6 7 0 1.553463 -1.072894 0.258500 7 7 0 -1.847149 2.694284 -0.356568 8 7 0 -3.715117 3.485900 0.629600 9 7 0 8.604796 0.948110 -1.738055 10 6 0 -1.495738 -0.219747 -0.106956 11 6 0 -0.874993 -1.587792 0.300822 12 6 0 -1.371144 0.792296 1.060039 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802831 -2.540063 -0.894131 15 6 0 0.486434 -1.413608 0.912332 16 6 0 -3.933701 -0.792074 0.472932 17 6 0 -3.419121 -0.217999 -1.772634 18 6 0 2.652040 -0.969282 1.079838 19 6 0 -5.274921 -0.960541 0.168014 20 6 0 -4.754764 -0.376484 -2.130779 21 6 0 -3.248264 2.459372 1.322257 22 6 0 2.407033 -1.242439 2.403196 23 6 0 -5.662752 -0.745281 -1.148036 24 6 0 3.938453 -0.572862 0.494677 25 6 0 -2.827842 3.582711 -0.387814 26 6 0 5.135982 -0.650090 1.222214 27 6 0 3.975504 -0.100890 -0.826459 28 6 0 6.337628 -0.258561 0.653777 29 6 0 5.172012 0.291821 -1.406251 30 6 0 6.360794 0.216241 -0.666396 31 6 0 7.597634 0.619483 -1.257415 32 1 0 -1.535689 -2.012702 1.063679 33 1 0 -0.318977 1.059872 1.182458 34 1 0 -1.749372 0.384420 1.996080 35 1 0 -0.130770 -2.138352 -1.653810 36 1 0 -1.793459 -2.675389 -1.336239 37 1 0 -0.427958 -3.516448 -0.576275 38 1 0 -0.979129 1.217317 -1.286376 39 1 0 -2.686999 0.064206 -2.521124 40 1 0 -5.989053 -1.246845 0.931388 41 1 0 -5.092934 -0.218755 -3.149157 42 1 0 -3.672749 2.036717 2.221846 43 1 0 3.089893 -1.218589 3.241059 44 1 0 -2.894417 4.325752 -1.170341 45 1 0 5.135235 -1.030704 2.238699 46 1 0 3.048583 -0.045190 -1.387254 47 1 0 7.260717 -0.322508 1.220876 48 1 0 5.194287 0.658927 -2.427389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550899 4.266662 6.300970 0.000000 5 N 4.998582 3.456604 6.051018 2.946067 0.000000 6 N 2.562269 5.329827 8.685255 3.058429 4.811622 7 N 5.874077 4.586315 6.346004 2.790431 1.350688 8 N 7.092963 4.625462 5.844533 4.736007 2.188384 9 N 9.346485 12.806278 15.673166 9.414328 11.067457 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370910 2.395154 3.813846 12 C 3.594503 2.912426 6.360879 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423248 2.826811 14 C 3.952460 4.125691 6.394057 2.824502 4.996500 15 C 1.749860 4.155261 7.831394 2.985435 4.290556 16 C 5.230958 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615595 2.750761 3.595788 18 C 2.537308 6.249438 9.941112 4.299883 5.628175 19 C 6.549092 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563873 21 C 5.881046 3.497767 5.730312 4.168016 1.341226 22 C 1.713114 6.007157 10.138357 5.043645 5.803886 23 C 7.500752 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616403 11.075404 5.078020 6.588533 25 C 7.018629 5.110490 6.190452 3.988963 2.087109 26 C 4.704941 8.719786 12.390906 6.453327 7.740643 27 C 4.966003 8.017135 10.980124 4.775315 6.641529 28 C 6.079131 9.986804 13.477909 7.367154 8.758025 29 C 6.285011 9.377167 12.187263 5.945301 7.799714 30 C 6.760639 10.285023 13.388222 7.151848 8.786896 31 C 8.185520 11.670902 14.634947 8.375260 10.025257 32 H 2.798284 2.369327 6.085632 3.310276 4.053128 33 H 3.249182 3.881921 7.411714 2.562341 2.075271 34 H 3.285814 2.290111 6.385463 3.356103 2.058564 35 H 4.398230 4.970763 6.939419 2.527163 5.177893 36 H 4.823026 3.939050 5.460977 3.117138 5.120727 37 H 3.893262 4.648718 7.089290 3.851013 5.910969 38 H 5.148869 4.564782 6.344407 0.976553 2.467738 39 H 6.424227 4.494874 4.502040 2.330215 3.841817 40 H 6.966787 2.577773 2.610933 5.841306 5.038789 41 H 8.342799 5.199921 2.600402 4.761934 5.377902 42 H 5.774120 3.070982 5.747813 4.832159 2.128911 43 H 2.450278 6.817135 11.100250 6.077171 6.606735 44 H 7.961942 6.111740 6.626651 4.581873 3.128245 45 H 4.438190 8.708933 12.648097 6.961363 8.002113 46 H 4.890286 7.381053 10.042021 3.835337 5.959703 47 H 6.784024 10.855421 14.481042 8.411768 9.678689 48 H 7.108609 9.844175 12.288031 6.099604 8.094207 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602104 10.686477 12.799470 0.000000 10 C 3.187326 2.945738 4.381778 10.297824 0.000000 11 C 2.482803 4.439980 5.823810 10.022685 1.556649 12 C 3.560158 2.418867 3.596525 10.362094 1.549720 13 C 4.629037 3.311613 4.122960 11.725936 1.531752 14 C 3.005539 5.364510 6.864066 10.068913 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498528 4.146862 4.286420 12.850316 2.570504 17 C 5.439020 3.599685 4.424615 12.080380 2.544383 18 C 1.375573 5.977263 7.784089 6.859462 4.378852 19 C 6.829908 5.038110 4.734648 14.139399 3.860908 20 C 6.781399 4.586029 4.859894 13.430809 3.839489 21 C 6.055169 2.199263 1.323437 12.334685 3.505949 22 C 2.314529 6.419669 7.936218 7.769217 4.751672 23 C 7.359309 5.197678 4.985596 14.379799 4.327128 24 C 2.448262 6.698661 8.664231 5.391958 5.478785 25 C 6.425590 1.323645 1.353426 11.809720 4.038820 26 C 3.733892 7.901994 9.787725 4.832195 6.777286 27 C 2.826342 6.475885 8.609926 4.833400 5.519629 28 C 4.869047 8.759604 10.727500 3.509554 7.870314 29 C 4.210433 7.492816 9.660637 3.510671 6.812398 30 C 5.062384 8.579454 10.672126 2.592225 7.888483 31 C 6.457100 9.711862 11.821824 1.163351 9.204200 32 H 3.327824 4.926441 5.930680 10.929115 2.141651 33 H 2.984698 2.715735 4.210111 9.390187 2.164435 34 H 4.006453 3.298482 3.917984 11.021357 2.202751 35 H 2.762023 5.289912 7.049378 9.265175 2.817258 36 H 4.038944 5.458573 6.746760 11.018844 2.762236 37 H 3.254817 6.374603 7.828948 10.142616 3.496949 38 H 3.747763 1.949214 4.037706 9.598339 1.929526 39 H 5.196232 3.508270 4.763621 11.353375 2.707016 40 H 7.574469 5.860605 5.259347 14.997472 4.724718 41 H 7.517731 5.178752 5.468259 13.819573 4.711136 42 H 6.390438 3.226984 2.153410 12.946196 3.905678 43 H 3.358200 7.254508 8.675258 7.739530 5.764972 44 H 7.139370 2.102542 2.149113 11.998444 4.873259 45 H 4.092928 8.328543 10.065667 5.636322 7.080223 46 H 2.449503 5.703966 7.892017 5.655193 4.724457 47 H 5.836266 9.723302 11.632821 3.489454 8.857156 48 H 4.844461 7.616614 9.834350 3.491472 7.135329 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853118 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837535 4.485194 17 C 3.556422 3.638535 1.395847 3.606760 4.887932 18 C 3.664612 4.391988 5.858029 4.277855 2.217055 19 C 4.446398 4.371226 2.449705 4.860312 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395922 22 C 3.912919 4.496536 6.151303 4.781153 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519529 24 C 4.923101 5.511362 6.978101 5.317748 3.577391 25 C 5.569734 3.464774 4.004747 6.468801 6.134981 26 C 6.153054 6.667044 8.284589 6.581825 4.722000 27 C 5.197014 5.739626 6.963623 5.365318 4.113421 28 C 7.342570 7.790669 9.377589 7.654243 5.969712 29 C 6.558454 7.010418 8.228376 6.631787 5.498997 30 C 7.519751 7.943254 9.356027 7.678971 6.297372 31 C 8.893007 9.264958 10.649470 8.982345 7.707816 32 H 1.094997 2.809822 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863493 4.219226 3.066960 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169427 4.236193 2.690367 1.093214 3.441813 37 H 2.165375 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416606 2.705444 3.781910 3.728800 39 H 3.738428 3.884111 2.130352 3.602695 4.903389 40 H 5.164055 5.049725 3.426894 5.648170 6.477661 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707340 6.236398 5.560429 43 H 4.949912 5.357365 7.149923 5.830900 3.498429 44 H 6.419688 4.447501 4.797092 7.182648 6.979106 45 H 6.339445 6.858975 8.567864 6.881382 4.849456 46 H 4.541329 5.120997 6.101643 4.615296 3.704763 47 H 8.284759 8.705038 10.370760 8.626217 6.868524 48 H 7.023322 7.435377 8.466949 6.967772 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749815 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429735 4.095834 6.828471 4.139496 4.715409 22 C 6.643317 7.240932 1.373288 8.005493 8.520454 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707173 1.467795 9.227311 9.083149 25 C 4.593751 4.088121 7.273496 5.190210 4.735629 26 C 9.101689 9.074448 2.508411 10.468745 10.447214 27 C 8.044978 7.455832 2.477827 9.343358 8.831466 28 C 10.286765 10.054017 3.777594 11.643884 11.437168 29 C 9.360565 8.614042 3.757830 10.638851 9.975593 30 C 10.406315 9.851856 4.267278 11.724800 11.227260 31 C 11.745565 11.060548 5.696124 13.047261 12.423223 32 H 2.754882 3.848759 4.315792 3.986366 4.821225 33 H 4.123028 4.469498 3.599296 5.447252 5.719866 34 H 2.911257 4.165834 4.695150 4.192881 5.161620 35 H 4.560458 3.809872 4.072295 5.582882 4.971217 36 H 3.376478 2.978586 5.339540 4.162218 3.832177 37 H 4.562157 4.610650 4.326332 5.529889 5.567504 38 H 3.982752 2.872306 4.854438 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335994 4.593902 7.095291 3.970987 5.093097 43 H 7.561436 8.276809 2.219177 8.915173 9.544864 44 H 5.474724 4.613431 7.991487 5.950033 5.147266 45 H 9.242320 9.483053 2.740984 10.614331 10.832009 46 H 7.264325 6.481479 2.664157 8.516892 7.845688 47 H 11.229199 11.091933 4.655977 12.595945 12.474306 48 H 9.686973 8.682655 4.627605 10.907022 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845014 0.000000 23 C 4.711890 8.830619 0.000000 24 C 7.843994 2.536932 9.742246 0.000000 25 C 2.088776 7.646942 5.229356 7.989388 0.000000 26 C 8.942838 3.031956 11.056211 1.403336 9.161402 27 C 7.959570 3.767480 9.665124 1.403399 7.748990 28 C 9.986158 4.413395 12.144651 2.424900 9.992303 29 C 9.112853 4.950854 10.887349 2.425464 8.710042 30 C 10.065802 5.213671 12.071543 2.799734 9.789880 31 C 11.299266 6.618850 13.330881 4.228608 10.873246 32 H 4.795751 4.234698 4.850844 5.688860 5.923271 33 H 3.249441 3.771202 6.102926 4.611352 3.889071 34 H 2.646912 4.481977 5.145507 5.960029 4.132204 35 H 6.301969 4.868511 5.727065 4.860590 6.450388 36 H 5.962368 5.803521 4.328066 6.373985 6.413522 37 H 6.875244 4.699525 5.950574 5.373749 7.496200 38 H 3.673778 5.579375 5.080084 5.528065 3.133726 39 H 4.563268 7.204541 3.375758 7.307361 4.117126 40 H 4.626094 8.524112 2.163803 9.959937 5.920993 41 H 5.528898 9.387548 2.146254 9.745197 5.216014 42 H 1.080780 6.910101 4.801638 8.229423 3.148697 43 H 7.575054 1.081149 9.802906 2.946122 8.440426 44 H 3.133947 8.478224 5.777504 8.570695 1.081153 45 H 9.127078 2.741346 11.320246 2.164144 9.570410 46 H 7.298258 4.026475 8.742695 2.147549 6.978031 47 H 10.871423 5.079607 13.145590 3.409910 10.936985 48 H 9.411595 5.892243 11.021971 3.410703 8.778549 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451782 2.452174 1.428874 32 H 6.811244 6.131957 8.076766 7.510302 8.385451 33 H 5.716828 4.881156 6.806479 6.119010 6.982071 34 H 7.005511 6.401285 8.222820 7.712976 8.537673 35 H 6.182647 4.658031 7.120305 5.838367 6.975636 36 H 7.659287 6.337891 8.712967 7.571462 8.677676 37 H 6.512143 5.578450 7.609206 6.822862 7.747790 38 H 6.868392 5.147580 7.712155 6.221531 7.433774 39 H 8.701829 6.876634 9.572255 7.940958 9.237191 40 H 11.144824 10.183105 12.369350 11.506582 12.538431 41 H 11.132190 9.361912 12.046644 10.424372 11.727797 42 H 9.263473 8.506309 10.389167 9.717899 10.598493 43 H 2.930087 4.310251 4.261862 5.311691 5.293934 44 H 9.745287 8.179806 10.467759 9.021947 10.139081 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295761 3.306842 0.000000 34 H 9.899849 2.580936 1.778833 0.000000 35 H 8.215292 3.061753 4.278840 4.722918 0.000000 36 H 9.952639 2.503040 4.740264 4.524238 1.775893 37 H 9.054281 2.485512 4.903847 4.855916 1.774415 38 H 8.597622 4.033056 2.560416 3.472968 3.480695 39 H 10.376848 4.299985 4.507261 4.624588 3.483935 40 H 13.887840 4.520673 6.126478 4.665779 6.465099 41 H 12.858144 5.798295 6.571791 6.165768 5.526661 42 H 11.880040 4.722941 3.644495 2.545669 6.708020 43 H 6.628312 5.173742 4.587986 5.247675 5.931137 44 H 11.127765 6.856601 4.778548 5.183767 7.046710 45 H 4.583595 6.844430 5.935872 7.032727 6.641485 46 H 4.599186 5.558212 4.377789 5.886585 3.815844 47 H 2.672599 8.958696 7.704818 9.070964 8.136043 48 H 2.673289 8.038516 6.602108 8.237526 6.064605 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977282 4.818356 0.000000 39 H 3.115725 4.659054 2.402309 0.000000 40 H 4.978541 6.192731 6.007488 4.954014 0.000000 41 H 4.495359 6.265500 4.738739 2.502602 4.302423 42 H 6.196421 7.013971 4.498292 5.230513 4.220465 43 H 6.849895 5.676925 6.556542 8.259588 9.368171 44 H 7.089118 8.242355 3.652966 4.475311 6.711771 45 H 7.968186 6.712088 7.407104 9.221827 11.202926 46 H 5.510528 4.979323 4.222151 5.847609 9.407387 47 H 9.698093 8.517437 8.749425 10.635280 13.285127 48 H 7.819007 7.243620 6.302759 7.904249 11.831333 41 42 43 44 45 41 H 0.000000 42 H 5.995978 0.000000 43 H 10.430397 7.574242 0.000000 44 H 5.422336 4.165623 9.274273 0.000000 45 H 11.588947 9.326839 2.285487 10.236624 0.000000 46 H 8.331790 7.907986 4.774919 7.380476 4.298010 47 H 13.104223 11.229807 4.720157 11.421514 2.460728 48 H 10.349792 10.106336 6.331260 8.969554 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574690097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031723116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2814 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000897 -0.000001395 -0.000001086 2 9 0.000000579 -0.000000859 0.000000660 3 9 -0.000000633 0.000000899 0.000001921 4 8 -0.000000294 0.000000628 0.000000391 5 7 0.000000106 -0.000000456 0.000001954 6 7 0.000000132 -0.000000152 -0.000001089 7 7 -0.000000030 0.000000074 0.000001901 8 7 0.000000252 -0.000000570 0.000002939 9 7 -0.000000655 0.000000649 -0.000002424 10 6 -0.000000159 0.000000106 0.000000493 11 6 0.000000161 -0.000000231 -0.000000609 12 6 0.000000476 -0.000000559 0.000000845 13 6 -0.000000230 0.000000310 0.000000811 14 6 -0.000000412 0.000000448 -0.000000980 15 6 0.000000271 -0.000000419 -0.000000775 16 6 0.000000219 -0.000000134 0.000001021 17 6 -0.000000530 0.000000999 0.000001148 18 6 0.000000370 -0.000000672 -0.000001362 19 6 0.000000004 0.000000019 0.000001306 20 6 -0.000000789 0.000001210 0.000001429 21 6 0.000000725 -0.000000450 0.000002438 22 6 0.000000762 -0.000001303 -0.000001459 23 6 -0.000000251 0.000000703 0.000001723 24 6 0.000000149 -0.000000358 -0.000001655 25 6 -0.000000047 0.000000599 0.000003103 26 6 0.000000432 -0.000000754 -0.000002100 27 6 -0.000000290 0.000000305 -0.000001363 28 6 0.000000159 -0.000000549 -0.000002254 29 6 -0.000000539 0.000000613 -0.000001619 30 6 -0.000000262 0.000000157 -0.000002043 31 6 -0.000000179 0.000000555 -0.000002381 32 1 0.000000328 -0.000000529 -0.000000460 33 1 0.000000472 -0.000000592 0.000000693 34 1 0.000000685 -0.000001027 0.000000799 35 1 -0.000000603 0.000000867 -0.000001048 36 1 -0.000000508 0.000000717 -0.000000760 37 1 -0.000000272 0.000000285 -0.000001676 38 1 -0.000000435 0.000000693 0.000001067 39 1 -0.000000875 0.000001362 0.000000982 40 1 0.000000324 -0.000000362 0.000001454 41 1 -0.000001083 0.000001750 0.000001654 42 1 0.000000841 -0.000001061 0.000002296 43 1 0.000001098 -0.000001791 -0.000001709 44 1 -0.000000302 0.000000654 0.000003276 45 1 0.000000775 -0.000001339 -0.000002293 46 1 -0.000000475 0.000000660 -0.000001074 47 1 0.000000453 -0.000000847 -0.000002636 48 1 -0.000000817 0.000001146 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001113 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 0.000000047 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.27D-11 DEPred=-9.82D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.83500610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-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 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00001 -0.00001 -3.12440 D3 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 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D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.148823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645134 2.625604 2 9 0 -3.560381 -0.997027 1.758466 3 9 0 -6.956539 -0.901359 -1.468940 4 8 0 -0.770052 0.266331 -1.211785 5 7 0 -2.127418 1.985371 0.758435 6 7 0 1.553465 -1.072885 0.258505 7 7 0 -1.847159 2.694286 -0.356577 8 7 0 -3.715130 3.485901 0.629584 9 7 0 8.604802 0.948095 -1.738059 10 6 0 -1.495740 -0.219743 -0.106954 11 6 0 -0.874991 -1.587785 0.300830 12 6 0 -1.371152 0.792304 1.060038 13 6 0 -2.971509 -0.418700 -0.465824 14 6 0 -0.802828 -2.540061 -0.894119 15 6 0 0.486435 -1.413595 0.912339 16 6 0 -3.933701 -0.792079 0.472931 17 6 0 -3.419120 -0.218003 -1.772634 18 6 0 2.652042 -0.969275 1.079841 19 6 0 -5.274920 -0.960552 0.168013 20 6 0 -4.754763 -0.376494 -2.130780 21 6 0 -3.248275 2.459377 1.322246 22 6 0 2.407037 -1.242428 2.403200 23 6 0 -5.662750 -0.745295 -1.148038 24 6 0 3.938456 -0.572860 0.494678 25 6 0 -2.827851 3.582712 -0.387827 26 6 0 5.135992 -0.650135 1.222199 27 6 0 3.975501 -0.100847 -0.826443 28 6 0 6.337639 -0.258611 0.653760 29 6 0 5.172010 0.291862 -1.406236 30 6 0 6.360799 0.216234 -0.666397 31 6 0 7.597640 0.619472 -1.257418 32 1 0 -1.535686 -2.012693 1.063689 33 1 0 -0.318985 1.059884 1.182460 34 1 0 -1.749381 0.384430 1.996079 35 1 0 -0.130768 -2.138351 -1.653800 36 1 0 -1.793456 -2.675391 -1.336226 37 1 0 -0.427951 -3.516443 -0.576259 38 1 0 -0.979131 1.217320 -1.286375 39 1 0 -2.686999 0.064204 -2.521124 40 1 0 -5.989050 -1.246858 0.931387 41 1 0 -5.092933 -0.218767 -3.149159 42 1 0 -3.672762 2.036724 2.221835 43 1 0 3.089899 -1.218575 3.241062 44 1 0 -2.894427 4.325750 -1.170357 45 1 0 5.135250 -1.030787 2.238670 46 1 0 3.048575 -0.045111 -1.387226 47 1 0 7.260734 -0.322596 1.220846 48 1 0 5.194280 0.659000 -2.427362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550899 4.266662 6.300971 0.000000 5 N 4.998587 3.456608 6.051018 2.946066 0.000000 6 N 2.562269 5.329827 8.685254 3.058429 4.811627 7 N 5.874080 4.586320 6.346005 2.790430 1.350688 8 N 7.092969 4.625469 5.844535 4.736006 2.188384 9 N 9.346485 12.806283 15.673169 9.414333 11.067474 10 C 3.817429 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112076 6.370910 2.395154 3.813846 12 C 3.594507 2.912427 6.360878 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952459 4.125683 6.394054 2.824504 4.996500 15 C 1.749860 4.155260 7.831394 2.985434 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249441 9.941113 4.299885 5.628186 19 C 6.549094 2.338913 2.347543 4.868564 4.351301 20 C 7.389891 4.115561 2.358248 4.139528 4.563870 21 C 5.881052 3.497775 5.730313 4.168016 1.341225 22 C 1.713114 6.007161 10.138360 5.043647 5.803897 23 C 7.500754 3.595982 1.342097 4.996593 4.856927 24 C 3.976587 7.616406 11.075406 5.078023 6.588547 25 C 7.018633 5.110497 6.190457 3.988963 2.087109 26 C 4.704941 8.719795 12.390910 6.453337 7.740678 27 C 4.966002 8.017132 10.980123 4.775310 6.641518 28 C 6.079131 9.986813 13.477913 7.367164 8.758059 29 C 6.285009 9.377165 12.187264 5.945298 7.799707 30 C 6.760638 10.285027 13.388225 7.151853 8.786912 31 C 8.185520 11.670907 14.634951 8.375265 10.025273 32 H 2.798283 2.369321 6.085632 3.310276 4.053127 33 H 3.249185 3.881921 7.411714 2.562342 2.075272 34 H 3.285821 2.290110 6.385460 3.356103 2.058563 35 H 4.398230 4.970757 6.939414 2.527164 5.177893 36 H 4.823025 3.939041 5.460973 3.117142 5.120726 37 H 3.893260 4.648711 7.089287 3.851014 5.910969 38 H 5.148868 4.564782 6.344410 0.976553 2.467735 39 H 6.424229 4.494874 4.502041 2.330216 3.841812 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342802 5.199921 2.600402 4.761935 5.377898 42 H 5.774128 3.070991 5.747812 4.832159 2.128911 43 H 2.450279 6.817140 11.100255 6.077172 6.606747 44 H 7.961946 6.111747 6.626657 4.581873 3.128245 45 H 4.438191 8.708946 12.648101 6.961376 8.002165 46 H 4.890284 7.381044 10.042018 3.835321 5.959666 47 H 6.784024 10.855433 14.481048 8.411781 9.678736 48 H 7.108607 9.844169 12.288030 6.099596 8.094185 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255767 0.000000 9 N 7.602104 10.686494 12.799490 0.000000 10 C 3.187328 2.945738 4.381778 10.297830 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560163 2.418867 3.596525 10.362108 1.549720 13 C 4.629038 3.311612 4.122960 11.725941 1.531752 14 C 3.005538 5.364510 6.864066 10.068911 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498528 4.146864 4.286423 12.850320 2.570503 17 C 5.439021 3.599682 4.424611 12.080385 2.544383 18 C 1.375573 5.977272 7.784100 6.859462 4.378856 19 C 6.829908 5.038113 4.734653 14.139403 3.860907 20 C 6.781399 4.586027 4.859891 13.430813 3.839489 21 C 6.055174 2.199263 1.323437 12.334703 3.505949 22 C 2.314530 6.419678 7.936230 7.769216 4.751676 23 C 7.359309 5.197678 4.985597 14.379803 4.327127 24 C 2.448262 6.698673 8.664244 5.391958 5.478790 25 C 6.425594 1.323645 1.353425 11.809738 4.038821 26 C 3.733889 7.902030 9.787766 4.832195 6.777297 27 C 2.826345 6.475870 8.609912 4.833400 5.519626 28 C 4.869044 8.759640 10.727541 3.509554 7.870325 29 C 4.210435 7.492807 9.660627 3.510671 6.812397 30 C 5.062384 8.579469 10.672143 2.592225 7.888488 31 C 6.457101 9.711879 11.821843 1.163351 9.204206 32 H 3.327824 4.926441 5.930680 10.929115 2.141651 33 H 2.984705 2.715735 4.210111 9.390203 2.164436 34 H 4.006460 3.298482 3.917984 11.021371 2.202750 35 H 2.762023 5.289912 7.049376 9.265174 2.817257 36 H 4.038944 5.458574 6.746760 11.018843 2.762237 37 H 3.254815 6.374603 7.828948 10.142609 3.496949 38 H 3.747763 1.949211 4.037704 9.598347 1.929525 39 H 5.196233 3.508265 4.763614 11.353380 2.707017 40 H 7.574468 5.860609 5.259354 14.997476 4.724717 41 H 7.517731 5.178749 5.468254 13.819577 4.711137 42 H 6.390444 3.226984 2.153410 12.946214 3.905679 43 H 3.358199 7.254517 8.675271 7.739527 5.764977 44 H 7.139373 2.102542 2.149113 11.998463 4.873260 45 H 4.092922 8.328595 10.065727 5.636323 7.080237 46 H 2.449510 5.703923 7.891975 5.655193 4.724445 47 H 5.836262 9.723351 11.632878 3.489455 8.857170 48 H 4.844465 7.616586 9.834321 3.491472 7.135324 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837530 4.485194 17 C 3.556424 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391997 5.858032 4.277852 2.217055 19 C 4.446396 4.371226 2.449705 4.860307 5.826876 20 C 4.736305 4.795439 2.440053 4.672060 6.148684 21 C 4.801593 2.524179 3.399577 5.990565 5.395925 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186955 6.519529 24 C 4.923101 5.511374 6.978104 5.317744 3.577390 25 C 5.569736 3.464775 4.004749 6.468803 6.134983 26 C 6.153050 6.667072 8.284597 6.581808 4.721998 27 C 5.197018 5.739618 6.963621 5.365330 4.113423 28 C 7.342567 7.790695 9.377597 7.654228 5.969710 29 C 6.558457 7.010414 8.228375 6.631797 5.498998 30 C 7.519751 7.943267 9.356032 7.678969 6.297372 31 C 8.893008 9.264971 10.649475 8.982343 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615294 34 H 2.743731 1.088849 2.863490 4.219225 3.066963 35 H 2.162769 4.182369 3.526797 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416603 2.705445 3.781912 3.728798 39 H 3.738431 3.884109 2.130352 3.602700 4.903391 40 H 5.164052 5.049725 3.426894 5.648163 6.477660 41 H 5.618511 5.708875 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707340 6.236397 5.560432 43 H 4.949912 5.357375 7.149927 5.830898 3.498429 44 H 6.419689 4.447502 4.797094 7.182650 6.979107 45 H 6.339437 6.859015 8.567874 6.881354 4.849450 46 H 4.541337 5.120971 6.101635 4.615325 3.704767 47 H 8.284754 8.705074 10.370771 8.626196 6.868521 48 H 7.023327 7.435363 8.466946 6.967792 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749818 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429739 4.095832 6.828482 4.139500 4.715407 22 C 6.643320 7.240935 1.373287 8.005497 8.520457 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875238 7.707176 1.467795 9.227313 9.083152 25 C 4.593757 4.088120 7.273505 5.190217 4.735630 26 C 9.101696 9.074454 2.508410 10.468751 10.447219 27 C 8.044976 7.455832 2.477827 9.343356 8.831465 28 C 10.286773 10.054024 3.777593 11.643891 11.437174 29 C 9.360564 8.614042 3.757829 10.638850 9.975594 30 C 10.406319 9.851860 4.267277 11.724803 11.227264 31 C 11.745569 11.060553 5.696124 13.047265 12.423227 32 H 2.754881 3.848762 4.315791 3.986365 4.821228 33 H 4.123028 4.469498 3.599308 5.447252 5.719866 34 H 2.911254 4.165831 4.695161 4.192878 5.161617 35 H 4.560453 3.809871 4.072293 5.582876 4.971215 36 H 3.376472 2.978589 5.339538 4.162211 3.832178 37 H 4.562153 4.610652 4.326326 5.529885 5.567505 38 H 3.982753 2.872307 4.854441 5.031120 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335997 4.593899 7.095303 3.970990 5.093094 43 H 7.561441 8.276812 2.219177 8.915178 9.544868 44 H 5.474729 4.613430 7.991496 5.950040 5.147268 45 H 9.242330 9.483060 2.740983 10.614339 10.832015 46 H 7.264318 6.481474 2.664158 8.516886 7.845684 47 H 11.229210 11.091941 4.655976 12.595954 12.474312 48 H 9.686968 8.682653 4.627605 10.907019 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845026 0.000000 23 C 4.711890 8.830622 0.000000 24 C 7.844007 2.536932 9.742248 0.000000 25 C 2.088776 7.646951 5.229361 7.989400 0.000000 26 C 8.942876 3.031959 11.056216 1.403336 9.161440 27 C 7.959557 3.767476 9.665123 1.403399 7.748973 28 C 9.986195 4.413396 12.144656 2.424900 9.992341 29 C 9.112845 4.950851 10.887349 2.425464 8.710031 30 C 10.065818 5.213670 12.071546 2.799734 9.789896 31 C 11.299283 6.618848 13.330885 4.228608 10.873263 32 H 4.795751 4.234697 4.850844 5.688859 5.923272 33 H 3.249440 3.771213 6.102926 4.611367 3.889071 34 H 2.646911 4.481989 5.145503 5.960042 4.132204 35 H 6.301969 4.868510 5.727060 4.860587 6.450389 36 H 5.962367 5.803518 4.328062 6.373983 6.413524 37 H 6.875244 4.699519 5.950572 5.373742 7.496201 38 H 3.673776 5.579377 5.080086 5.528070 3.133726 39 H 4.563264 7.204544 3.375758 7.307364 4.117122 40 H 4.626100 8.524115 2.163803 9.959938 5.921001 41 H 5.528895 9.387551 2.146254 9.745199 5.216013 42 H 1.080780 6.910115 4.801637 8.229438 3.148696 43 H 7.575067 1.081149 9.802910 2.946120 8.440436 44 H 3.133947 8.478233 5.777509 8.570707 1.081153 45 H 9.127134 2.741351 11.320251 2.164144 9.570467 46 H 7.298220 4.026470 8.742690 2.147550 6.977986 47 H 10.871474 5.079609 13.145597 3.409910 10.937039 48 H 9.411570 5.892239 11.021969 3.410703 8.778518 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076762 7.510305 8.385450 33 H 5.716863 4.881147 6.806511 6.119006 6.982086 34 H 7.005540 6.401281 8.222847 7.712974 8.537686 35 H 6.182631 4.658046 7.120292 5.838380 6.975635 36 H 7.659272 6.337903 8.712954 7.571473 8.677674 37 H 6.512115 5.578466 7.609181 6.822874 7.747782 38 H 6.868410 5.147570 7.712173 6.221525 7.433782 39 H 8.701836 6.876634 9.572262 7.940959 9.237195 40 H 11.144829 10.183103 12.369356 11.506581 12.538434 41 H 11.132194 9.361912 12.046649 10.424373 11.727800 42 H 9.263511 8.506299 10.389203 9.717892 10.598510 43 H 2.930091 4.310244 4.261863 5.311684 5.293931 44 H 9.745327 8.179789 10.467799 9.021934 10.139097 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295777 3.306840 0.000000 34 H 9.899863 2.580933 1.778833 0.000000 35 H 8.215291 3.061753 4.278844 4.722918 0.000000 36 H 9.952638 2.503040 4.740266 4.524235 1.775893 37 H 9.054274 2.485513 4.903849 4.855916 1.774415 38 H 8.597631 4.033055 2.560414 3.472966 3.480696 39 H 10.376853 4.299989 4.507261 4.624585 3.483937 40 H 13.887844 4.520671 6.126478 4.665776 6.465092 41 H 12.858148 5.798298 6.571791 6.165764 5.526660 42 H 11.880058 4.722941 3.644494 2.545669 6.708019 43 H 6.628309 5.173742 4.587996 5.247689 5.931135 44 H 11.127783 6.856603 4.778549 5.183768 7.046711 45 H 4.583596 6.844421 5.935922 7.032769 6.641458 46 H 4.599186 5.558219 4.377757 5.886564 3.815880 47 H 2.672600 8.958690 7.704860 9.071001 8.136023 48 H 2.673289 8.038521 6.602091 8.237515 6.064628 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115732 4.659059 2.402310 0.000000 40 H 4.978532 6.192724 6.007489 4.954014 0.000000 41 H 4.495362 6.265503 4.738742 2.502602 4.302423 42 H 6.196420 7.013971 4.498290 5.230509 4.220469 43 H 6.849893 5.676919 6.556544 8.259592 9.368176 44 H 7.089121 8.242357 3.652966 4.475307 6.711780 45 H 7.968159 6.712043 7.407130 9.221834 11.202934 46 H 5.510556 4.979362 4.222122 5.847605 9.407381 47 H 9.698073 8.517402 8.749450 10.635288 13.285136 48 H 7.819028 7.243645 6.302743 7.904248 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430401 7.574257 0.000000 44 H 5.422336 4.165623 9.274282 0.000000 45 H 11.588951 9.326895 2.285501 10.236682 0.000000 46 H 8.331789 7.907953 4.774911 7.380429 4.298010 47 H 13.104228 11.229858 4.720161 11.421570 2.460728 48 H 10.349792 10.106314 6.331252 8.969520 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569627156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026660256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 835. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000819 -0.000001435 -0.000001059 2 9 0.000000619 -0.000000843 0.000000857 3 9 -0.000000373 0.000000933 0.000002008 4 8 -0.000000537 0.000000642 0.000000503 5 7 0.000000631 -0.000000241 0.000001553 6 7 -0.000000059 -0.000000256 -0.000000975 7 7 -0.000000114 0.000000468 0.000002272 8 7 0.000000374 0.000000151 0.000003337 9 7 -0.000000554 0.000000706 -0.000002454 10 6 0.000000138 0.000000072 0.000000303 11 6 0.000000008 -0.000000111 -0.000000351 12 6 0.000000325 -0.000000543 0.000000992 13 6 -0.000000052 0.000000295 0.000000845 14 6 -0.000000296 0.000000517 -0.000001058 15 6 0.000000437 -0.000000517 -0.000001102 16 6 0.000000084 -0.000000199 0.000000904 17 6 -0.000000703 0.000000985 0.000001015 18 6 0.000000287 -0.000000605 -0.000001574 19 6 0.000000072 0.000000019 0.000001400 20 6 -0.000000660 0.000001207 0.000001526 21 6 0.000000213 -0.000000831 0.000002450 22 6 0.000000886 -0.000001323 -0.000001420 23 6 -0.000000592 0.000000728 0.000001422 24 6 0.000000202 -0.000000370 -0.000001594 25 6 0.000000026 -0.000000227 0.000002562 26 6 0.000000362 -0.000000792 -0.000002070 27 6 -0.000000308 0.000000318 -0.000001418 28 6 0.000000288 -0.000000504 -0.000002229 29 6 -0.000000525 0.000000584 -0.000001670 30 6 -0.000000260 0.000000175 -0.000002032 31 6 -0.000000329 0.000000469 -0.000002325 32 1 0.000000330 -0.000000540 -0.000000530 33 1 0.000000409 -0.000000659 0.000000680 34 1 0.000000729 -0.000000996 0.000000886 35 1 -0.000000627 0.000000829 -0.000001036 36 1 -0.000000521 0.000000730 -0.000000740 37 1 -0.000000274 0.000000310 -0.000001647 38 1 -0.000000387 0.000000641 0.000000918 39 1 -0.000000846 0.000001369 0.000001001 40 1 0.000000277 -0.000000360 0.000001441 41 1 -0.000001079 0.000001742 0.000001701 42 1 0.000000802 -0.000001134 0.000002445 43 1 0.000001121 -0.000001764 -0.000001617 44 1 -0.000000289 0.000000674 0.000003298 45 1 0.000000753 -0.000001256 -0.000002291 46 1 -0.000000451 0.000000612 -0.000001024 47 1 0.000000432 -0.000000789 -0.000002667 48 1 -0.000000791 0.000001119 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000058 Search for a local minimum. Step number 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= 1.09D-11 DEPred=-1.15D-11 R=-9.50D-01 Trust test=-9.50D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.32230673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.683131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645138 2.625599 2 9 0 -3.560386 -0.997030 1.758462 3 9 0 -6.956536 -0.901346 -1.468952 4 8 0 -0.770051 0.266339 -1.211779 5 7 0 -2.127418 1.985367 0.758453 6 7 0 1.553465 -1.072891 0.258501 7 7 0 -1.847157 2.694290 -0.356554 8 7 0 -3.715134 3.485894 0.629608 9 7 0 8.604803 0.948087 -1.738066 10 6 0 -1.495739 -0.219742 -0.106951 11 6 0 -0.874991 -1.587787 0.300824 12 6 0 -1.371151 0.792298 1.060048 13 6 0 -2.971507 -0.418696 -0.465824 14 6 0 -0.802828 -2.540055 -0.894131 15 6 0 0.486435 -1.413601 0.912334 16 6 0 -3.933702 -0.792077 0.472927 17 6 0 -3.419116 -0.217994 -1.772635 18 6 0 2.652042 -0.969277 1.079838 19 6 0 -5.274921 -0.960547 0.168005 20 6 0 -4.754758 -0.376481 -2.130785 21 6 0 -3.248279 2.459365 1.322263 22 6 0 2.407035 -1.242429 2.403197 23 6 0 -5.662747 -0.745285 -1.148046 24 6 0 3.938456 -0.572862 0.494675 25 6 0 -2.827855 3.582711 -0.387803 26 6 0 5.135984 -0.650080 1.222215 27 6 0 3.975509 -0.100905 -0.826466 28 6 0 6.337630 -0.258557 0.653776 29 6 0 5.172018 0.291800 -1.406261 30 6 0 6.360799 0.216229 -0.666403 31 6 0 7.597640 0.619464 -1.257425 32 1 0 -1.535686 -2.012699 1.063681 33 1 0 -0.318985 1.059877 1.182470 34 1 0 -1.749379 0.384419 1.996087 35 1 0 -0.130768 -2.138341 -1.653810 36 1 0 -1.793456 -2.675382 -1.336239 37 1 0 -0.427952 -3.516439 -0.576277 38 1 0 -0.979131 1.217327 -1.286366 39 1 0 -2.686993 0.064216 -2.521122 40 1 0 -5.989054 -1.246855 0.931376 41 1 0 -5.092925 -0.218750 -3.149163 42 1 0 -3.672766 2.036704 2.221849 43 1 0 3.089895 -1.218577 3.241061 44 1 0 -2.894430 4.325754 -1.170328 45 1 0 5.135235 -1.030681 2.238705 46 1 0 3.048589 -0.045212 -1.387263 47 1 0 7.260719 -0.322497 1.220877 48 1 0 5.194295 0.658894 -2.427403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266661 6.300970 0.000000 5 N 4.998577 3.456603 6.051018 2.946068 0.000000 6 N 2.562269 5.329832 8.685254 3.058428 4.811631 7 N 5.874070 4.586315 6.346004 2.790432 1.350688 8 N 7.092959 4.625458 5.844528 4.736006 2.188384 9 N 9.346486 12.806288 15.673164 9.414331 11.067480 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112081 6.370910 2.395154 3.813846 12 C 3.594498 2.912426 6.360879 2.408142 1.444407 13 C 4.996166 2.372488 4.137592 2.423248 2.826810 14 C 3.952463 4.125688 6.394052 2.824504 4.996500 15 C 1.749860 4.155265 7.831395 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737267 3.325415 17 C 6.230559 3.618770 3.615595 2.750761 3.595787 18 C 2.537308 6.249445 9.941112 4.299880 5.628182 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389889 4.115561 2.358248 4.139526 4.563873 21 C 5.881042 3.497763 5.730307 4.168015 1.341226 22 C 1.713114 6.007163 10.138359 5.043640 5.803887 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976588 7.616410 11.075404 5.078019 6.588546 25 C 7.018623 5.110487 6.190449 3.988962 2.087109 26 C 4.704941 8.719792 12.390906 6.453324 7.740649 27 C 4.966004 8.017144 10.980122 4.775319 6.641552 28 C 6.079132 9.986811 13.477908 7.367153 8.758036 29 C 6.285011 9.377176 12.187261 5.945305 7.799738 30 C 6.760639 10.285031 13.388221 7.151850 8.786915 31 C 8.185521 11.670911 14.634946 8.375263 10.025278 32 H 2.798285 2.369328 6.085634 3.310276 4.053127 33 H 3.249175 3.881921 7.411715 2.562340 2.075271 34 H 3.285811 2.290112 6.385465 3.356103 2.058564 35 H 4.398232 4.970761 6.939411 2.527164 5.177894 36 H 4.823028 3.939045 5.460971 3.117141 5.120726 37 H 3.893267 4.648717 7.089286 3.851013 5.910969 38 H 5.148863 4.564781 6.344405 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330215 3.841816 40 H 6.966792 2.577773 2.610933 5.841306 5.038789 41 H 8.342798 5.199921 2.600402 4.761933 5.377902 42 H 5.774118 3.070977 5.747807 4.832158 2.128912 43 H 2.450278 6.817141 11.100253 6.077165 6.606735 44 H 7.961936 6.111738 6.626647 4.581873 3.128245 45 H 4.438190 8.708938 12.648098 6.961358 8.002113 46 H 4.890287 7.381063 10.042019 3.835345 5.959731 47 H 6.784024 10.855427 14.481042 8.411766 9.678697 48 H 7.108610 9.844185 12.288029 6.099611 8.094237 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976989 2.255768 0.000000 9 N 7.602104 10.686499 12.799499 0.000000 10 C 3.187329 2.945739 4.381777 10.297830 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560167 2.418867 3.596525 10.362112 1.549720 13 C 4.629038 3.311613 4.122956 11.725939 1.531752 14 C 3.005536 5.364511 6.864063 10.068906 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146862 4.286415 12.850322 2.570504 17 C 5.439019 3.599685 4.424610 12.080379 2.544383 18 C 1.375573 5.977268 7.784098 6.859463 4.378853 19 C 6.829909 5.038110 4.734644 14.139403 3.860908 20 C 6.781397 4.586030 4.859889 13.430806 3.839489 21 C 6.055177 2.199263 1.323437 12.334712 3.505947 22 C 2.314529 6.419667 7.936221 7.769218 4.751670 23 C 7.359309 5.197678 4.985591 14.379799 4.327128 24 C 2.448262 6.698671 8.664245 5.391958 5.478788 25 C 6.425597 1.323645 1.353426 11.809746 4.038819 26 C 3.733893 7.901999 9.787734 4.832195 6.777287 27 C 2.826341 6.475907 8.609951 4.833401 5.519636 28 C 4.869047 8.759613 10.727514 3.509554 7.870317 29 C 4.210432 7.492841 9.660666 3.510672 6.812405 30 C 5.062384 8.579472 10.672149 2.592225 7.888488 31 C 6.457101 9.711883 11.821851 1.163351 9.204206 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984709 2.715734 4.210112 9.390208 2.164435 34 H 4.006462 3.298482 3.917984 11.021375 2.202751 35 H 2.762020 5.289913 7.049375 9.265168 2.817257 36 H 4.038942 5.458575 6.746756 11.018837 2.762237 37 H 3.254812 6.374604 7.828945 10.142604 3.496949 38 H 3.747766 1.949215 4.037705 9.598349 1.929526 39 H 5.196229 3.508271 4.763617 11.353372 2.707017 40 H 7.574471 5.860605 5.259343 14.997478 4.724718 41 H 7.517728 5.178752 5.468254 13.819567 4.711136 42 H 6.390447 3.226984 2.153410 12.946224 3.905676 43 H 3.358200 7.254505 8.675261 7.739532 5.764971 44 H 7.139376 2.102542 2.149113 11.998471 4.873258 45 H 4.092929 8.328541 10.065668 5.636322 7.080222 46 H 2.449501 5.703995 7.892048 5.655194 4.724466 47 H 5.836266 9.723307 11.632832 3.489454 8.857158 48 H 4.844460 7.616646 9.834386 3.491473 7.135338 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837531 4.485196 17 C 3.556422 3.638535 1.395847 3.606758 4.887930 18 C 3.664612 4.391995 5.858030 4.277853 2.217055 19 C 4.446397 4.371227 2.449705 4.860308 5.826878 20 C 4.736303 4.795440 2.440053 4.672056 6.148682 21 C 4.801591 2.524179 3.399572 5.990562 5.395924 22 C 3.912919 4.496537 6.151303 4.781153 2.437350 23 C 5.072637 5.065337 2.795507 5.186954 6.519529 24 C 4.923101 5.511373 6.978103 5.317744 3.577391 25 C 5.569733 3.464774 4.004744 6.468799 6.134982 26 C 6.153054 6.667050 8.284590 6.581824 4.722001 27 C 5.197013 5.739644 6.963626 5.365308 4.113420 28 C 7.342570 7.790678 9.377590 7.654240 5.969712 29 C 6.558453 7.010438 8.228380 6.631777 5.498996 30 C 7.519751 7.943270 9.356030 7.678965 6.297372 31 C 8.893007 9.264975 10.649473 8.982339 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615295 34 H 2.743732 1.088849 2.863494 4.219226 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416606 2.705443 3.781911 3.728799 39 H 3.738428 3.884111 2.130352 3.602694 4.903387 40 H 5.164055 5.049725 3.426894 5.648166 6.477664 41 H 5.618509 5.708877 3.426470 5.373877 7.003762 42 H 4.965362 2.862824 3.707336 6.236393 5.560431 43 H 4.949912 5.357365 7.149923 5.830901 3.498429 44 H 6.419688 4.447501 4.797090 7.182647 6.979106 45 H 6.339446 6.858976 8.567863 6.881386 4.849457 46 H 4.541327 5.121021 6.101647 4.615282 3.704762 47 H 8.284759 8.705045 10.370760 8.626217 6.868524 48 H 7.023320 7.435401 8.466954 6.967760 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749814 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094454 2.428196 0.000000 21 C 3.429731 4.095830 6.828480 4.139492 4.715405 22 C 6.643320 7.240930 1.373288 8.005497 8.520453 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875239 7.707171 1.467795 9.227314 9.083147 25 C 4.593749 4.088118 7.273502 5.190207 4.735625 26 C 9.101692 9.074445 2.508411 10.468748 10.447212 27 C 8.044983 7.455832 2.477827 9.343361 8.831463 28 C 10.286769 10.054015 3.777594 11.643887 11.437166 29 C 9.360570 8.614041 3.757830 10.638854 9.975591 30 C 10.406320 9.851854 4.267278 11.724803 11.227257 31 C 11.745570 11.060547 5.696125 13.047264 12.423220 32 H 2.754884 3.848761 4.315792 3.986368 4.821228 33 H 4.123029 4.469498 3.599305 5.447252 5.719865 34 H 2.911258 4.165835 4.695158 4.192882 5.161622 35 H 4.560454 3.809867 4.072293 5.582876 4.971210 36 H 3.376473 2.978585 5.339539 4.162211 3.832173 37 H 4.562155 4.610648 4.326329 5.529886 5.567501 38 H 3.982751 2.872304 4.854438 5.031117 4.184331 39 H 3.354378 1.084380 6.522293 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335988 4.593898 7.095301 3.970981 5.093092 43 H 7.561440 8.276807 2.219178 8.915177 9.544863 44 H 5.474721 4.613428 7.991492 5.950030 5.147263 45 H 9.242323 9.483050 2.740984 10.614333 10.832007 46 H 7.264331 6.481479 2.664157 8.516895 7.845686 47 H 11.229203 11.091930 4.655977 12.595948 12.474303 48 H 9.686979 8.682655 4.627605 10.907025 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845018 0.000000 23 C 4.711885 8.830621 0.000000 24 C 7.844008 2.536932 9.742246 0.000000 25 C 2.088776 7.646942 5.229353 7.989400 0.000000 26 C 8.942848 3.031956 11.056211 1.403336 9.161408 27 C 7.959594 3.767480 9.665124 1.403399 7.749014 28 C 9.986172 4.413395 12.144650 2.424900 9.992314 29 C 9.112880 4.950855 10.887349 2.425464 8.710070 30 C 10.065825 5.213672 12.071543 2.799734 9.789901 31 C 11.299292 6.618851 13.330881 4.228608 10.873271 32 H 4.795748 4.234698 4.850846 5.688860 5.923269 33 H 3.249442 3.771202 6.102927 4.611366 3.889071 34 H 2.646912 4.481980 5.145508 5.960041 4.132204 35 H 6.301967 4.868511 5.727058 4.860586 6.450386 36 H 5.962363 5.803521 4.328060 6.373982 6.413520 37 H 6.875241 4.699526 5.950571 5.373742 7.496198 38 H 3.673777 5.579372 5.080083 5.528069 3.133726 39 H 4.563265 7.204537 3.375758 7.307357 4.117123 40 H 4.626090 8.524117 2.163803 9.959941 5.920990 41 H 5.528894 9.387546 2.146254 9.745193 5.216010 42 H 1.080780 6.910107 4.801633 8.229439 3.148697 43 H 7.575057 1.081149 9.802908 2.946122 8.440425 44 H 3.133947 8.478223 5.777501 8.570706 1.081153 45 H 9.127081 2.741345 11.320246 2.164144 9.570409 46 H 7.298287 4.026475 8.742695 2.147549 6.978061 47 H 10.871434 5.079607 13.145590 3.409910 10.936993 48 H 9.411628 5.892244 11.021970 3.410703 8.778585 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811244 6.131956 8.076766 7.510301 8.385451 33 H 5.716836 4.881179 6.806490 6.119034 6.982090 34 H 7.005518 6.401304 8.222831 7.712995 8.537688 35 H 6.182647 4.658021 7.120303 5.838357 6.975630 36 H 7.659287 6.337882 8.712965 7.571453 8.677670 37 H 6.512141 5.578435 7.609201 6.822846 7.747779 38 H 6.868393 5.147592 7.712158 6.221544 7.433782 39 H 8.701825 6.876631 9.572251 7.940955 9.237187 40 H 11.144828 10.183109 12.369355 11.506586 12.538436 41 H 11.132186 9.361907 12.046639 10.424367 11.727791 42 H 9.263485 8.506333 10.389183 9.717925 10.598516 43 H 2.930086 4.310252 4.261862 5.311693 5.293936 44 H 9.745293 8.179830 10.467770 9.021975 10.139102 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295782 3.306841 0.000000 34 H 9.899866 2.580934 1.778833 0.000000 35 H 8.215285 3.061753 4.278844 4.722919 0.000000 36 H 9.952633 2.503039 4.740265 4.524237 1.775893 37 H 9.054270 2.485512 4.903849 4.855916 1.774415 38 H 8.597632 4.033056 2.560416 3.472969 3.480695 39 H 10.376845 4.299987 4.507260 4.624589 3.483931 40 H 13.887845 4.520675 6.126479 4.665780 6.465094 41 H 12.858138 5.798297 6.571791 6.165769 5.526654 42 H 11.880066 4.722937 3.644496 2.545669 6.708016 43 H 6.628313 5.173743 4.587985 5.247678 5.931137 44 H 11.127790 6.856600 4.778549 5.183767 7.046709 45 H 4.583595 6.844431 5.935873 7.032730 6.641489 46 H 4.599187 5.558211 4.377819 5.886607 3.815829 47 H 2.672599 8.958696 7.704826 9.070973 8.136043 48 H 2.673289 8.038515 6.602137 8.237548 6.064591 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659053 2.402307 0.000000 40 H 4.978534 6.192728 6.007487 4.954014 0.000000 41 H 4.495356 6.265498 4.738737 2.502602 4.302423 42 H 6.196414 7.013967 4.498291 5.230509 4.220459 43 H 6.849895 5.676926 6.556538 8.259584 9.368177 44 H 7.089117 8.242354 3.652965 4.475308 6.711768 45 H 7.968189 6.712092 7.407101 9.221822 11.202931 46 H 5.510517 4.979303 4.222169 5.847607 9.407392 47 H 9.698092 8.517435 8.749426 10.635275 13.285132 48 H 7.818996 7.243600 6.302777 7.904247 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430395 7.574248 0.000000 44 H 5.422333 4.165623 9.274271 0.000000 45 H 11.588944 9.326844 2.285485 10.236622 0.000000 46 H 8.331786 7.908013 4.774921 7.380507 4.298010 47 H 13.104218 11.229820 4.720156 11.421521 2.460727 48 H 10.349786 10.106368 6.331262 8.969591 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572568585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029601457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2812 2471. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000916 -0.000001345 -0.000001137 2 9 0.000000557 -0.000000844 0.000000566 3 9 -0.000000714 0.000000887 0.000001900 4 8 -0.000000271 0.000000648 0.000000311 5 7 -0.000000049 -0.000000440 0.000002005 6 7 0.000000260 -0.000000100 -0.000001120 7 7 -0.000000008 -0.000000166 0.000001816 8 7 0.000000143 -0.000000724 0.000002828 9 7 -0.000000596 0.000000668 -0.000002454 10 6 -0.000000204 0.000000048 0.000000608 11 6 0.000000131 -0.000000134 -0.000000658 12 6 0.000000477 -0.000000492 0.000000819 13 6 -0.000000296 0.000000306 0.000000802 14 6 -0.000000424 0.000000390 -0.000000992 15 6 0.000000127 -0.000000536 -0.000000657 16 6 0.000000239 -0.000000158 0.000001099 17 6 -0.000000519 0.000000997 0.000001177 18 6 0.000000438 -0.000000658 -0.000001219 19 6 0.000000011 0.000000030 0.000001280 20 6 -0.000000842 0.000001195 0.000001431 21 6 0.000000972 -0.000000440 0.000002476 22 6 0.000000788 -0.000001336 -0.000001509 23 6 -0.000000136 0.000000728 0.000001770 24 6 0.000000145 -0.000000363 -0.000001672 25 6 -0.000000028 0.000000838 0.000003300 26 6 0.000000428 -0.000000758 -0.000002141 27 6 -0.000000266 0.000000324 -0.000001335 28 6 0.000000156 -0.000000536 -0.000002279 29 6 -0.000000469 0.000000606 -0.000001581 30 6 -0.000000235 0.000000174 -0.000002081 31 6 -0.000000363 0.000000505 -0.000002297 32 1 0.000000332 -0.000000521 -0.000000460 33 1 0.000000471 -0.000000575 0.000000703 34 1 0.000000680 -0.000001050 0.000000753 35 1 -0.000000591 0.000000878 -0.000001053 36 1 -0.000000510 0.000000716 -0.000000759 37 1 -0.000000266 0.000000283 -0.000001674 38 1 -0.000000396 0.000000728 0.000001090 39 1 -0.000000867 0.000001348 0.000000981 40 1 0.000000340 -0.000000359 0.000001454 41 1 -0.000001092 0.000001752 0.000001640 42 1 0.000000838 -0.000001014 0.000002251 43 1 0.000001081 -0.000001779 -0.000001763 44 1 -0.000000301 0.000000657 0.000003244 45 1 0.000000769 -0.000001346 -0.000002291 46 1 -0.000000476 0.000000666 -0.000001089 47 1 0.000000442 -0.000000847 -0.000002650 48 1 -0.000000820 0.000001148 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000067 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= 7.73D-12 DEPred=-1.68D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.43214696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 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0.00001 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12422 -0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.356161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645139 2.625603 2 9 0 -3.560379 -0.997026 1.758467 3 9 0 -6.956542 -0.901357 -1.468932 4 8 0 -0.770053 0.266326 -1.211790 5 7 0 -2.127414 1.985371 0.758429 6 7 0 1.553464 -1.072886 0.258505 7 7 0 -1.847154 2.694282 -0.356586 8 7 0 -3.715121 3.485907 0.629579 9 7 0 8.604799 0.948108 -1.738053 10 6 0 -1.495740 -0.219746 -0.106956 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371149 0.792303 1.060033 13 6 0 -2.971509 -0.418701 -0.465824 14 6 0 -0.802829 -2.540066 -0.894118 15 6 0 0.486435 -1.413598 0.912338 16 6 0 -3.933700 -0.792079 0.472934 17 6 0 -3.419123 -0.218006 -1.772633 18 6 0 2.652041 -0.969277 1.079841 19 6 0 -5.274920 -0.960550 0.168017 20 6 0 -4.754767 -0.376496 -2.130777 21 6 0 -3.248267 2.459383 1.322242 22 6 0 2.407036 -1.242432 2.403200 23 6 0 -5.662752 -0.745294 -1.148033 24 6 0 3.938455 -0.572860 0.494679 25 6 0 -2.827844 3.582713 -0.387834 26 6 0 5.135992 -0.650144 1.222197 27 6 0 3.975498 -0.100836 -0.826438 28 6 0 6.337638 -0.258616 0.653760 29 6 0 5.172006 0.291876 -1.406230 30 6 0 6.360796 0.216241 -0.666394 31 6 0 7.597637 0.619481 -1.257413 32 1 0 -1.535687 -2.012694 1.063689 33 1 0 -0.318982 1.059882 1.182454 34 1 0 -1.749379 0.384431 1.996075 35 1 0 -0.130770 -2.138358 -1.653800 36 1 0 -1.793458 -2.675396 -1.336225 37 1 0 -0.427954 -3.516448 -0.576257 38 1 0 -0.979129 1.217314 -1.286380 39 1 0 -2.687003 0.064199 -2.521125 40 1 0 -5.989049 -1.246855 0.931393 41 1 0 -5.092938 -0.218770 -3.149155 42 1 0 -3.672753 2.036733 2.221833 43 1 0 3.089898 -1.218580 3.241062 44 1 0 -2.894419 4.325750 -1.170365 45 1 0 5.135250 -1.030804 2.238665 46 1 0 3.048571 -0.045094 -1.387219 47 1 0 7.260734 -0.322607 1.220843 48 1 0 5.194275 0.659023 -2.427353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550902 4.266662 6.300972 0.000000 5 N 4.998590 3.456610 6.051018 2.946066 0.000000 6 N 2.562269 5.329824 8.685255 3.058429 4.811623 7 N 5.874083 4.586321 6.346005 2.790429 1.350688 8 N 7.092971 4.625475 5.844540 4.736007 2.188384 9 N 9.346484 12.806278 15.673171 9.414332 11.067463 10 C 3.817430 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112075 6.370910 2.395155 3.813846 12 C 3.594510 2.912428 6.360878 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125683 6.394056 2.824504 4.996500 15 C 1.749860 4.155258 7.831395 2.985436 4.290557 16 C 5.230959 1.354241 3.594490 3.737268 3.325418 17 C 6.230563 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249437 9.941113 4.299886 5.628182 19 C 6.549092 2.338913 2.347543 4.868564 4.351302 20 C 7.389891 4.115561 2.358248 4.139528 4.563870 21 C 5.881053 3.497780 5.730317 4.168017 1.341225 22 C 1.713114 6.007158 10.138360 5.043649 5.803897 23 C 7.500753 3.595982 1.342097 4.996593 4.856927 24 C 3.976587 7.616402 11.075407 5.078023 6.588541 25 C 7.018635 5.110501 6.190461 3.988963 2.087109 26 C 4.704941 8.719792 12.390910 6.453339 7.740677 27 C 4.966001 8.017127 10.980124 4.775307 6.641505 28 C 6.079131 9.986810 13.477914 7.367165 8.758055 29 C 6.285009 9.377160 12.187265 5.945295 7.799693 30 C 6.760637 10.285022 13.388226 7.151852 8.786902 31 C 8.185519 11.670902 14.634952 8.375264 10.025263 32 H 2.798282 2.369320 6.085632 3.310276 4.053127 33 H 3.249188 3.881921 7.411714 2.562343 2.075271 34 H 3.285823 2.290109 6.385458 3.356103 2.058563 35 H 4.398229 4.970757 6.939417 2.527164 5.177892 36 H 4.823024 3.939042 5.460977 3.117141 5.120727 37 H 3.893258 4.648711 7.089290 3.851014 5.910969 38 H 5.148870 4.564783 6.344411 0.976553 2.467734 39 H 6.424231 4.494874 4.502041 2.330216 3.841811 40 H 6.966786 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761936 5.377898 42 H 5.774129 3.070998 5.747817 4.832161 2.128911 43 H 2.450279 6.817137 11.100254 6.077175 6.606747 44 H 7.961949 6.111751 6.626661 4.581874 3.128245 45 H 4.438191 8.708943 12.648101 6.961379 8.002168 46 H 4.890284 7.381039 10.042019 3.835316 5.959648 47 H 6.784024 10.855430 14.481049 8.411783 9.678735 48 H 7.108607 9.844164 12.288031 6.099592 8.094167 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976981 2.255767 0.000000 9 N 7.602105 10.686483 12.799474 0.000000 10 C 3.187327 2.945737 4.381780 10.297827 0.000000 11 C 2.482803 4.439979 5.823812 10.022686 1.556649 12 C 3.560160 2.418867 3.596525 10.362099 1.549719 13 C 4.629038 3.311612 4.122964 11.725940 1.531752 14 C 3.005540 5.364509 6.864068 10.068915 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498527 4.146865 4.286429 12.850318 2.570504 17 C 5.439022 3.599681 4.424614 12.080386 2.544384 18 C 1.375573 5.977269 7.784096 6.859462 4.378855 19 C 6.829907 5.038113 4.734659 14.139402 3.860907 20 C 6.781401 4.586027 4.859895 13.430816 3.839489 21 C 6.055170 2.199263 1.323437 12.334688 3.505951 22 C 2.314530 6.419679 7.936228 7.769215 4.751677 23 C 7.359309 5.197678 4.985602 14.379804 4.327128 24 C 2.448262 6.698667 8.664237 5.391958 5.478788 25 C 6.425590 1.323645 1.353425 11.809723 4.038822 26 C 3.733888 7.902030 9.787763 4.832195 6.777297 27 C 2.826346 6.475857 8.609896 4.833400 5.519622 28 C 4.869044 8.759637 10.727534 3.509554 7.870325 29 C 4.210436 7.492792 9.660609 3.510671 6.812394 30 C 5.062384 8.579460 10.672130 2.592225 7.888486 31 C 6.457101 9.711868 11.821828 1.163351 9.204203 32 H 3.327824 4.926440 5.930682 10.929116 2.141651 33 H 2.984700 2.715736 4.210110 9.390193 2.164436 34 H 4.006457 3.298482 3.917984 11.021364 2.202749 35 H 2.762025 5.289910 7.049379 9.265179 2.817257 36 H 4.038946 5.458573 6.746764 11.018847 2.762237 37 H 3.254817 6.374602 7.828951 10.142616 3.496949 38 H 3.747761 1.949210 4.037705 9.598342 1.929525 39 H 5.196235 3.508263 4.763616 11.353383 2.707017 40 H 7.574467 5.860610 5.259361 14.997474 4.724717 41 H 7.517734 5.178748 5.468257 13.819581 4.711137 42 H 6.390440 3.226984 2.153410 12.946200 3.905681 43 H 3.358199 7.254519 8.675270 7.739525 5.764978 44 H 7.139369 2.102542 2.149113 11.998448 4.873261 45 H 4.092920 8.328599 10.065729 5.636324 7.080239 46 H 2.449512 5.703903 7.891955 5.655193 4.724440 47 H 5.836262 9.723350 11.632874 3.489455 8.857170 48 H 4.844466 7.616567 9.834299 3.491472 7.135319 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488859 0.000000 16 C 3.165197 3.069466 1.395166 3.837531 4.485193 17 C 3.556424 3.638533 1.395847 3.606764 4.887934 18 C 3.664611 4.391994 5.858032 4.277853 2.217055 19 C 4.446396 4.371226 2.449705 4.860308 5.826875 20 C 4.736306 4.795438 2.440053 4.672063 6.148685 21 C 4.801595 2.524179 3.399580 5.990568 5.395924 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511369 6.978104 5.317747 3.577390 25 C 5.569736 3.464775 4.004752 6.468804 6.134982 26 C 6.153050 6.667071 8.284598 6.581808 4.721997 27 C 5.197019 5.739608 6.963619 5.365336 4.113423 28 C 7.342567 7.790692 9.377597 7.654229 5.969709 29 C 6.558458 7.010404 8.228374 6.631803 5.498998 30 C 7.519752 7.943260 9.356031 7.678972 6.297372 31 C 8.893008 9.264964 10.649474 8.982347 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863489 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705446 3.781912 3.728799 39 H 3.738431 3.884108 2.130352 3.602701 4.903393 40 H 5.164052 5.049724 3.426894 5.648165 6.477658 41 H 5.618512 5.708875 3.426470 5.373885 7.003766 42 H 4.965368 2.862825 3.707344 6.236401 5.560432 43 H 4.949912 5.357376 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797097 7.182651 6.979107 45 H 6.339436 6.859017 8.567875 6.881351 4.849449 46 H 4.541338 5.120957 6.101632 4.615335 3.704768 47 H 8.284754 8.705073 10.370771 8.626195 6.868520 48 H 7.023328 7.435349 8.466943 6.967801 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749819 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391880 8.094459 2.428196 0.000000 21 C 3.429744 4.095834 6.828477 4.139505 4.715410 22 C 6.643319 7.240937 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875237 7.707177 1.467794 9.227312 9.083153 25 C 4.593761 4.088123 7.273501 5.190221 4.735633 26 C 9.101695 9.074456 2.508410 10.468750 10.447221 27 C 8.044973 7.455832 2.477827 9.343355 8.831467 28 C 10.286772 10.054026 3.777593 11.643890 11.437176 29 C 9.360561 8.614043 3.757829 10.638849 9.975596 30 C 10.406317 9.851861 4.267277 11.724802 11.227266 31 C 11.745567 11.060554 5.696124 13.047264 12.423229 32 H 2.754879 3.848761 4.315790 3.986364 4.821227 33 H 4.123028 4.469498 3.599305 5.447251 5.719866 34 H 2.911253 4.165830 4.695158 4.192876 5.161615 35 H 4.560454 3.809874 4.072294 5.582878 4.971218 36 H 3.376474 2.978591 5.339539 4.162213 3.832180 37 H 4.562154 4.610654 4.326328 5.529886 5.567508 38 H 3.982754 2.872309 4.854440 5.031121 4.184337 39 H 3.354378 1.084380 6.522302 3.870260 2.149937 40 H 2.154406 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403967 1.084588 42 H 3.336003 4.593903 7.095299 3.970996 5.093098 43 H 7.561440 8.276814 2.219176 8.915176 9.544869 44 H 5.474733 4.613432 7.991492 5.950044 5.147271 45 H 9.242330 9.483062 2.740982 10.614338 10.832016 46 H 7.264314 6.481474 2.664158 8.516884 7.845686 47 H 11.229209 11.091943 4.655976 12.595954 12.474315 48 H 9.686965 8.682654 4.627605 10.907017 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711895 8.830622 0.000000 24 C 7.843999 2.536931 9.742248 0.000000 25 C 2.088776 7.646951 5.229364 7.989394 0.000000 26 C 8.942872 3.031959 11.056216 1.403336 9.161438 27 C 7.959543 3.767476 9.665123 1.403399 7.748958 28 C 9.986189 4.413396 12.144656 2.424900 9.992336 29 C 9.112829 4.950850 10.887349 2.425464 8.710014 30 C 10.065806 5.213669 12.071547 2.799734 9.789884 31 C 11.299270 6.618848 13.330885 4.228608 10.873250 32 H 4.795753 4.234697 4.850843 5.688859 5.923273 33 H 3.249439 3.771213 6.102926 4.611361 3.889070 34 H 2.646911 4.481989 5.145501 5.960038 4.132204 35 H 6.301971 4.868510 5.727063 4.860590 6.450390 36 H 5.962371 5.803518 4.328065 6.373985 6.413527 37 H 6.875247 4.699519 5.950574 5.373745 7.496203 38 H 3.673776 5.579379 5.080088 5.528067 3.133726 39 H 4.563265 7.204547 3.375758 7.307367 4.117123 40 H 4.626105 8.524112 2.163803 9.959936 5.921005 41 H 5.528898 9.387553 2.146254 9.745202 5.216016 42 H 1.080780 6.910112 4.801642 8.229430 3.148696 43 H 7.575065 1.081149 9.802909 2.946120 8.440436 44 H 3.133947 8.478233 5.777513 8.570700 1.081153 45 H 9.127135 2.741352 11.320251 2.164144 9.570470 46 H 7.298202 4.026470 8.742690 2.147550 6.977965 47 H 10.871470 5.079609 13.145598 3.409910 10.937037 48 H 9.411550 5.892238 11.021969 3.410703 8.778496 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131960 8.076762 7.510306 8.385451 33 H 5.716862 4.881134 6.806508 6.118993 6.982078 34 H 7.005538 6.401271 8.222844 7.712965 8.537680 35 H 6.182630 4.658053 7.120292 5.838387 6.975639 36 H 7.659271 6.337909 8.712955 7.571479 8.677678 37 H 6.512114 5.578475 7.609182 6.822884 7.747788 38 H 6.868411 5.147562 7.712172 6.221517 7.433777 39 H 8.701838 6.876635 9.572265 7.940961 9.237198 40 H 11.144827 10.183100 12.369354 11.506578 12.538431 41 H 11.132197 9.361915 12.046652 10.424377 11.727803 42 H 9.263507 8.506285 10.389197 9.717877 10.598498 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745325 8.179773 10.467794 9.021917 10.139085 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295768 3.306840 0.000000 34 H 9.899856 2.580933 1.778833 0.000000 35 H 8.215295 3.061753 4.278843 4.722917 0.000000 36 H 9.952642 2.503040 4.740266 4.524235 1.775893 37 H 9.054281 2.485513 4.903848 4.855915 1.774415 38 H 8.597626 4.033055 2.560414 3.472965 3.480696 39 H 10.376856 4.299989 4.507261 4.624584 3.483940 40 H 13.887841 4.520669 6.126477 4.665774 6.465094 41 H 12.858151 5.798298 6.571791 6.165763 5.526664 42 H 11.880044 4.722944 3.644492 2.545670 6.708022 43 H 6.628307 5.173742 4.587997 5.247689 5.931135 44 H 11.127769 6.856604 4.778548 5.183768 7.046712 45 H 4.583596 6.844419 5.935924 7.032771 6.641455 46 H 4.599187 5.558221 4.377740 5.886552 3.815891 47 H 2.672600 8.958689 7.704859 9.071000 8.136022 48 H 2.673289 8.038522 6.602076 8.237503 6.064638 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115733 4.659061 2.402311 0.000000 40 H 4.978535 6.192725 6.007491 4.954014 0.000000 41 H 4.495364 6.265506 4.738743 2.502602 4.302423 42 H 6.196425 7.013975 4.498290 5.230511 4.220476 43 H 6.849892 5.676918 6.556546 8.259594 9.368172 44 H 7.089123 8.242358 3.652966 4.475308 6.711784 45 H 7.968156 6.712037 7.407133 9.221837 11.202932 46 H 5.510565 4.979376 4.222110 5.847606 9.407378 47 H 9.698072 8.517401 8.749450 10.635291 13.285134 48 H 7.819036 7.243658 6.302732 7.904249 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430403 7.574255 0.000000 44 H 5.422338 4.165623 9.274283 0.000000 45 H 11.588953 9.326896 2.285503 10.236686 0.000000 46 H 8.331791 7.907936 4.774909 7.380408 4.298010 47 H 13.104232 11.229853 4.720161 11.421569 2.460729 48 H 10.349796 10.106295 6.331250 8.969496 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569631237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026664499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000912 -0.000001457 -0.000001054 2 9 0.000000632 -0.000000850 0.000000913 3 9 -0.000000306 0.000000946 0.000002023 4 8 -0.000000540 0.000000582 0.000000564 5 7 0.000000631 -0.000000340 0.000001745 6 7 -0.000000066 -0.000000263 -0.000001139 7 7 0.000000043 0.000000657 0.000002304 8 7 0.000000632 0.000000172 0.000003516 9 7 -0.000000520 0.000000716 -0.000002467 10 6 0.000000133 0.000000109 0.000000206 11 6 -0.000000014 -0.000000185 -0.000000363 12 6 0.000000302 -0.000000592 0.000000996 13 6 -0.000000042 0.000000277 0.000000895 14 6 -0.000000295 0.000000566 -0.000001060 15 6 0.000000380 -0.000000464 -0.000001035 16 6 0.000000065 -0.000000157 0.000000776 17 6 -0.000000661 0.000000982 0.000001052 18 6 0.000000303 -0.000000638 -0.000001483 19 6 0.000000138 0.000000015 0.000001453 20 6 -0.000000602 0.000001232 0.000001491 21 6 -0.000000018 -0.000000763 0.000002270 22 6 0.000000792 -0.000001303 -0.000001382 23 6 -0.000000737 0.000000679 0.000001434 24 6 0.000000216 -0.000000359 -0.000001605 25 6 -0.000000266 -0.000000310 0.000002374 26 6 0.000000395 -0.000000787 -0.000002029 27 6 -0.000000282 0.000000315 -0.000001472 28 6 0.000000325 -0.000000469 -0.000002323 29 6 -0.000000460 0.000000601 -0.000001661 30 6 -0.000000185 0.000000195 -0.000002043 31 6 -0.000000498 0.000000404 -0.000002242 32 1 0.000000344 -0.000000548 -0.000000528 33 1 0.000000445 -0.000000674 0.000000671 34 1 0.000000750 -0.000000964 0.000000903 35 1 -0.000000629 0.000000824 -0.000001038 36 1 -0.000000510 0.000000737 -0.000000733 37 1 -0.000000273 0.000000306 -0.000001639 38 1 -0.000000428 0.000000644 0.000000894 39 1 -0.000000850 0.000001386 0.000000984 40 1 0.000000260 -0.000000360 0.000001425 41 1 -0.000001081 0.000001742 0.000001691 42 1 0.000000849 -0.000001156 0.000002426 43 1 0.000001097 -0.000001776 -0.000001621 44 1 -0.000000260 0.000000659 0.000003316 45 1 0.000000758 -0.000001261 -0.000002304 46 1 -0.000000481 0.000000620 -0.000001018 47 1 0.000000408 -0.000000805 -0.000002673 48 1 -0.000000803 0.000001117 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000065 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= 9.09D-13 DEPred=-2.36D-11 R=-3.86D-02 Trust test=-3.86D-02 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.21121125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 -0.00001 -0.00001 -2.84975 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 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3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-1.790115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625602 2 9 0 -3.560387 -0.997028 1.758462 3 9 0 -6.956534 -0.901353 -1.468955 4 8 0 -0.770051 0.266341 -1.211777 5 7 0 -2.127422 1.985368 0.758452 6 7 0 1.553466 -1.072888 0.258502 7 7 0 -1.847161 2.694292 -0.356554 8 7 0 -3.715142 3.485891 0.629603 9 7 0 8.604806 0.948078 -1.738069 10 6 0 -1.495739 -0.219740 -0.106950 11 6 0 -0.874990 -1.587784 0.300827 12 6 0 -1.371153 0.792301 1.060048 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802826 -2.540053 -0.894127 15 6 0 0.486436 -1.413596 0.912336 16 6 0 -3.933702 -0.792078 0.472927 17 6 0 -3.419115 -0.217995 -1.772635 18 6 0 2.652043 -0.969273 1.079839 19 6 0 -5.274920 -0.960550 0.168003 20 6 0 -4.754756 -0.376485 -2.130786 21 6 0 -3.248286 2.459364 1.322260 22 6 0 2.407036 -1.242423 2.403199 23 6 0 -5.662746 -0.745289 -1.148048 24 6 0 3.938457 -0.572861 0.494675 25 6 0 -2.827861 3.582710 -0.387805 26 6 0 5.135988 -0.650095 1.222210 27 6 0 3.975509 -0.100892 -0.826461 28 6 0 6.337635 -0.258575 0.653770 29 6 0 5.172018 0.291812 -1.406257 30 6 0 6.360801 0.216225 -0.666404 31 6 0 7.597643 0.619458 -1.257427 32 1 0 -1.535685 -2.012696 1.063684 33 1 0 -0.318987 1.059882 1.182471 34 1 0 -1.749381 0.384423 1.996088 35 1 0 -0.130767 -2.138339 -1.653806 36 1 0 -1.793454 -2.675381 -1.336235 37 1 0 -0.427949 -3.516436 -0.576273 38 1 0 -0.979133 1.217329 -1.286365 39 1 0 -2.686992 0.064215 -2.521121 40 1 0 -5.989053 -1.246859 0.931374 41 1 0 -5.092922 -0.218755 -3.149165 42 1 0 -3.672774 2.036702 2.221844 43 1 0 3.089896 -1.218570 3.241062 44 1 0 -2.894437 4.325753 -1.170331 45 1 0 5.135241 -1.030708 2.238696 46 1 0 3.048587 -0.045187 -1.387254 47 1 0 7.260725 -0.322527 1.220867 48 1 0 5.194293 0.658916 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450897 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550892 4.266661 6.300970 0.000000 5 N 4.998578 3.456602 6.051018 2.946068 0.000000 6 N 2.562269 5.329834 8.685253 3.058429 4.811634 7 N 5.874070 4.586315 6.346005 2.790433 1.350688 8 N 7.092960 4.625455 5.844525 4.736005 2.188384 9 N 9.346486 12.806291 15.673165 9.414334 11.067489 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370909 2.395154 3.813846 12 C 3.594498 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423248 2.826810 14 C 3.952463 4.125687 6.394050 2.824504 4.996500 15 C 1.749860 4.155266 7.831394 2.985432 4.290559 16 C 5.230962 1.354242 3.594490 3.737267 3.325414 17 C 6.230559 3.618770 3.615595 2.750760 3.595787 18 C 2.537308 6.249447 9.941112 4.299881 5.628187 19 C 6.549096 2.338913 2.347543 4.868563 4.351300 20 C 7.389889 4.115561 2.358248 4.139526 4.563873 21 C 5.881043 3.497760 5.730305 4.168014 1.341226 22 C 1.713114 6.007166 10.138360 5.043640 5.803890 23 C 7.500755 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616412 11.075404 5.078021 6.588552 25 C 7.018624 5.110486 6.190448 3.988962 2.087109 26 C 4.704941 8.719797 12.390907 6.453328 7.740663 27 C 4.966003 8.017145 10.980122 4.775318 6.641551 28 C 6.079132 9.986816 13.477909 7.367157 8.758049 29 C 6.285011 9.377177 12.187261 5.945305 7.799739 30 C 6.760639 10.285034 13.388221 7.151852 8.786923 31 C 8.185521 11.670914 14.634947 8.375266 10.025287 32 H 2.798285 2.369328 6.085634 3.310276 4.053127 33 H 3.249175 3.881922 7.411715 2.562340 2.075271 34 H 3.285811 2.290112 6.385466 3.356103 2.058563 35 H 4.398232 4.970760 6.939409 2.527164 5.177894 36 H 4.823028 3.939044 5.460969 3.117142 5.120726 37 H 3.893267 4.648717 7.089285 3.851014 5.910969 38 H 5.148862 4.564781 6.344405 0.976553 2.467739 39 H 6.424224 4.494874 4.502040 2.330214 3.841816 40 H 6.966793 2.577773 2.610933 5.841306 5.038789 41 H 8.342798 5.199921 2.600402 4.761933 5.377902 42 H 5.774120 3.070973 5.747803 4.832156 2.128911 43 H 2.450278 6.817144 11.100254 6.077165 6.606738 44 H 7.961936 6.111736 6.626647 4.581873 3.128245 45 H 4.438191 8.708943 12.648099 6.961363 8.002131 46 H 4.890286 7.381061 10.042018 3.835340 5.959721 47 H 6.784024 10.855433 14.481044 8.411771 9.678715 48 H 7.108610 9.844185 12.288028 6.099610 8.094233 6 7 8 9 10 6 N 0.000000 7 N 5.112163 0.000000 8 N 6.976992 2.255768 0.000000 9 N 7.602104 10.686509 12.799511 0.000000 10 C 3.187330 2.945739 4.381775 10.297833 0.000000 11 C 2.482803 4.439982 5.823807 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362118 1.549720 13 C 4.629039 3.311613 4.122953 11.725941 1.531752 14 C 3.005535 5.364512 6.864061 10.068904 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146862 4.286412 12.850324 2.570504 17 C 5.439018 3.599686 4.424607 12.080381 2.544383 18 C 1.375573 5.977272 7.784102 6.859463 4.378855 19 C 6.829910 5.038111 4.734640 14.139405 3.860908 20 C 6.781397 4.586030 4.859886 13.430807 3.839488 21 C 6.055180 2.199263 1.323437 12.334723 3.505946 22 C 2.314529 6.419669 7.936225 7.769218 4.751671 23 C 7.359308 5.197679 4.985588 14.379800 4.327128 24 C 2.448262 6.698677 8.664252 5.391958 5.478790 25 C 6.425600 1.323645 1.353426 11.809758 4.038818 26 C 3.733892 7.902012 9.787751 4.832195 6.777291 27 C 2.826342 6.475905 8.609950 4.833401 5.519635 28 C 4.869046 8.759627 10.727532 3.509554 7.870321 29 C 4.210433 7.492841 9.660667 3.510672 6.812406 30 C 5.062384 8.579480 10.672159 2.592225 7.888490 31 C 6.457101 9.711892 11.821863 1.163351 9.204208 32 H 3.327824 4.926442 5.930676 10.929115 2.141651 33 H 2.984712 2.715734 4.210113 9.390215 2.164435 34 H 4.006465 3.298482 3.917984 11.021381 2.202751 35 H 2.762019 5.289914 7.049373 9.265166 2.817257 36 H 4.038941 5.458576 6.746753 11.018836 2.762237 37 H 3.254810 6.374605 7.828944 10.142599 3.496949 38 H 3.747768 1.949216 4.037705 9.598355 1.929526 39 H 5.196229 3.508271 4.763614 11.353373 2.707016 40 H 7.574472 5.860605 5.259340 14.997480 4.724718 41 H 7.517727 5.178753 5.468251 13.819568 4.711136 42 H 6.390450 3.226984 2.153410 12.946234 3.905674 43 H 3.358200 7.254507 8.675265 7.739531 5.764972 44 H 7.139379 2.102542 2.149113 11.998483 4.873258 45 H 4.092927 8.328558 10.065690 5.636323 7.080227 46 H 2.449504 5.703984 7.892037 5.655194 4.724463 47 H 5.836265 9.723325 11.632855 3.489454 8.857163 48 H 4.844462 7.616641 9.834382 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485197 17 C 3.556422 3.638535 1.395847 3.606757 4.887930 18 C 3.664612 4.391998 5.858031 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826878 20 C 4.736303 4.795440 2.440053 4.672055 6.148682 21 C 4.801590 2.524179 3.399570 5.990560 5.395925 22 C 3.912919 4.496540 6.151304 4.781152 2.437350 23 C 5.072637 5.065337 2.795507 5.186952 6.519529 24 C 4.923101 5.511378 6.978104 5.317742 3.577391 25 C 5.569733 3.464774 4.004743 6.468799 6.134983 26 C 6.153053 6.667060 8.284593 6.581819 4.722000 27 C 5.197015 5.739643 6.963626 5.365311 4.113421 28 C 7.342569 7.790688 9.377593 7.654235 5.969711 29 C 6.558454 7.010438 8.228380 6.631779 5.498997 30 C 7.519751 7.943275 9.356032 7.678963 6.297372 31 C 8.893007 9.264981 10.649476 8.982337 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863494 4.219226 3.066964 35 H 2.162769 4.182370 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441812 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781911 3.728799 39 H 3.738428 3.884111 2.130352 3.602694 4.903387 40 H 5.164055 5.049726 3.426894 5.648164 6.477664 41 H 5.618508 5.708877 3.426470 5.373876 7.003762 42 H 4.965360 2.862824 3.707332 6.236390 5.560431 43 H 4.949912 5.357368 7.149924 5.830900 3.498429 44 H 6.419688 4.447501 4.797089 7.182647 6.979107 45 H 6.339443 6.858989 8.567867 6.881376 4.849455 46 H 4.541330 5.121013 6.101645 4.615291 3.704763 47 H 8.284758 8.705058 10.370764 8.626209 6.868523 48 H 7.023322 7.435398 8.466953 6.967765 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749814 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094454 2.428196 0.000000 21 C 3.429728 4.095828 6.828485 4.139488 4.715402 22 C 6.643321 7.240930 1.373288 8.005498 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707172 1.467795 9.227315 9.083147 25 C 4.593747 4.088116 7.273506 5.190206 4.735624 26 C 9.101695 9.074447 2.508411 10.468750 10.447213 27 C 8.044983 7.455831 2.477827 9.343361 8.831463 28 C 10.286773 10.054017 3.777594 11.643890 11.437167 29 C 9.360571 8.614041 3.757830 10.638854 9.975590 30 C 10.406322 9.851855 4.267278 11.724804 11.227258 31 C 11.745573 11.060548 5.696125 13.047266 12.423221 32 H 2.754884 3.848761 4.315791 3.986369 4.821228 33 H 4.123029 4.469497 3.599309 5.447252 5.719865 34 H 2.911259 4.165836 4.695162 4.192883 5.161622 35 H 4.560453 3.809865 4.072292 5.582874 4.971208 36 H 3.376471 2.978584 5.339538 4.162209 3.832172 37 H 4.562154 4.610647 4.326326 5.529885 5.567500 38 H 3.982751 2.872303 4.854440 5.031117 4.184330 39 H 3.354378 1.084380 6.522293 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335984 4.593894 7.095306 3.970977 5.093088 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474720 4.613427 7.991496 5.950029 5.147262 45 H 9.242327 9.483052 2.740984 10.614336 10.832009 46 H 7.264329 6.481477 2.664157 8.516894 7.845684 47 H 11.229207 11.091932 4.655977 12.595952 12.474305 48 H 9.686978 8.682654 4.627605 10.907025 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711882 8.830621 0.000000 24 C 7.844015 2.536932 9.742247 0.000000 25 C 2.088776 7.646945 5.229352 7.989407 0.000000 26 C 8.942863 3.031957 11.056213 1.403336 9.161424 27 C 7.959593 3.767479 9.665124 1.403399 7.749012 28 C 9.986188 4.413396 12.144652 2.424900 9.992330 29 C 9.112882 4.950854 10.887349 2.425464 8.710070 30 C 10.065834 5.213672 12.071544 2.799734 9.789911 31 C 11.299302 6.618850 13.330882 4.228608 10.873281 32 H 4.795746 4.234698 4.850846 5.688860 5.923269 33 H 3.249443 3.771205 6.102927 4.611372 3.889071 34 H 2.646912 4.481983 5.145509 5.960046 4.132204 35 H 6.301965 4.868511 5.727056 4.860584 6.450386 36 H 5.962360 5.803520 4.328058 6.373981 6.413519 37 H 6.875239 4.699524 5.950570 5.373739 7.496198 38 H 3.673777 5.579372 5.080082 5.528072 3.133726 39 H 4.563263 7.204537 3.375758 7.307357 4.117121 40 H 4.626087 8.524119 2.163803 9.959942 5.920989 41 H 5.528892 9.387546 2.146254 9.745193 5.216009 42 H 1.080780 6.910111 4.801629 8.229446 3.148697 43 H 7.575062 1.081149 9.802909 2.946122 8.440428 44 H 3.133947 8.478226 5.777500 8.570713 1.081153 45 H 9.127101 2.741347 11.320248 2.164144 9.570430 46 H 7.298277 4.026474 8.742693 2.147549 6.978050 47 H 10.871455 5.079608 13.145592 3.409910 10.937014 48 H 9.411624 5.892243 11.021970 3.410703 8.778580 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811243 6.131957 8.076765 7.510302 8.385451 33 H 5.716848 4.881178 6.806502 6.119035 6.982096 34 H 7.005528 6.401303 8.222840 7.712995 8.537694 35 H 6.182641 4.658024 7.120298 5.838360 6.975628 36 H 7.659281 6.337886 8.712960 7.571456 8.677669 37 H 6.512131 5.578439 7.609192 6.822848 7.747775 38 H 6.868400 5.147590 7.712166 6.221544 7.433787 39 H 8.701826 6.876630 9.572252 7.940954 9.237187 40 H 11.144831 10.183109 12.369358 11.506587 12.538437 41 H 11.132187 9.361906 12.046640 10.424366 11.727791 42 H 9.263500 8.506333 10.389198 9.717927 10.598525 43 H 2.930088 4.310250 4.261863 5.311691 5.293935 44 H 9.745308 8.179828 10.467786 9.021975 10.139112 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295789 3.306841 0.000000 34 H 9.899872 2.580934 1.778833 0.000000 35 H 8.215283 3.061753 4.278845 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524236 1.775893 37 H 9.054265 2.485512 4.903850 4.855916 1.774415 38 H 8.597637 4.033056 2.560416 3.472969 3.480695 39 H 10.376846 4.299988 4.507260 4.624589 3.483929 40 H 13.887847 4.520675 6.126479 4.665781 6.465092 41 H 12.858138 5.798298 6.571791 6.165770 5.526652 42 H 11.880076 4.722934 3.644497 2.545669 6.708014 43 H 6.628313 5.173743 4.587988 5.247681 5.931137 44 H 11.127801 6.856600 4.778549 5.183767 7.046709 45 H 4.583595 6.844428 5.935889 7.032743 6.641480 46 H 4.599187 5.558213 4.377810 5.886600 3.815839 47 H 2.672599 8.958695 7.704841 9.070985 8.136036 48 H 2.673289 8.038516 6.602134 8.237546 6.064597 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115727 4.659053 2.402306 0.000000 40 H 4.978532 6.192726 6.007486 4.954014 0.000000 41 H 4.495355 6.265497 4.738737 2.502602 4.302423 42 H 6.196410 7.013964 4.498290 5.230506 4.220454 43 H 6.849895 5.676925 6.556538 8.259584 9.368180 44 H 7.089116 8.242354 3.652966 4.475307 6.711767 45 H 7.968180 6.712077 7.407110 9.221824 11.202934 46 H 5.510525 4.979314 4.222162 5.847605 9.407390 47 H 9.698085 8.517422 8.749436 10.635277 13.285136 48 H 7.819001 7.243606 6.302774 7.904246 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430396 7.574253 0.000000 44 H 5.422332 4.165623 9.274273 0.000000 45 H 11.588944 9.326865 2.285490 10.236643 0.000000 46 H 8.331784 7.908005 4.774918 7.380495 4.298010 47 H 13.104219 11.229841 4.720158 11.421543 2.460728 48 H 10.349786 10.106364 6.331259 8.969585 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571429780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028462546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1662. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000825 -0.000001343 -0.000001138 2 9 0.000000573 -0.000000844 0.000000573 3 9 -0.000000683 0.000000886 0.000001912 4 8 -0.000000262 0.000000710 0.000000313 5 7 0.000000125 -0.000000398 0.000001792 6 7 0.000000204 -0.000000110 -0.000000986 7 7 -0.000000148 -0.000000165 0.000001846 8 7 0.000000024 -0.000000585 0.000002745 9 7 -0.000000586 0.000000679 -0.000002456 10 6 -0.000000148 0.000000042 0.000000621 11 6 0.000000155 -0.000000076 -0.000000600 12 6 0.000000468 -0.000000482 0.000000840 13 6 -0.000000256 0.000000318 0.000000806 14 6 -0.000000404 0.000000374 -0.000000998 15 6 0.000000229 -0.000000560 -0.000000753 16 6 0.000000211 -0.000000200 0.000001191 17 6 -0.000000611 0.000000994 0.000001068 18 6 0.000000421 -0.000000633 -0.000001337 19 6 -0.000000038 0.000000030 0.000001243 20 6 -0.000000862 0.000001180 0.000001476 21 6 0.000000978 -0.000000500 0.000002591 22 6 0.000000843 -0.000001350 -0.000001556 23 6 -0.000000113 0.000000767 0.000001698 24 6 0.000000106 -0.000000375 -0.000001667 25 6 0.000000159 0.000000714 0.000003334 26 6 0.000000433 -0.000000769 -0.000002150 27 6 -0.000000271 0.000000342 -0.000001344 28 6 0.000000163 -0.000000535 -0.000002286 29 6 -0.000000480 0.000000591 -0.000001560 30 6 -0.000000232 0.000000180 -0.000002081 31 6 -0.000000376 0.000000495 -0.000002295 32 1 0.000000305 -0.000000517 -0.000000468 33 1 0.000000430 -0.000000577 0.000000696 34 1 0.000000677 -0.000001071 0.000000775 35 1 -0.000000595 0.000000874 -0.000001051 36 1 -0.000000525 0.000000712 -0.000000766 37 1 -0.000000270 0.000000293 -0.000001677 38 1 -0.000000375 0.000000703 0.000001099 39 1 -0.000000870 0.000001336 0.000000992 40 1 0.000000341 -0.000000359 0.000001463 41 1 -0.000001081 0.000001751 0.000001664 42 1 0.000000795 -0.000001039 0.000002324 43 1 0.000001118 -0.000001770 -0.000001716 44 1 -0.000000316 0.000000664 0.000003248 45 1 0.000000760 -0.000001337 -0.000002269 46 1 -0.000000454 0.000000655 -0.000001076 47 1 0.000000436 -0.000000837 -0.000002643 48 1 -0.000000824 0.000001144 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000061 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.18D-12 DEPred=-1.79D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.64328640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -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 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.967926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645143 2.625602 2 9 0 -3.560378 -0.997024 1.758469 3 9 0 -6.956544 -0.901355 -1.468928 4 8 0 -0.770053 0.266322 -1.211792 5 7 0 -2.127410 1.985370 0.758426 6 7 0 1.553463 -1.072888 0.258505 7 7 0 -1.847150 2.694280 -0.356590 8 7 0 -3.715114 3.485909 0.629575 9 7 0 8.604796 0.948117 -1.738049 10 6 0 -1.495739 -0.219748 -0.106958 11 6 0 -0.874993 -1.587790 0.300829 12 6 0 -1.371147 0.792302 1.060031 13 6 0 -2.971510 -0.418702 -0.465823 14 6 0 -0.802831 -2.540069 -0.894117 15 6 0 0.486434 -1.413601 0.912338 16 6 0 -3.933700 -0.792078 0.472935 17 6 0 -3.419125 -0.218008 -1.772633 18 6 0 2.652040 -0.969279 1.079841 19 6 0 -5.274920 -0.960548 0.168020 20 6 0 -4.754768 -0.376496 -2.130775 21 6 0 -3.248262 2.459385 1.322240 22 6 0 2.407036 -1.242436 2.403199 23 6 0 -5.662753 -0.745293 -1.148030 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827838 3.582712 -0.387838 26 6 0 5.135991 -0.650147 1.222196 27 6 0 3.975495 -0.100830 -0.826435 28 6 0 6.337637 -0.258617 0.653760 29 6 0 5.172003 0.291884 -1.406227 30 6 0 6.360794 0.216245 -0.666392 31 6 0 7.597635 0.619489 -1.257410 32 1 0 -1.535688 -2.012695 1.063690 33 1 0 -0.318979 1.059879 1.182451 34 1 0 -1.749377 0.384432 1.996073 35 1 0 -0.130771 -2.138363 -1.653799 36 1 0 -1.793460 -2.675398 -1.336224 37 1 0 -0.427957 -3.516451 -0.576255 38 1 0 -0.979128 1.217310 -1.286383 39 1 0 -2.687005 0.064196 -2.521125 40 1 0 -5.989049 -1.246851 0.931397 41 1 0 -5.092940 -0.218771 -3.149153 42 1 0 -3.672747 2.036737 2.221832 43 1 0 3.089898 -1.218583 3.241061 44 1 0 -2.894412 4.325748 -1.170371 45 1 0 5.135250 -1.030813 2.238662 46 1 0 3.048568 -0.045085 -1.387215 47 1 0 7.260734 -0.322611 1.220842 48 1 0 5.194272 0.659036 -2.427348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450889 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550903 4.266662 6.300972 0.000000 5 N 4.998591 3.456611 6.051018 2.946066 0.000000 6 N 2.562269 5.329823 8.685255 3.058428 4.811620 7 N 5.874084 4.586322 6.346006 2.790428 1.350688 8 N 7.092972 4.625476 5.844542 4.736007 2.188384 9 N 9.346484 12.806275 15.673170 9.414329 11.067453 10 C 3.817431 2.889067 5.669209 1.408383 2.451620 11 C 2.840908 3.112075 6.370910 2.395155 3.813845 12 C 3.594511 2.912428 6.360878 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952457 4.125684 6.394057 2.824504 4.996500 15 C 1.749860 4.155257 7.831394 2.985436 4.290556 16 C 5.230959 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750763 3.595784 18 C 2.537307 6.249436 9.941113 4.299886 5.628179 19 C 6.549091 2.338913 2.347543 4.868564 4.351303 20 C 7.389891 4.115561 2.358248 4.139529 4.563870 21 C 5.881055 3.497782 5.730318 4.168017 1.341225 22 C 1.713114 6.007156 10.138359 5.043650 5.803896 23 C 7.500753 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616400 11.075406 5.078022 6.588535 25 C 7.018637 5.110502 6.190462 3.988963 2.087109 26 C 4.704941 8.719790 12.390910 6.453338 7.740673 27 C 4.966001 8.017124 10.980123 4.775304 6.641495 28 C 6.079131 9.986807 13.477914 7.367164 8.758050 29 C 6.285008 9.377157 12.187264 5.945292 7.799683 30 C 6.760637 10.285019 13.388225 7.151850 8.786894 31 C 8.185519 11.670899 14.634952 8.375262 10.025254 32 H 2.798282 2.369319 6.085631 3.310276 4.053128 33 H 3.249190 3.881921 7.411714 2.562343 2.075271 34 H 3.285824 2.290109 6.385458 3.356103 2.058563 35 H 4.398228 4.970757 6.939419 2.527164 5.177892 36 H 4.823024 3.939044 5.460978 3.117140 5.120727 37 H 3.893256 4.648711 7.089290 3.851014 5.910969 38 H 5.148872 4.564784 6.344412 0.976553 2.467734 39 H 6.424232 4.494874 4.502041 2.330217 3.841811 40 H 6.966785 2.577772 2.610933 5.841307 5.038793 41 H 8.342802 5.199921 2.600402 4.761936 5.377898 42 H 5.774131 3.071000 5.747818 4.832161 2.128911 43 H 2.450279 6.817135 11.100253 6.077176 6.606746 44 H 7.961950 6.111752 6.626662 4.581873 3.128245 45 H 4.438191 8.708942 12.648101 6.961379 8.002167 46 H 4.890284 7.381035 10.042018 3.835312 5.959637 47 H 6.784024 10.855428 14.481049 8.411783 9.678731 48 H 7.108607 9.844160 12.288031 6.099588 8.094154 6 7 8 9 10 6 N 0.000000 7 N 5.112149 0.000000 8 N 6.976978 2.255767 0.000000 9 N 7.602105 10.686472 12.799461 0.000000 10 C 3.187325 2.945737 4.381780 10.297824 0.000000 11 C 2.482803 4.439979 5.823812 10.022687 1.556649 12 C 3.560157 2.418867 3.596525 10.362093 1.549719 13 C 4.629037 3.311612 4.122964 11.725938 1.531753 14 C 3.005541 5.364508 6.864069 10.068918 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498526 4.146865 4.286430 12.850316 2.570504 17 C 5.439022 3.599681 4.424615 12.080386 2.544384 18 C 1.375573 5.977266 7.784092 6.859462 4.378854 19 C 6.829906 5.038114 4.734661 14.139400 3.860908 20 C 6.781401 4.586027 4.859896 13.430815 3.839489 21 C 6.055167 2.199263 1.323437 12.334678 3.505951 22 C 2.314530 6.419678 7.936227 7.769215 4.751676 23 C 7.359309 5.197679 4.985604 14.379803 4.327128 24 C 2.448262 6.698662 8.664231 5.391958 5.478787 25 C 6.425587 1.323645 1.353425 11.809711 4.038822 26 C 3.733888 7.902026 9.787759 4.832195 6.777296 27 C 2.826346 6.475847 8.609886 4.833400 5.519619 28 C 4.869044 8.759632 10.727528 3.509554 7.870323 29 C 4.210436 7.492781 9.660597 3.510671 6.812390 30 C 5.062384 8.579451 10.672120 2.592225 7.888484 31 C 6.457101 9.711858 11.821817 1.163351 9.204201 32 H 3.327824 4.926440 5.930682 10.929116 2.141651 33 H 2.984696 2.715736 4.210110 9.390185 2.164436 34 H 4.006454 3.298482 3.917984 11.021357 2.202749 35 H 2.762026 5.289910 7.049379 9.265182 2.817257 36 H 4.038946 5.458572 6.746765 11.018850 2.762237 37 H 3.254819 6.374602 7.828951 10.142621 3.496949 38 H 3.747760 1.949209 4.037704 9.598337 1.929526 39 H 5.196236 3.508263 4.763617 11.353382 2.707017 40 H 7.574466 5.860610 5.259363 14.997472 4.724718 41 H 7.517734 5.178748 5.468258 13.819581 4.711137 42 H 6.390438 3.226984 2.153410 12.946190 3.905682 43 H 3.358199 7.254518 8.675269 7.739525 5.764978 44 H 7.139366 2.102542 2.149113 11.998435 4.873260 45 H 4.092920 8.328599 10.065728 5.636324 7.080238 46 H 2.449513 5.703890 7.891943 5.655193 4.724436 47 H 5.836262 9.723347 11.632869 3.489455 8.857169 48 H 4.844467 7.616553 9.834284 3.491472 7.135315 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488859 0.000000 16 C 3.165197 3.069466 1.395166 3.837531 4.485192 17 C 3.556424 3.638533 1.395847 3.606764 4.887934 18 C 3.664611 4.391992 5.858031 4.277854 2.217055 19 C 4.446396 4.371226 2.449705 4.860309 5.826875 20 C 4.736306 4.795438 2.440053 4.672063 6.148685 21 C 4.801595 2.524180 3.399581 5.990569 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186958 6.519529 24 C 4.923101 5.511365 6.978103 5.317748 3.577390 25 C 5.569736 3.464775 4.004752 6.468804 6.134982 26 C 6.153049 6.667068 8.284597 6.581808 4.721997 27 C 5.197019 5.739601 6.963617 5.365340 4.113423 28 C 7.342567 7.790689 9.377596 7.654230 5.969709 29 C 6.558458 7.010396 8.228372 6.631807 5.498999 30 C 7.519752 7.943254 9.356029 7.678975 6.297372 31 C 8.893009 9.264957 10.649472 8.982350 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863489 4.219225 3.066962 35 H 2.162769 4.182368 3.526799 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781911 3.728799 39 H 3.738431 3.884109 2.130352 3.602702 4.903393 40 H 5.164052 5.049725 3.426894 5.648166 6.477658 41 H 5.618512 5.708875 3.426470 5.373886 7.003767 42 H 4.965368 2.862825 3.707345 6.236403 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419690 4.447502 4.797097 7.182651 6.979106 45 H 6.339435 6.859017 8.567874 6.881349 4.849449 46 H 4.541339 5.120948 6.101630 4.615340 3.704769 47 H 8.284754 8.705070 10.370770 8.626196 6.868520 48 H 7.023329 7.435340 8.466941 6.967806 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749819 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094459 2.428196 0.000000 21 C 3.429746 4.095835 6.828474 4.139506 4.715411 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875235 7.707177 1.467794 9.227311 9.083153 25 C 4.593762 4.088123 7.273498 5.190222 4.735633 26 C 9.101694 9.074456 2.508410 10.468749 10.447221 27 C 8.044971 7.455831 2.477827 9.343353 8.831466 28 C 10.286770 10.054025 3.777593 11.643888 11.437176 29 C 9.360559 8.614042 3.757829 10.638847 9.975595 30 C 10.406315 9.851861 4.267277 11.724800 11.227265 31 C 11.745565 11.060553 5.696124 13.047262 12.423229 32 H 2.754879 3.848761 4.315791 3.986363 4.821227 33 H 4.123028 4.469498 3.599301 5.447251 5.719866 34 H 2.911253 4.165830 4.695156 4.192876 5.161615 35 H 4.560455 3.809876 4.072295 5.582880 4.971220 36 H 3.376475 2.978591 5.339540 4.162215 3.832181 37 H 4.562154 4.610654 4.326329 5.529886 5.567508 38 H 3.982755 2.872310 4.854438 5.031122 4.184337 39 H 3.354378 1.084380 6.522302 3.870260 2.149937 40 H 2.154406 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403967 1.084588 42 H 3.336005 4.593903 7.095295 3.970997 5.093099 43 H 7.561438 8.276814 2.219176 8.915175 9.544869 44 H 5.474734 4.613433 7.991489 5.950045 5.147272 45 H 9.242329 9.483062 2.740982 10.614337 10.832016 46 H 7.264312 6.481473 2.664158 8.516882 7.845685 47 H 11.229208 11.091943 4.655976 12.595952 12.474315 48 H 9.686962 8.682652 4.627605 10.907015 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711896 8.830621 0.000000 24 C 7.843994 2.536931 9.742248 0.000000 25 C 2.088776 7.646950 5.229365 7.989388 0.000000 26 C 8.942868 3.031959 11.056216 1.403336 9.161434 27 C 7.959533 3.767475 9.665122 1.403399 7.748947 28 C 9.986183 4.413396 12.144656 2.424900 9.992330 29 C 9.112818 4.950850 10.887348 2.425464 8.710001 30 C 10.065798 5.213669 12.071546 2.799734 9.789875 31 C 11.299260 6.618848 13.330884 4.228608 10.873239 32 H 4.795754 4.234697 4.850843 5.688859 5.923273 33 H 3.249439 3.771212 6.102926 4.611356 3.889070 34 H 2.646911 4.481988 5.145500 5.960034 4.132204 35 H 6.301971 4.868509 5.727065 4.860591 6.450389 36 H 5.962372 5.803518 4.328067 6.373986 6.413527 37 H 6.875247 4.699519 5.950575 5.373748 7.496202 38 H 3.673776 5.579379 5.080089 5.528065 3.133726 39 H 4.563266 7.204547 3.375758 7.307367 4.117123 40 H 4.626107 8.524111 2.163803 9.959934 5.921007 41 H 5.528898 9.387553 2.146254 9.745202 5.216016 42 H 1.080780 6.910111 4.801643 8.229425 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440435 44 H 3.133947 8.478232 5.777514 8.570694 1.081153 45 H 9.127134 2.741352 11.320251 2.164144 9.570469 46 H 7.298190 4.026469 8.742689 2.147550 6.977952 47 H 10.871466 5.079609 13.145597 3.409910 10.937032 48 H 9.411537 5.892238 11.021968 3.410703 8.778480 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510306 8.385451 33 H 5.716859 4.881125 6.806503 6.118984 6.982071 34 H 7.005536 6.401265 8.222841 7.712958 8.537674 35 H 6.182630 4.658057 7.120293 5.838391 6.975641 36 H 7.659271 6.337912 8.712956 7.571482 8.677680 37 H 6.512115 5.578481 7.609184 6.822890 7.747793 38 H 6.868409 5.147556 7.712170 6.221510 7.433772 39 H 8.701839 6.876635 9.572265 7.940960 9.237197 40 H 11.144826 10.183098 12.369353 11.506576 12.538429 41 H 11.132197 9.361915 12.046652 10.424377 11.727804 42 H 9.263503 8.506276 10.389191 9.717867 10.598490 43 H 2.930091 4.310242 4.261863 5.311682 5.293929 44 H 9.745321 8.179762 10.467788 9.021904 10.139075 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295761 3.306841 0.000000 34 H 9.899850 2.580934 1.778833 0.000000 35 H 8.215298 3.061753 4.278842 4.722917 0.000000 36 H 9.952645 2.503040 4.740265 4.524236 1.775893 37 H 9.054286 2.485512 4.903848 4.855915 1.774415 38 H 8.597621 4.033055 2.560414 3.472965 3.480696 39 H 10.376855 4.299988 4.507261 4.624584 3.483941 40 H 13.887839 4.520668 6.126477 4.665774 6.465095 41 H 12.858152 5.798297 6.571792 6.165762 5.526666 42 H 11.880035 4.722946 3.644492 2.545670 6.708023 43 H 6.628307 5.173742 4.587996 5.247688 5.931135 44 H 11.127757 6.856604 4.778548 5.183768 7.046711 45 H 4.583596 6.844419 5.935924 7.032770 6.641453 46 H 4.599186 5.558222 4.377728 5.886544 3.815897 47 H 2.672600 8.958689 7.704856 9.070997 8.136022 48 H 2.673289 8.038523 6.602065 8.237495 6.064643 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115733 4.659061 2.402312 0.000000 40 H 4.978537 6.192725 6.007491 4.954014 0.000000 41 H 4.495365 6.265506 4.738744 2.502602 4.302423 42 H 6.196427 7.013976 4.498290 5.230511 4.220477 43 H 6.849892 5.676919 6.556546 8.259595 9.368171 44 H 7.089122 8.242358 3.652965 4.475308 6.711786 45 H 7.968154 6.712036 7.407133 9.221837 11.202930 46 H 5.510570 4.979384 4.222102 5.847605 9.407376 47 H 9.698072 8.517402 8.749449 10.635292 13.285133 48 H 7.819040 7.243666 6.302724 7.904248 11.831325 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430403 7.574253 0.000000 44 H 5.422339 4.165623 9.274282 0.000000 45 H 11.588953 9.326895 2.285504 10.236685 0.000000 46 H 8.331791 7.907926 4.774908 7.380394 4.298010 47 H 13.104232 11.229849 4.720161 11.421564 2.460729 48 H 10.349796 10.106283 6.331249 8.969480 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629285 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571037971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028071224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2813 2472. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000957 -0.000001456 -0.000001049 2 9 0.000000614 -0.000000848 0.000000894 3 9 -0.000000348 0.000000946 0.000002008 4 8 -0.000000554 0.000000539 0.000000567 5 7 0.000000495 -0.000000331 0.000001862 6 7 -0.000000019 -0.000000250 -0.000001189 7 7 0.000000073 0.000000595 0.000002330 8 7 0.000000641 0.000000064 0.000003554 9 7 -0.000000541 0.000000703 -0.000002461 10 6 0.000000073 0.000000117 0.000000212 11 6 -0.000000010 -0.000000243 -0.000000415 12 6 0.000000308 -0.000000576 0.000000983 13 6 -0.000000076 0.000000267 0.000000870 14 6 -0.000000319 0.000000569 -0.000001046 15 6 0.000000315 -0.000000442 -0.000000977 16 6 0.000000102 -0.000000124 0.000000711 17 6 -0.000000570 0.000000983 0.000001153 18 6 0.000000328 -0.000000651 -0.000001419 19 6 0.000000161 0.000000015 0.000001466 20 6 -0.000000596 0.000001243 0.000001455 21 6 0.000000063 -0.000000755 0.000002203 22 6 0.000000773 -0.000001291 -0.000001377 23 6 -0.000000727 0.000000650 0.000001514 24 6 0.000000214 -0.000000351 -0.000001608 25 6 -0.000000306 -0.000000190 0.000002361 26 6 0.000000389 -0.000000778 -0.000002030 27 6 -0.000000272 0.000000297 -0.000001450 28 6 0.000000305 -0.000000476 -0.000002309 29 6 -0.000000481 0.000000609 -0.000001673 30 6 -0.000000200 0.000000188 -0.000002038 31 6 -0.000000440 0.000000428 -0.000002265 32 1 0.000000366 -0.000000549 -0.000000525 33 1 0.000000471 -0.000000674 0.000000680 34 1 0.000000751 -0.000000945 0.000000877 35 1 -0.000000625 0.000000829 -0.000001043 36 1 -0.000000500 0.000000737 -0.000000733 37 1 -0.000000271 0.000000297 -0.000001642 38 1 -0.000000448 0.000000658 0.000000890 39 1 -0.000000850 0.000001393 0.000000973 40 1 0.000000262 -0.000000359 0.000001421 41 1 -0.000001088 0.000001744 0.000001667 42 1 0.000000878 -0.000001129 0.000002368 43 1 0.000001071 -0.000001789 -0.000001650 44 1 -0.000000265 0.000000669 0.000003307 45 1 0.000000768 -0.000001266 -0.000002313 46 1 -0.000000489 0.000000622 -0.000001032 47 1 0.000000416 -0.000000810 -0.000002665 48 1 -0.000000800 0.000001116 -0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003554 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000063 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= -1.77D-11 DEPred=-1.97D-11 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.98089633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 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-3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.910500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645127 2.625602 2 9 0 -3.560387 -0.997027 1.758462 3 9 0 -6.956533 -0.901356 -1.468955 4 8 0 -0.770051 0.266343 -1.211777 5 7 0 -2.127424 1.985369 0.758453 6 7 0 1.553467 -1.072886 0.258503 7 7 0 -1.847164 2.694293 -0.356554 8 7 0 -3.715146 3.485889 0.629602 9 7 0 8.604808 0.948073 -1.738070 10 6 0 -1.495739 -0.219738 -0.106949 11 6 0 -0.874989 -1.587782 0.300827 12 6 0 -1.371154 0.792303 1.060049 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802825 -2.540051 -0.894127 15 6 0 0.486437 -1.413594 0.912337 16 6 0 -3.933702 -0.792078 0.472927 17 6 0 -3.419115 -0.217996 -1.772635 18 6 0 2.652044 -0.969272 1.079840 19 6 0 -5.274920 -0.960551 0.168003 20 6 0 -4.754755 -0.376487 -2.130786 21 6 0 -3.248289 2.459363 1.322259 22 6 0 2.407037 -1.242421 2.403199 23 6 0 -5.662745 -0.745291 -1.148048 24 6 0 3.938458 -0.572861 0.494675 25 6 0 -2.827865 3.582710 -0.387805 26 6 0 5.135989 -0.650099 1.222209 27 6 0 3.975509 -0.100889 -0.826460 28 6 0 6.337636 -0.258580 0.653768 29 6 0 5.172019 0.291814 -1.406256 30 6 0 6.360802 0.216223 -0.666405 31 6 0 7.597645 0.619454 -1.257428 32 1 0 -1.535684 -2.012694 1.063685 33 1 0 -0.318989 1.059884 1.182471 34 1 0 -1.749382 0.384424 1.996088 35 1 0 -0.130766 -2.138337 -1.653806 36 1 0 -1.793453 -2.675380 -1.336234 37 1 0 -0.427948 -3.516435 -0.576272 38 1 0 -0.979134 1.217330 -1.286365 39 1 0 -2.686991 0.064215 -2.521121 40 1 0 -5.989053 -1.246860 0.931374 41 1 0 -5.092922 -0.218757 -3.149166 42 1 0 -3.672777 2.036700 2.221843 43 1 0 3.089897 -1.218567 3.241062 44 1 0 -2.894441 4.325753 -1.170331 45 1 0 5.135242 -1.030714 2.238693 46 1 0 3.048587 -0.045181 -1.387252 47 1 0 7.260727 -0.322535 1.220864 48 1 0 5.194294 0.658920 -2.427394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450897 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550892 4.266661 6.300969 0.000000 5 N 4.998578 3.456601 6.051018 2.946068 0.000000 6 N 2.562269 5.329834 8.685254 3.058430 4.811635 7 N 5.874071 4.586314 6.346005 2.790434 1.350688 8 N 7.092960 4.625453 5.844523 4.736005 2.188384 9 N 9.346486 12.806292 15.673166 9.414336 11.067493 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370909 2.395154 3.813846 12 C 3.594498 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952463 4.125688 6.394050 2.824504 4.996500 15 C 1.749860 4.155266 7.831394 2.985432 4.290559 16 C 5.230962 1.354241 3.594490 3.737267 3.325414 17 C 6.230559 3.618770 3.615595 2.750760 3.595787 18 C 2.537307 6.249448 9.941112 4.299882 5.628189 19 C 6.549096 2.338913 2.347543 4.868562 4.351300 20 C 7.389889 4.115561 2.358248 4.139526 4.563873 21 C 5.881043 3.497758 5.730303 4.168014 1.341226 22 C 1.713114 6.007166 10.138360 5.043640 5.803891 23 C 7.500755 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616413 11.075405 5.078022 6.588554 25 C 7.018624 5.110484 6.190447 3.988962 2.087109 26 C 4.704941 8.719798 12.390907 6.453330 7.740667 27 C 4.966003 8.017145 10.980122 4.775319 6.641552 28 C 6.079132 9.986817 13.477910 7.367159 8.758054 29 C 6.285010 9.377178 12.187262 5.945306 7.799741 30 C 6.760639 10.285035 13.388222 7.151854 8.786927 31 C 8.185521 11.670916 14.634948 8.375268 10.025291 32 H 2.798285 2.369329 6.085634 3.310276 4.053127 33 H 3.249176 3.881922 7.411715 2.562340 2.075272 34 H 3.285811 2.290112 6.385466 3.356103 2.058563 35 H 4.398233 4.970760 6.939408 2.527165 5.177894 36 H 4.823029 3.939044 5.460968 3.117142 5.120726 37 H 3.893267 4.648717 7.089284 3.851014 5.910969 38 H 5.148863 4.564781 6.344404 0.976553 2.467739 39 H 6.424223 4.494874 4.502040 2.330214 3.841817 40 H 6.966794 2.577773 2.610933 5.841306 5.038788 41 H 8.342798 5.199921 2.600403 4.761933 5.377902 42 H 5.774119 3.070970 5.747802 4.832156 2.128911 43 H 2.450278 6.817144 11.100254 6.077165 6.606739 44 H 7.961937 6.111735 6.626646 4.581873 3.128245 45 H 4.438191 8.708945 12.648100 6.961364 8.002137 46 H 4.890286 7.381061 10.042018 3.835340 5.959721 47 H 6.784024 10.855435 14.481045 8.411773 9.678721 48 H 7.108609 9.844185 12.288029 6.099611 8.094234 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976993 2.255768 0.000000 9 N 7.602104 10.686514 12.799518 0.000000 10 C 3.187330 2.945740 4.381775 10.297834 0.000000 11 C 2.482803 4.439982 5.823807 10.022685 1.556649 12 C 3.560171 2.418867 3.596525 10.362121 1.549720 13 C 4.629039 3.311614 4.122952 11.725943 1.531752 14 C 3.005535 5.364512 6.864060 10.068903 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498532 4.146862 4.286410 12.850325 2.570504 17 C 5.439018 3.599686 4.424606 12.080382 2.544383 18 C 1.375573 5.977274 7.784105 6.859463 4.378855 19 C 6.829910 5.038111 4.734638 14.139406 3.860907 20 C 6.781397 4.586031 4.859885 13.430808 3.839488 21 C 6.055182 2.199263 1.323437 12.334728 3.505945 22 C 2.314529 6.419671 7.936226 7.769217 4.751672 23 C 7.359309 5.197679 4.985586 14.379801 4.327127 24 C 2.448262 6.698680 8.664255 5.391958 5.478791 25 C 6.425602 1.323645 1.353426 11.809764 4.038818 26 C 3.733892 7.902017 9.787756 4.832195 6.777293 27 C 2.826342 6.475907 8.609952 4.833401 5.519636 28 C 4.869046 8.759632 10.727538 3.509554 7.870323 29 C 4.210433 7.492843 9.660670 3.510672 6.812407 30 C 5.062384 8.579484 10.672164 2.592225 7.888492 31 C 6.457100 9.711896 11.821868 1.163351 9.204210 32 H 3.327824 4.926442 5.930675 10.929115 2.141651 33 H 2.984714 2.715733 4.210113 9.390218 2.164435 34 H 4.006465 3.298482 3.917984 11.021383 2.202751 35 H 2.762019 5.289915 7.049373 9.265165 2.817257 36 H 4.038941 5.458576 6.746752 11.018835 2.762237 37 H 3.254809 6.374605 7.828943 10.142597 3.496949 38 H 3.747769 1.949217 4.037704 9.598358 1.929526 39 H 5.196229 3.508272 4.763614 11.353374 2.707016 40 H 7.574472 5.860605 5.259337 14.997481 4.724718 41 H 7.517727 5.178754 5.468250 13.819569 4.711136 42 H 6.390451 3.226984 2.153410 12.946239 3.905673 43 H 3.358200 7.254508 8.675266 7.739531 5.764972 44 H 7.139380 2.102542 2.149113 11.998490 4.873258 45 H 4.092927 8.328564 10.065697 5.636323 7.080229 46 H 2.449504 5.703984 7.892037 5.655194 4.724463 47 H 5.836265 9.723332 11.632863 3.489454 8.857165 48 H 4.844462 7.616642 9.834383 3.491473 7.135338 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485197 17 C 3.556421 3.638535 1.395847 3.606756 4.887930 18 C 3.664612 4.391999 5.858031 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826878 20 C 4.736303 4.795441 2.440053 4.672054 6.148681 21 C 4.801589 2.524179 3.399569 5.990560 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519529 24 C 4.923101 5.511380 6.978105 5.317742 3.577391 25 C 5.569733 3.464774 4.004743 6.468799 6.134983 26 C 6.153053 6.667063 8.284594 6.581817 4.722000 27 C 5.197015 5.739644 6.963626 5.365312 4.113421 28 C 7.342569 7.790691 9.377594 7.654233 5.969711 29 C 6.558454 7.010439 8.228381 6.631779 5.498997 30 C 7.519751 7.943278 9.356033 7.678962 6.297372 31 C 8.893007 9.264984 10.649477 8.982336 7.707817 32 H 1.094997 2.809821 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863494 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441812 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781911 3.728799 39 H 3.738427 3.884111 2.130352 3.602693 4.903386 40 H 5.164055 5.049726 3.426894 5.648164 6.477664 41 H 5.618508 5.708877 3.426470 5.373875 7.003761 42 H 4.965359 2.862824 3.707331 6.236389 5.560431 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419688 4.447501 4.797089 7.182647 6.979107 45 H 6.339443 6.858993 8.567868 6.881374 4.849455 46 H 4.541330 5.121013 6.101645 4.615293 3.704764 47 H 8.284757 8.705062 10.370766 8.626207 6.868523 48 H 7.023322 7.435398 8.466954 6.967766 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749814 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429726 4.095827 6.828487 4.139487 4.715401 22 C 6.643322 7.240930 1.373288 8.005499 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707172 1.467795 9.227316 9.083148 25 C 4.593746 4.088116 7.273508 5.190205 4.735623 26 C 9.101696 9.074448 2.508411 10.468751 10.447213 27 C 8.044984 7.455831 2.477827 9.343362 8.831463 28 C 10.286774 10.054018 3.777594 11.643891 11.437168 29 C 9.360571 8.614041 3.757830 10.638855 9.975591 30 C 10.406323 9.851856 4.267278 11.724805 11.227259 31 C 11.745574 11.060549 5.696125 13.047267 12.423222 32 H 2.754885 3.848761 4.315791 3.986369 4.821228 33 H 4.123029 4.469497 3.599311 5.447252 5.719865 34 H 2.911259 4.165836 4.695163 4.192883 5.161622 35 H 4.560452 3.809864 4.072292 5.582874 4.971207 36 H 3.376471 2.978584 5.339537 4.162208 3.832171 37 H 4.562154 4.610647 4.326325 5.529885 5.567500 38 H 3.982750 2.872303 4.854442 5.031116 4.184330 39 H 3.354378 1.084380 6.522293 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335982 4.593893 7.095308 3.970975 5.093087 43 H 7.561442 8.276807 2.219177 8.915180 9.544864 44 H 5.474719 4.613427 7.991498 5.950028 5.147262 45 H 9.242328 9.483053 2.740984 10.614337 10.832009 46 H 7.264329 6.481477 2.664157 8.516894 7.845684 47 H 11.229209 11.091933 4.655977 12.595953 12.474305 48 H 9.686979 8.682655 4.627605 10.907025 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711881 8.830622 0.000000 24 C 7.844018 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229351 7.989410 0.000000 26 C 8.942868 3.031957 11.056213 1.403336 9.161429 27 C 7.959594 3.767479 9.665124 1.403399 7.749014 28 C 9.986194 4.413396 12.144653 2.424900 9.992337 29 C 9.112884 4.950853 10.887349 2.425464 8.710073 30 C 10.065838 5.213671 12.071545 2.799734 9.789916 31 C 11.299307 6.618850 13.330883 4.228608 10.873287 32 H 4.795746 4.234698 4.850846 5.688860 5.923268 33 H 3.249444 3.771207 6.102927 4.611374 3.889071 34 H 2.646912 4.481984 5.145509 5.960047 4.132204 35 H 6.301965 4.868511 5.727055 4.860584 6.450386 36 H 5.962359 5.803520 4.328058 6.373980 6.413519 37 H 6.875238 4.699524 5.950569 5.373738 7.496198 38 H 3.673776 5.579373 5.080082 5.528074 3.133726 39 H 4.563262 7.204537 3.375758 7.307358 4.117122 40 H 4.626085 8.524120 2.163803 9.959943 5.920987 41 H 5.528891 9.387546 2.146254 9.745193 5.216009 42 H 1.080780 6.910113 4.801627 8.229448 3.148697 43 H 7.575063 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478227 5.777499 8.570716 1.081153 45 H 9.127108 2.741348 11.320249 2.164144 9.570437 46 H 7.298276 4.026473 8.742693 2.147549 6.978049 47 H 10.871461 5.079608 13.145593 3.409910 10.937022 48 H 9.411626 5.892243 11.021970 3.410703 8.778581 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716853 4.881179 6.806506 6.119036 6.982099 34 H 7.005531 6.401303 8.222843 7.712996 8.537696 35 H 6.182639 4.658025 7.120296 5.838360 6.975627 36 H 7.659280 6.337886 8.712959 7.571456 8.677668 37 H 6.512128 5.578439 7.609188 6.822848 7.747773 38 H 6.868403 5.147592 7.712169 6.221546 7.433790 39 H 8.701827 6.876630 9.572253 7.940955 9.237188 40 H 11.144832 10.183110 12.369359 11.506587 12.538438 41 H 11.132187 9.361906 12.046641 10.424366 11.727792 42 H 9.263505 8.506334 10.389203 9.717929 10.598529 43 H 2.930089 4.310250 4.261863 5.311690 5.293935 44 H 9.745314 8.179830 10.467793 9.021978 10.139117 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295792 3.306841 0.000000 34 H 9.899874 2.580934 1.778833 0.000000 35 H 8.215282 3.061753 4.278845 4.722919 0.000000 36 H 9.952631 2.503039 4.740266 4.524236 1.775893 37 H 9.054263 2.485512 4.903850 4.855916 1.774415 38 H 8.597640 4.033056 2.560416 3.472969 3.480696 39 H 10.376847 4.299988 4.507259 4.624589 3.483929 40 H 13.887848 4.520675 6.126479 4.665781 6.465092 41 H 12.858139 5.798298 6.571791 6.165770 5.526651 42 H 11.880081 4.722933 3.644497 2.545669 6.708013 43 H 6.628312 5.173743 4.587989 5.247681 5.931137 44 H 11.127807 6.856600 4.778549 5.183767 7.046709 45 H 4.583595 6.844428 5.935895 7.032747 6.641478 46 H 4.599187 5.558214 4.377809 5.886599 3.815841 47 H 2.672599 8.958694 7.704846 9.070988 8.136034 48 H 2.673289 8.038517 6.602134 8.237546 6.064598 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115727 4.659052 2.402306 0.000000 40 H 4.978532 6.192726 6.007486 4.954014 0.000000 41 H 4.495354 6.265496 4.738736 2.502602 4.302423 42 H 6.196408 7.013963 4.498290 5.230505 4.220452 43 H 6.849894 5.676924 6.556539 8.259584 9.368180 44 H 7.089116 8.242354 3.652966 4.475308 6.711766 45 H 7.968177 6.712073 7.407114 9.221824 11.202935 46 H 5.510527 4.979316 4.222161 5.847605 9.407390 47 H 9.698083 8.517418 8.749440 10.635278 13.285137 48 H 7.819002 7.243607 6.302775 7.904246 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995968 0.000000 43 H 10.430396 7.574255 0.000000 44 H 5.422332 4.165623 9.274275 0.000000 45 H 11.588945 9.326871 2.285491 10.236650 0.000000 46 H 8.331784 7.908004 4.774917 7.380494 4.298010 47 H 13.104220 11.229847 4.720159 11.421551 2.460728 48 H 10.349786 10.106365 6.331259 8.969587 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570792578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027825318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3022 2447. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000800 -0.000001345 -0.000001140 2 9 0.000000584 -0.000000849 0.000000585 3 9 -0.000000671 0.000000883 0.000001916 4 8 -0.000000234 0.000000744 0.000000304 5 7 0.000000207 -0.000000410 0.000001691 6 7 0.000000151 -0.000000120 -0.000000954 7 7 -0.000000192 -0.000000141 0.000001807 8 7 -0.000000016 -0.000000537 0.000002675 9 7 -0.000000600 0.000000678 -0.000002449 10 6 -0.000000123 0.000000040 0.000000628 11 6 0.000000160 -0.000000039 -0.000000573 12 6 0.000000478 -0.000000505 0.000000846 13 6 -0.000000239 0.000000331 0.000000814 14 6 -0.000000392 0.000000377 -0.000001001 15 6 0.000000285 -0.000000566 -0.000000796 16 6 0.000000200 -0.000000219 0.000001246 17 6 -0.000000668 0.000000993 0.000001002 18 6 0.000000392 -0.000000628 -0.000001380 19 6 -0.000000071 0.000000027 0.000001229 20 6 -0.000000872 0.000001172 0.000001495 21 6 0.000000955 -0.000000495 0.000002673 22 6 0.000000850 -0.000001362 -0.000001540 23 6 -0.000000098 0.000000792 0.000001649 24 6 0.000000121 -0.000000381 -0.000001664 25 6 0.000000231 0.000000669 0.000003376 26 6 0.000000447 -0.000000767 -0.000002151 27 6 -0.000000280 0.000000353 -0.000001361 28 6 0.000000159 -0.000000535 -0.000002293 29 6 -0.000000463 0.000000585 -0.000001554 30 6 -0.000000234 0.000000179 -0.000002078 31 6 -0.000000368 0.000000498 -0.000002301 32 1 0.000000289 -0.000000518 -0.000000461 33 1 0.000000413 -0.000000573 0.000000691 34 1 0.000000670 -0.000001085 0.000000792 35 1 -0.000000598 0.000000871 -0.000001048 36 1 -0.000000531 0.000000711 -0.000000768 37 1 -0.000000271 0.000000296 -0.000001678 38 1 -0.000000362 0.000000694 0.000001104 39 1 -0.000000872 0.000001331 0.000001001 40 1 0.000000341 -0.000000360 0.000001471 41 1 -0.000001076 0.000001748 0.000001682 42 1 0.000000767 -0.000001056 0.000002366 43 1 0.000001136 -0.000001763 -0.000001699 44 1 -0.000000318 0.000000651 0.000003261 45 1 0.000000754 -0.000001336 -0.000002261 46 1 -0.000000451 0.000000654 -0.000001072 47 1 0.000000434 -0.000000833 -0.000002644 48 1 -0.000000825 0.000001146 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000064 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= -1.18D-11 DEPred=-1.91D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.31881095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 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D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? 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=-2.120995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645147 2.625602 2 9 0 -3.560377 -0.997023 1.758470 3 9 0 -6.956545 -0.901353 -1.468926 4 8 0 -0.770053 0.266319 -1.211794 5 7 0 -2.127407 1.985370 0.758424 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847147 2.694278 -0.356593 8 7 0 -3.715109 3.485911 0.629573 9 7 0 8.604794 0.948124 -1.738047 10 6 0 -1.495739 -0.219750 -0.106958 11 6 0 -0.874993 -1.587792 0.300829 12 6 0 -1.371145 0.792301 1.060029 13 6 0 -2.971510 -0.418703 -0.465823 14 6 0 -0.802832 -2.540072 -0.894117 15 6 0 0.486433 -1.413603 0.912338 16 6 0 -3.933700 -0.792077 0.472936 17 6 0 -3.419125 -0.218009 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960546 0.168022 20 6 0 -4.754769 -0.376497 -2.130774 21 6 0 -3.248258 2.459387 1.322238 22 6 0 2.407035 -1.242439 2.403199 23 6 0 -5.662754 -0.745292 -1.148028 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827834 3.582712 -0.387842 26 6 0 5.135991 -0.650150 1.222195 27 6 0 3.975493 -0.100826 -0.826434 28 6 0 6.337636 -0.258618 0.653760 29 6 0 5.172001 0.291890 -1.406225 30 6 0 6.360792 0.216249 -0.666390 31 6 0 7.597633 0.619494 -1.257409 32 1 0 -1.535689 -2.012695 1.063690 33 1 0 -0.318978 1.059877 1.182449 34 1 0 -1.749376 0.384432 1.996072 35 1 0 -0.130772 -2.138366 -1.653799 36 1 0 -1.793461 -2.675400 -1.336223 37 1 0 -0.427959 -3.516454 -0.576254 38 1 0 -0.979127 1.217308 -1.286385 39 1 0 -2.687005 0.064194 -2.521125 40 1 0 -5.989049 -1.246848 0.931399 41 1 0 -5.092942 -0.218772 -3.149152 42 1 0 -3.672744 2.036741 2.221830 43 1 0 3.089897 -1.218586 3.241061 44 1 0 -2.894408 4.325747 -1.170375 45 1 0 5.135250 -1.030819 2.238660 46 1 0 3.048566 -0.045079 -1.387213 47 1 0 7.260733 -0.322615 1.220841 48 1 0 5.194269 0.659046 -2.427345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450888 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550904 4.266662 6.300972 0.000000 5 N 4.998592 3.456612 6.051019 2.946066 0.000000 6 N 2.562269 5.329822 8.685255 3.058427 4.811618 7 N 5.874086 4.586322 6.346006 2.790428 1.350688 8 N 7.092974 4.625478 5.844543 4.736007 2.188384 9 N 9.346484 12.806272 15.673170 9.414327 11.067447 10 C 3.817432 2.889067 5.669210 1.408383 2.451620 11 C 2.840908 3.112075 6.370910 2.395155 3.813845 12 C 3.594512 2.912428 6.360878 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952456 4.125684 6.394058 2.824503 4.996500 15 C 1.749860 4.155256 7.831394 2.985436 4.290556 16 C 5.230958 1.354241 3.594490 3.737269 3.325419 17 C 6.230564 3.618770 3.615596 2.750763 3.595784 18 C 2.537307 6.249434 9.941112 4.299885 5.628177 19 C 6.549091 2.338913 2.347543 4.868565 4.351303 20 C 7.389892 4.115561 2.358248 4.139529 4.563870 21 C 5.881056 3.497783 5.730319 4.168017 1.341225 22 C 1.713114 6.007155 10.138359 5.043651 5.803895 23 C 7.500753 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616398 11.075406 5.078021 6.588532 25 C 7.018638 5.110503 6.190463 3.988962 2.087109 26 C 4.704941 8.719789 12.390910 6.453338 7.740671 27 C 4.966001 8.017122 10.980123 4.775302 6.641489 28 C 6.079131 9.986806 13.477913 7.367163 8.758047 29 C 6.285008 9.377154 12.187263 5.945290 7.799676 30 C 6.760637 10.285017 13.388225 7.151848 8.786889 31 C 8.185519 11.670897 14.634951 8.375260 10.025248 32 H 2.798282 2.369319 6.085630 3.310276 4.053128 33 H 3.249191 3.881921 7.411714 2.562343 2.075271 34 H 3.285825 2.290109 6.385457 3.356103 2.058564 35 H 4.398227 4.970758 6.939420 2.527164 5.177892 36 H 4.823023 3.939044 5.460979 3.117139 5.120727 37 H 3.893255 4.648711 7.089291 3.851014 5.910969 38 H 5.148873 4.564784 6.344413 0.976553 2.467733 39 H 6.424233 4.494874 4.502041 2.330217 3.841811 40 H 6.966784 2.577772 2.610933 5.841307 5.038794 41 H 8.342803 5.199921 2.600402 4.761936 5.377898 42 H 5.774132 3.071001 5.747819 4.832161 2.128912 43 H 2.450279 6.817134 11.100253 6.077176 6.606745 44 H 7.961951 6.111753 6.626663 4.581872 3.128245 45 H 4.438191 8.708941 12.648101 6.961379 8.002167 46 H 4.890284 7.381033 10.042017 3.835308 5.959629 47 H 6.784024 10.855427 14.481049 8.411782 9.678729 48 H 7.108607 9.844157 12.288030 6.099585 8.094145 6 7 8 9 10 6 N 0.000000 7 N 5.112146 0.000000 8 N 6.976976 2.255767 0.000000 9 N 7.602105 10.686465 12.799453 0.000000 10 C 3.187324 2.945737 4.381780 10.297822 0.000000 11 C 2.482803 4.439979 5.823812 10.022687 1.556649 12 C 3.560155 2.418867 3.596525 10.362088 1.549719 13 C 4.629037 3.311612 4.122965 11.725936 1.531753 14 C 3.005542 5.364508 6.864069 10.068921 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498525 4.146865 4.286431 12.850314 2.570504 17 C 5.439022 3.599681 4.424615 12.080385 2.544384 18 C 1.375573 5.977264 7.784090 6.859462 4.378853 19 C 6.829906 5.038114 4.734662 14.139399 3.860908 20 C 6.781401 4.586027 4.859897 13.430815 3.839489 21 C 6.055164 2.199263 1.323437 12.334670 3.505952 22 C 2.314530 6.419678 7.936227 7.769215 4.751676 23 C 7.359309 5.197679 4.985605 14.379802 4.327128 24 C 2.448262 6.698658 8.664227 5.391958 5.478786 25 C 6.425585 1.323645 1.353425 11.809703 4.038822 26 C 3.733888 7.902024 9.787756 4.832195 6.777295 27 C 2.826347 6.475840 8.609878 4.833400 5.519617 28 C 4.869044 8.759628 10.727524 3.509554 7.870322 29 C 4.210436 7.492773 9.660589 3.510671 6.812388 30 C 5.062384 8.579445 10.672114 2.592225 7.888482 31 C 6.457101 9.711852 11.821809 1.163351 9.204199 32 H 3.327824 4.926440 5.930683 10.929116 2.141651 33 H 2.984694 2.715736 4.210109 9.390180 2.164436 34 H 4.006452 3.298482 3.917984 11.021353 2.202749 35 H 2.762026 5.289909 7.049379 9.265184 2.817257 36 H 4.038947 5.458572 6.746765 11.018852 2.762237 37 H 3.254821 6.374601 7.828952 10.142625 3.496949 38 H 3.747758 1.949209 4.037704 9.598333 1.929526 39 H 5.196236 3.508263 4.763617 11.353382 2.707017 40 H 7.574465 5.860611 5.259364 14.997470 4.724718 41 H 7.517734 5.178748 5.468259 13.819581 4.711137 42 H 6.390436 3.226984 2.153410 12.946183 3.905682 43 H 3.358199 7.254518 8.675268 7.739524 5.764978 44 H 7.139364 2.102542 2.149113 11.998426 4.873260 45 H 4.092919 8.328599 10.065727 5.636324 7.080238 46 H 2.449513 5.703881 7.891933 5.655193 4.724433 47 H 5.836261 9.723344 11.632866 3.489455 8.857169 48 H 4.844467 7.616543 9.834273 3.491472 7.135312 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488859 0.000000 16 C 3.165196 3.069466 1.395166 3.837532 4.485192 17 C 3.556425 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391990 5.858031 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860310 5.826874 20 C 4.736306 4.795438 2.440053 4.672064 6.148685 21 C 4.801595 2.524180 3.399581 5.990569 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511362 6.978102 5.317749 3.577390 25 C 5.569736 3.464775 4.004753 6.468804 6.134981 26 C 6.153049 6.667067 8.284596 6.581808 4.721997 27 C 5.197019 5.739596 6.963615 5.365342 4.113423 28 C 7.342567 7.790686 9.377595 7.654230 5.969709 29 C 6.558459 7.010391 8.228370 6.631810 5.498999 30 C 7.519752 7.943250 9.356028 7.678977 6.297372 31 C 8.893009 9.264953 10.649471 8.982352 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863489 4.219225 3.066961 35 H 2.162769 4.182367 3.526800 1.090940 2.737021 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781911 3.728799 39 H 3.738432 3.884109 2.130352 3.602702 4.903393 40 H 5.164052 5.049725 3.426894 5.648166 6.477657 41 H 5.618512 5.708875 3.426470 5.373886 7.003767 42 H 4.965369 2.862825 3.707346 6.236403 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447502 4.797097 7.182650 6.979106 45 H 6.339435 6.859017 8.567874 6.881348 4.849448 46 H 4.541339 5.120942 6.101628 4.615344 3.704769 47 H 8.284753 8.705068 10.370770 8.626196 6.868520 48 H 7.023329 7.435334 8.466939 6.967809 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749819 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094459 2.428196 0.000000 21 C 3.429747 4.095836 6.828472 4.139508 4.715412 22 C 6.643317 7.240937 1.373287 8.005493 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707177 1.467794 9.227310 9.083153 25 C 4.593763 4.088123 7.273496 5.190223 4.735634 26 C 9.101693 9.074456 2.508410 10.468749 10.447221 27 C 8.044969 7.455831 2.477827 9.343352 8.831466 28 C 10.286769 10.054025 3.777593 11.643888 11.437175 29 C 9.360557 8.614041 3.757829 10.638845 9.975595 30 C 10.406313 9.851860 4.267277 11.724799 11.227265 31 C 11.745563 11.060553 5.696124 13.047260 12.423228 32 H 2.754878 3.848760 4.315791 3.986363 4.821226 33 H 4.123028 4.469499 3.599299 5.447251 5.719866 34 H 2.911252 4.165829 4.695154 4.192875 5.161615 35 H 4.560456 3.809876 4.072295 5.582880 4.971221 36 H 3.376476 2.978592 5.339540 4.162216 3.832182 37 H 4.562154 4.610654 4.326330 5.529887 5.567508 38 H 3.982755 2.872310 4.854437 5.031123 4.184338 39 H 3.354378 1.084380 6.522302 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403967 1.084588 42 H 3.336006 4.593904 7.095293 3.970999 5.093099 43 H 7.561438 8.276814 2.219176 8.915174 9.544869 44 H 5.474735 4.613433 7.991487 5.950046 5.147272 45 H 9.242328 9.483062 2.740982 10.614336 10.832016 46 H 7.264310 6.481472 2.664158 8.516881 7.845684 47 H 11.229207 11.091943 4.655976 12.595952 12.474315 48 H 9.686960 8.682651 4.627605 10.907013 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711897 8.830621 0.000000 24 C 7.843990 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229366 7.989384 0.000000 26 C 8.942866 3.031959 11.056215 1.403336 9.161432 27 C 7.959526 3.767475 9.665121 1.403399 7.748940 28 C 9.986180 4.413396 12.144655 2.424900 9.992327 29 C 9.112811 4.950849 10.887348 2.425463 8.709993 30 C 10.065792 5.213669 12.071545 2.799734 9.789868 31 C 11.299253 6.618847 13.330884 4.228608 10.873231 32 H 4.795754 4.234697 4.850842 5.688860 5.923273 33 H 3.249439 3.771211 6.102926 4.611352 3.889070 34 H 2.646911 4.481987 5.145500 5.960031 4.132204 35 H 6.301971 4.868509 5.727066 4.860592 6.450389 36 H 5.962373 5.803518 4.328067 6.373987 6.413527 37 H 6.875248 4.699519 5.950575 5.373750 7.496202 38 H 3.673776 5.579379 5.080089 5.528062 3.133725 39 H 4.563266 7.204548 3.375758 7.307367 4.117123 40 H 4.626108 8.524110 2.163803 9.959933 5.921008 41 H 5.528899 9.387553 2.146254 9.745202 5.216017 42 H 1.080780 6.910110 4.801644 8.229421 3.148696 43 H 7.575063 1.081149 9.802908 2.946119 8.440435 44 H 3.133947 8.478232 5.777514 8.570690 1.081153 45 H 9.127134 2.741352 11.320250 2.164144 9.570469 46 H 7.298182 4.026469 8.742688 2.147550 6.977942 47 H 10.871463 5.079609 13.145597 3.409910 10.937030 48 H 9.411528 5.892238 11.021967 3.410703 8.778469 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716857 4.881119 6.806500 6.118977 6.982066 34 H 7.005534 6.401261 8.222839 7.712953 8.537670 35 H 6.182630 4.658059 7.120293 5.838394 6.975643 36 H 7.659271 6.337914 8.712956 7.571484 8.677682 37 H 6.512116 5.578485 7.609185 6.822894 7.747796 38 H 6.868408 5.147552 7.712168 6.221506 7.433769 39 H 8.701839 6.876634 9.572265 7.940959 9.237197 40 H 11.144825 10.183097 12.369352 11.506574 12.538428 41 H 11.132198 9.361915 12.046653 10.424377 11.727804 42 H 9.263501 8.506270 10.389188 9.717860 10.598484 43 H 2.930091 4.310241 4.261863 5.311681 5.293929 44 H 9.745319 8.179754 10.467784 9.021894 10.139068 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295755 3.306840 0.000000 34 H 9.899846 2.580934 1.778833 0.000000 35 H 8.215300 3.061753 4.278841 4.722917 0.000000 36 H 9.952647 2.503040 4.740265 4.524236 1.775893 37 H 9.054289 2.485512 4.903847 4.855915 1.774415 38 H 8.597617 4.033055 2.560414 3.472965 3.480696 39 H 10.376855 4.299988 4.507261 4.624584 3.483942 40 H 13.887838 4.520668 6.126477 4.665773 6.465096 41 H 12.858152 5.798297 6.571792 6.165762 5.526667 42 H 11.880028 4.722946 3.644492 2.545670 6.708023 43 H 6.628306 5.173742 4.587996 5.247688 5.931135 44 H 11.127749 6.856603 4.778548 5.183768 7.046711 45 H 4.583596 6.844419 5.935924 7.032770 6.641452 46 H 4.599186 5.558222 4.377721 5.886539 3.815902 47 H 2.672600 8.958689 7.704854 9.070995 8.136022 48 H 2.673289 8.038523 6.602057 8.237489 6.064647 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115733 4.659061 2.402313 0.000000 40 H 4.978537 6.192726 6.007492 4.954014 0.000000 41 H 4.495365 6.265507 4.738745 2.502602 4.302423 42 H 6.196428 7.013977 4.498290 5.230512 4.220479 43 H 6.849892 5.676918 6.556546 8.259596 9.368170 44 H 7.089122 8.242358 3.652965 4.475308 6.711787 45 H 7.968153 6.712035 7.407133 9.221837 11.202930 46 H 5.510573 4.979389 4.222096 5.847604 9.407375 47 H 9.698072 8.517402 8.749447 10.635292 13.285132 48 H 7.819044 7.243672 6.302718 7.904247 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995978 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422339 4.165623 9.274281 0.000000 45 H 11.588954 9.326894 2.285505 10.236685 0.000000 46 H 8.331791 7.907918 4.774908 7.380384 4.298010 47 H 13.104232 11.229847 4.720161 11.421561 2.460729 48 H 10.349796 10.106274 6.331248 8.969468 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571995731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029028976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2213. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2213. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3132 609. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000966 -0.000001458 -0.000001046 2 9 0.000000606 -0.000000844 0.000000889 3 9 -0.000000354 0.000000949 0.000002006 4 8 -0.000000581 0.000000510 0.000000573 5 7 0.000000432 -0.000000304 0.000001926 6 7 0.000000016 -0.000000248 -0.000001195 7 7 0.000000100 0.000000577 0.000002362 8 7 0.000000662 0.000000031 0.000003617 9 7 -0.000000533 0.000000702 -0.000002465 10 6 0.000000057 0.000000120 0.000000209 11 6 -0.000000004 -0.000000280 -0.000000437 12 6 0.000000303 -0.000000559 0.000000982 13 6 -0.000000079 0.000000262 0.000000859 14 6 -0.000000327 0.000000567 -0.000001042 15 6 0.000000284 -0.000000433 -0.000000954 16 6 0.000000107 -0.000000114 0.000000676 17 6 -0.000000531 0.000000986 0.000001197 18 6 0.000000350 -0.000000651 -0.000001405 19 6 0.000000179 0.000000018 0.000001468 20 6 -0.000000593 0.000001249 0.000001444 21 6 0.000000079 -0.000000763 0.000002144 22 6 0.000000773 -0.000001280 -0.000001391 23 6 -0.000000731 0.000000632 0.000001553 24 6 0.000000202 -0.000000347 -0.000001608 25 6 -0.000000341 -0.000000167 0.000002325 26 6 0.000000373 -0.000000778 -0.000002032 27 6 -0.000000265 0.000000286 -0.000001433 28 6 0.000000306 -0.000000476 -0.000002301 29 6 -0.000000498 0.000000613 -0.000001679 30 6 -0.000000205 0.000000186 -0.000002040 31 6 -0.000000436 0.000000431 -0.000002264 32 1 0.000000377 -0.000000547 -0.000000530 33 1 0.000000481 -0.000000677 0.000000683 34 1 0.000000754 -0.000000934 0.000000866 35 1 -0.000000624 0.000000831 -0.000001043 36 1 -0.000000497 0.000000737 -0.000000733 37 1 -0.000000271 0.000000294 -0.000001644 38 1 -0.000000461 0.000000665 0.000000887 39 1 -0.000000847 0.000001399 0.000000967 40 1 0.000000264 -0.000000358 0.000001415 41 1 -0.000001090 0.000001746 0.000001656 42 1 0.000000898 -0.000001116 0.000002335 43 1 0.000001062 -0.000001795 -0.000001659 44 1 -0.000000266 0.000000683 0.000003297 45 1 0.000000773 -0.000001267 -0.000002317 46 1 -0.000000489 0.000000622 -0.000001035 47 1 0.000000420 -0.000000811 -0.000002663 48 1 -0.000000798 0.000001113 -0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000068 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.27D-11 DEPred=-2.12D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.05096925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000039 0.000004 NO Predicted change in Energy=-2.257172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645125 2.625603 2 9 0 -3.560387 -0.997027 1.758462 3 9 0 -6.956532 -0.901357 -1.468957 4 8 0 -0.770052 0.266344 -1.211776 5 7 0 -2.127425 1.985370 0.758454 6 7 0 1.553467 -1.072885 0.258503 7 7 0 -1.847165 2.694294 -0.356552 8 7 0 -3.715149 3.485888 0.629603 9 7 0 8.604809 0.948069 -1.738071 10 6 0 -1.495740 -0.219737 -0.106949 11 6 0 -0.874989 -1.587781 0.300827 12 6 0 -1.371155 0.792303 1.060049 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802824 -2.540050 -0.894127 15 6 0 0.486437 -1.413592 0.912337 16 6 0 -3.933702 -0.792078 0.472927 17 6 0 -3.419114 -0.217995 -1.772635 18 6 0 2.652044 -0.969271 1.079840 19 6 0 -5.274920 -0.960552 0.168002 20 6 0 -4.754755 -0.376487 -2.130787 21 6 0 -3.248292 2.459362 1.322260 22 6 0 2.407037 -1.242419 2.403199 23 6 0 -5.662745 -0.745292 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827868 3.582710 -0.387804 26 6 0 5.135990 -0.650099 1.222209 27 6 0 3.975510 -0.100890 -0.826460 28 6 0 6.337637 -0.258581 0.653768 29 6 0 5.172020 0.291812 -1.406257 30 6 0 6.360803 0.216221 -0.666405 31 6 0 7.597646 0.619451 -1.257429 32 1 0 -1.535683 -2.012694 1.063684 33 1 0 -0.318989 1.059886 1.182471 34 1 0 -1.749382 0.384424 1.996089 35 1 0 -0.130766 -2.138335 -1.653806 36 1 0 -1.793452 -2.675379 -1.336234 37 1 0 -0.427947 -3.516433 -0.576272 38 1 0 -0.979135 1.217331 -1.286365 39 1 0 -2.686991 0.064216 -2.521121 40 1 0 -5.989053 -1.246860 0.931373 41 1 0 -5.092921 -0.218758 -3.149166 42 1 0 -3.672779 2.036698 2.221844 43 1 0 3.089897 -1.218566 3.241063 44 1 0 -2.894444 4.325754 -1.170329 45 1 0 5.135243 -1.030714 2.238694 46 1 0 3.048588 -0.045182 -1.387252 47 1 0 7.260728 -0.322536 1.220864 48 1 0 5.194295 0.658918 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450897 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550892 4.266661 6.300969 0.000000 5 N 4.998577 3.456600 6.051018 2.946068 0.000000 6 N 2.562269 5.329835 8.685254 3.058430 4.811637 7 N 5.874070 4.586313 6.346005 2.790434 1.350688 8 N 7.092960 4.625451 5.844522 4.736005 2.188384 9 N 9.346486 12.806294 15.673167 9.414338 11.067497 10 C 3.817423 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112082 6.370909 2.395154 3.813846 12 C 3.594498 2.912425 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952463 4.125688 6.394049 2.824504 4.996500 15 C 1.749860 4.155267 7.831394 2.985432 4.290559 16 C 5.230962 1.354242 3.594490 3.737267 3.325413 17 C 6.230558 3.618770 3.615595 2.750760 3.595787 18 C 2.537308 6.249448 9.941112 4.299882 5.628190 19 C 6.549097 2.338913 2.347543 4.868562 4.351299 20 C 7.389888 4.115561 2.358248 4.139525 4.563873 21 C 5.881043 3.497756 5.730302 4.168014 1.341226 22 C 1.713114 6.007167 10.138360 5.043640 5.803892 23 C 7.500755 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616414 11.075405 5.078023 6.588556 25 C 7.018623 5.110483 6.190446 3.988962 2.087109 26 C 4.704941 8.719799 12.390908 6.453331 7.740669 27 C 4.966003 8.017146 10.980123 4.775320 6.641555 28 C 6.079132 9.986818 13.477910 7.367160 8.758057 29 C 6.285010 9.377179 12.187262 5.945308 7.799744 30 C 6.760639 10.285037 13.388222 7.151855 8.786930 31 C 8.185521 11.670917 14.634948 8.375269 10.025294 32 H 2.798285 2.369329 6.085634 3.310276 4.053127 33 H 3.249175 3.881922 7.411715 2.562340 2.075272 34 H 3.285811 2.290112 6.385467 3.356103 2.058563 35 H 4.398233 4.970761 6.939407 2.527165 5.177894 36 H 4.823029 3.939045 5.460967 3.117142 5.120726 37 H 3.893268 4.648718 7.089283 3.851014 5.910969 38 H 5.148862 4.564780 6.344404 0.976553 2.467739 39 H 6.424223 4.494874 4.502040 2.330214 3.841817 40 H 6.966794 2.577773 2.610933 5.841306 5.038788 41 H 8.342798 5.199921 2.600403 4.761933 5.377902 42 H 5.774119 3.070968 5.747801 4.832155 2.128911 43 H 2.450278 6.817145 11.100254 6.077165 6.606739 44 H 7.961936 6.111734 6.626645 4.581873 3.128245 45 H 4.438191 8.708946 12.648100 6.961365 8.002138 46 H 4.890286 7.381062 10.042019 3.835342 5.959724 47 H 6.784024 10.855436 14.481045 8.411774 9.678723 48 H 7.108609 9.844187 12.288029 6.099612 8.094238 6 7 8 9 10 6 N 0.000000 7 N 5.112166 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686518 12.799523 0.000000 10 C 3.187331 2.945740 4.381775 10.297836 0.000000 11 C 2.482803 4.439983 5.823806 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362124 1.549720 13 C 4.629039 3.311614 4.122952 11.725944 1.531752 14 C 3.005534 5.364513 6.864060 10.068902 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498532 4.146861 4.286409 12.850326 2.570504 17 C 5.439019 3.599687 4.424606 12.080382 2.544383 18 C 1.375573 5.977276 7.784106 6.859463 4.378856 19 C 6.829910 5.038110 4.734637 14.139407 3.860907 20 C 6.781397 4.586031 4.859884 13.430809 3.839488 21 C 6.055183 2.199263 1.323437 12.334733 3.505945 22 C 2.314529 6.419671 7.936227 7.769218 4.751672 23 C 7.359309 5.197679 4.985585 14.379802 4.327127 24 C 2.448262 6.698682 8.664258 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809770 4.038818 26 C 3.733892 7.902019 9.787759 4.832195 6.777293 27 C 2.826342 6.475910 8.609956 4.833401 5.519637 28 C 4.869046 8.759635 10.727542 3.509554 7.870323 29 C 4.210433 7.492847 9.660674 3.510672 6.812408 30 C 5.062384 8.579488 10.672169 2.592225 7.888493 31 C 6.457100 9.711901 11.821873 1.163351 9.204211 32 H 3.327824 4.926442 5.930674 10.929115 2.141651 33 H 2.984715 2.715733 4.210113 9.390221 2.164435 34 H 4.006466 3.298482 3.917984 11.021385 2.202751 35 H 2.762019 5.289915 7.049372 9.265164 2.817257 36 H 4.038941 5.458577 6.746751 11.018834 2.762237 37 H 3.254808 6.374606 7.828943 10.142595 3.496949 38 H 3.747770 1.949217 4.037704 9.598361 1.929525 39 H 5.196229 3.508273 4.763614 11.353374 2.707016 40 H 7.574473 5.860605 5.259336 14.997482 4.724718 41 H 7.517727 5.178754 5.468250 13.819569 4.711136 42 H 6.390452 3.226984 2.153410 12.946243 3.905673 43 H 3.358200 7.254509 8.675267 7.739531 5.764972 44 H 7.139382 2.102542 2.149113 11.998496 4.873258 45 H 4.092927 8.328566 10.065699 5.636323 7.080229 46 H 2.449504 5.703987 7.892040 5.655194 4.724464 47 H 5.836265 9.723335 11.632866 3.489454 8.857165 48 H 4.844462 7.616647 9.834388 3.491473 7.135339 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485197 17 C 3.556421 3.638535 1.395847 3.606756 4.887930 18 C 3.664612 4.392001 5.858032 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826878 20 C 4.736303 4.795441 2.440053 4.672054 6.148681 21 C 4.801589 2.524179 3.399568 5.990559 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511381 6.978105 5.317741 3.577391 25 C 5.569733 3.464774 4.004742 6.468799 6.134983 26 C 6.153053 6.667065 8.284594 6.581816 4.722000 27 C 5.197015 5.739646 6.963627 5.365311 4.113421 28 C 7.342569 7.790693 9.377595 7.654232 5.969711 29 C 6.558454 7.010442 8.228381 6.631778 5.498997 30 C 7.519751 7.943280 9.356034 7.678961 6.297372 31 C 8.893007 9.264986 10.649478 8.982335 7.707817 32 H 1.094997 2.809821 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088849 2.863495 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441812 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224699 2.416606 2.705442 3.781911 3.728800 39 H 3.738427 3.884111 2.130352 3.602692 4.903386 40 H 5.164055 5.049726 3.426894 5.648164 6.477664 41 H 5.618508 5.708877 3.426470 5.373874 7.003761 42 H 4.965358 2.862824 3.707330 6.236388 5.560431 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419688 4.447501 4.797088 7.182647 6.979108 45 H 6.339443 6.858995 8.567868 6.881374 4.849455 46 H 4.541330 5.121015 6.101646 4.615292 3.704764 47 H 8.284757 8.705064 10.370766 8.626206 6.868523 48 H 7.023322 7.435401 8.466955 6.967765 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749814 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429725 4.095826 6.828489 4.139485 4.715400 22 C 6.643322 7.240930 1.373288 8.005499 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707172 1.467795 9.227316 9.083148 25 C 4.593745 4.088116 7.273510 5.190204 4.735623 26 C 9.101697 9.074448 2.508411 10.468752 10.447213 27 C 8.044985 7.455832 2.477827 9.343362 8.831463 28 C 10.286775 10.054018 3.777594 11.643891 11.437168 29 C 9.360572 8.614042 3.757830 10.638856 9.975591 30 C 10.406324 9.851856 4.267278 11.724806 11.227259 31 C 11.745575 11.060549 5.696125 13.047268 12.423222 32 H 2.754885 3.848761 4.315791 3.986369 4.821228 33 H 4.123029 4.469497 3.599313 5.447252 5.719865 34 H 2.911260 4.165836 4.695163 4.192884 5.161623 35 H 4.560452 3.809864 4.072292 5.582874 4.971206 36 H 3.376471 2.978583 5.339537 4.162208 3.832171 37 H 4.562154 4.610646 4.326325 5.529884 5.567499 38 H 3.982750 2.872302 4.854443 5.031116 4.184329 39 H 3.354378 1.084380 6.522293 3.870260 2.149937 40 H 2.154407 3.869730 8.646830 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335980 4.593893 7.095309 3.970973 5.093086 43 H 7.561443 8.276807 2.219177 8.915180 9.544864 44 H 5.474718 4.613427 7.991500 5.950027 5.147262 45 H 9.242329 9.483053 2.740984 10.614338 10.832009 46 H 7.264330 6.481478 2.664157 8.516895 7.845684 47 H 11.229209 11.091934 4.655977 12.595954 12.474306 48 H 9.686980 8.682655 4.627605 10.907026 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711880 8.830622 0.000000 24 C 7.844020 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229350 7.989413 0.000000 26 C 8.942870 3.031957 11.056214 1.403336 9.161432 27 C 7.959598 3.767479 9.665125 1.403399 7.749018 28 C 9.986197 4.413396 12.144653 2.424900 9.992340 29 C 9.112888 4.950853 10.887350 2.425464 8.710078 30 C 10.065842 5.213672 12.071545 2.799734 9.789920 31 C 11.299311 6.618850 13.330883 4.228608 10.873292 32 H 4.795745 4.234698 4.850846 5.688860 5.923268 33 H 3.249444 3.771207 6.102927 4.611376 3.889072 34 H 2.646912 4.481984 5.145510 5.960048 4.132204 35 H 6.301964 4.868511 5.727055 4.860583 6.450386 36 H 5.962358 5.803520 4.328057 6.373980 6.413519 37 H 6.875238 4.699524 5.950569 5.373736 7.496198 38 H 3.673776 5.579374 5.080081 5.528076 3.133726 39 H 4.563262 7.204536 3.375758 7.307358 4.117122 40 H 4.626083 8.524120 2.163803 9.959944 5.920986 41 H 5.528891 9.387545 2.146254 9.745193 5.216009 42 H 1.080780 6.910113 4.801626 8.229450 3.148697 43 H 7.575064 1.081149 9.802910 2.946122 8.440430 44 H 3.133947 8.478228 5.777498 8.570719 1.081153 45 H 9.127110 2.741348 11.320249 2.164144 9.570439 46 H 7.298280 4.026473 8.742694 2.147549 6.978053 47 H 10.871464 5.079608 13.145594 3.409910 10.937026 48 H 9.411630 5.892243 11.021971 3.410703 8.778587 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716854 4.881181 6.806509 6.119039 6.982102 34 H 7.005532 6.401305 8.222844 7.712998 8.537697 35 H 6.182639 4.658024 7.120296 5.838359 6.975627 36 H 7.659279 6.337885 8.712958 7.571455 8.677667 37 H 6.512127 5.578437 7.609187 6.822846 7.747771 38 H 6.868405 5.147594 7.712171 6.221548 7.433792 39 H 8.701827 6.876631 9.572253 7.940955 9.237189 40 H 11.144832 10.183111 12.369360 11.506588 12.538439 41 H 11.132187 9.361906 12.046641 10.424367 11.727792 42 H 9.263507 8.506337 10.389206 9.717932 10.598533 43 H 2.930089 4.310250 4.261863 5.311690 5.293935 44 H 9.745317 8.179834 10.467797 9.021983 10.139122 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295795 3.306841 0.000000 34 H 9.899876 2.580934 1.778832 0.000000 35 H 8.215281 3.061753 4.278845 4.722919 0.000000 36 H 9.952630 2.503039 4.740266 4.524236 1.775893 37 H 9.054261 2.485512 4.903850 4.855916 1.774415 38 H 8.597643 4.033056 2.560416 3.472969 3.480696 39 H 10.376847 4.299988 4.507259 4.624590 3.483928 40 H 13.887849 4.520676 6.126480 4.665782 6.465091 41 H 12.858139 5.798297 6.571791 6.165771 5.526650 42 H 11.880084 4.722932 3.644498 2.545669 6.708012 43 H 6.628313 5.173743 4.587990 5.247682 5.931137 44 H 11.127813 6.856600 4.778549 5.183767 7.046709 45 H 4.583595 6.844428 5.935896 7.032747 6.641478 46 H 4.599187 5.558214 4.377811 5.886601 3.815840 47 H 2.672599 8.958694 7.704848 9.070990 8.136033 48 H 2.673289 8.038517 6.602137 8.237548 6.064597 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115726 4.659052 2.402305 0.000000 40 H 4.978531 6.192726 6.007485 4.954014 0.000000 41 H 4.495354 6.265495 4.738736 2.502601 4.302423 42 H 6.196407 7.013962 4.498289 5.230505 4.220450 43 H 6.849894 5.676924 6.556540 8.259584 9.368181 44 H 7.089116 8.242354 3.652966 4.475308 6.711764 45 H 7.968177 6.712072 7.407115 9.221824 11.202936 46 H 5.510526 4.979314 4.222164 5.847605 9.407391 47 H 9.698082 8.517417 8.749442 10.635278 13.285138 48 H 7.819001 7.243605 6.302778 7.904247 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995968 0.000000 43 H 10.430395 7.574255 0.000000 44 H 5.422332 4.165623 9.274276 0.000000 45 H 11.588944 9.326872 2.285491 10.236652 0.000000 46 H 8.331784 7.908007 4.774917 7.380498 4.298010 47 H 13.104220 11.229850 4.720159 11.421555 2.460728 48 H 10.349786 10.106369 6.331259 8.969593 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570290781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027323507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2441 669. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000793 -0.000001341 -0.000001143 2 9 0.000000588 -0.000000854 0.000000582 3 9 -0.000000680 0.000000880 0.000001914 4 8 -0.000000204 0.000000774 0.000000290 5 7 0.000000238 -0.000000433 0.000001639 6 7 0.000000123 -0.000000119 -0.000000947 7 7 -0.000000220 -0.000000148 0.000001769 8 7 -0.000000051 -0.000000532 0.000002603 9 7 -0.000000612 0.000000676 -0.000002442 10 6 -0.000000122 0.000000034 0.000000643 11 6 0.000000157 -0.000000009 -0.000000560 12 6 0.000000490 -0.000000518 0.000000843 13 6 -0.000000245 0.000000336 0.000000815 14 6 -0.000000388 0.000000377 -0.000001002 15 6 0.000000309 -0.000000572 -0.000000813 16 6 0.000000204 -0.000000225 0.000001278 17 6 -0.000000694 0.000000991 0.000000975 18 6 0.000000369 -0.000000629 -0.000001390 19 6 -0.000000092 0.000000024 0.000001224 20 6 -0.000000878 0.000001167 0.000001502 21 6 0.000000974 -0.000000484 0.000002735 22 6 0.000000852 -0.000001372 -0.000001522 23 6 -0.000000076 0.000000808 0.000001626 24 6 0.000000135 -0.000000384 -0.000001665 25 6 0.000000277 0.000000679 0.000003430 26 6 0.000000465 -0.000000765 -0.000002152 27 6 -0.000000289 0.000000362 -0.000001373 28 6 0.000000152 -0.000000537 -0.000002297 29 6 -0.000000446 0.000000582 -0.000001548 30 6 -0.000000231 0.000000178 -0.000002077 31 6 -0.000000362 0.000000501 -0.000002306 32 1 0.000000280 -0.000000519 -0.000000454 33 1 0.000000405 -0.000000568 0.000000690 34 1 0.000000665 -0.000001095 0.000000797 35 1 -0.000000598 0.000000871 -0.000001048 36 1 -0.000000532 0.000000711 -0.000000769 37 1 -0.000000271 0.000000298 -0.000001677 38 1 -0.000000348 0.000000691 0.000001108 39 1 -0.000000875 0.000001326 0.000001008 40 1 0.000000341 -0.000000361 0.000001477 41 1 -0.000001075 0.000001748 0.000001690 42 1 0.000000749 -0.000001063 0.000002389 43 1 0.000001142 -0.000001758 -0.000001697 44 1 -0.000000320 0.000000639 0.000003269 45 1 0.000000749 -0.000001337 -0.000002257 46 1 -0.000000450 0.000000655 -0.000001071 47 1 0.000000431 -0.000000832 -0.000002645 48 1 -0.000000827 0.000001149 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001118 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 0.000000071 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= -1.19D-10 DEPred=-2.26D-11 R= 5.28D+00 Trust test= 5.28D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-8.85229674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 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D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.524881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645149 2.625602 2 9 0 -3.560377 -0.997022 1.758470 3 9 0 -6.956546 -0.901352 -1.468924 4 8 0 -0.770053 0.266316 -1.211795 5 7 0 -2.127405 1.985370 0.758421 6 7 0 1.553461 -1.072890 0.258505 7 7 0 -1.847145 2.694277 -0.356596 8 7 0 -3.715106 3.485912 0.629570 9 7 0 8.604792 0.948130 -1.738045 10 6 0 -1.495739 -0.219751 -0.106959 11 6 0 -0.874994 -1.587793 0.300829 12 6 0 -1.371144 0.792300 1.060028 13 6 0 -2.971510 -0.418703 -0.465823 14 6 0 -0.802833 -2.540073 -0.894116 15 6 0 0.486433 -1.413604 0.912338 16 6 0 -3.933700 -0.792076 0.472937 17 6 0 -3.419126 -0.218010 -1.772632 18 6 0 2.652039 -0.969282 1.079841 19 6 0 -5.274921 -0.960545 0.168023 20 6 0 -4.754770 -0.376497 -2.130773 21 6 0 -3.248255 2.459389 1.322236 22 6 0 2.407035 -1.242441 2.403199 23 6 0 -5.662755 -0.745291 -1.148026 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827830 3.582712 -0.387844 26 6 0 5.135990 -0.650153 1.222194 27 6 0 3.975492 -0.100821 -0.826432 28 6 0 6.337636 -0.258620 0.653759 29 6 0 5.172000 0.291895 -1.406223 30 6 0 6.360791 0.216251 -0.666389 31 6 0 7.597631 0.619498 -1.257407 32 1 0 -1.535690 -2.012696 1.063690 33 1 0 -0.318976 1.059876 1.182447 34 1 0 -1.749375 0.384432 1.996071 35 1 0 -0.130773 -2.138369 -1.653798 36 1 0 -1.793462 -2.675402 -1.336223 37 1 0 -0.427960 -3.516456 -0.576253 38 1 0 -0.979125 1.217306 -1.286386 39 1 0 -2.687006 0.064192 -2.521126 40 1 0 -5.989049 -1.246847 0.931401 41 1 0 -5.092943 -0.218773 -3.149151 42 1 0 -3.672741 2.036744 2.221829 43 1 0 3.089897 -1.218588 3.241061 44 1 0 -2.894404 4.325746 -1.170378 45 1 0 5.135250 -1.030825 2.238658 46 1 0 3.048564 -0.045073 -1.387210 47 1 0 7.260733 -0.322618 1.220840 48 1 0 5.194267 0.659054 -2.427341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450888 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550905 4.266662 6.300973 0.000000 5 N 4.998593 3.456612 6.051019 2.946065 0.000000 6 N 2.562269 5.329821 8.685255 3.058427 4.811616 7 N 5.874087 4.586323 6.346006 2.790427 1.350688 8 N 7.092975 4.625479 5.844544 4.736007 2.188384 9 N 9.346484 12.806270 15.673169 9.414326 11.067441 10 C 3.817432 2.889067 5.669210 1.408383 2.451620 11 C 2.840908 3.112074 6.370910 2.395155 3.813845 12 C 3.594513 2.912428 6.360878 2.408142 1.444407 13 C 4.996171 2.372488 4.137592 2.423250 2.826810 14 C 3.952456 4.125684 6.394059 2.824503 4.996500 15 C 1.749860 4.155255 7.831394 2.985437 4.290555 16 C 5.230958 1.354241 3.594490 3.737269 3.325419 17 C 6.230565 3.618770 3.615596 2.750763 3.595784 18 C 2.537307 6.249433 9.941112 4.299885 5.628176 19 C 6.549091 2.338913 2.347543 4.868565 4.351304 20 C 7.389892 4.115561 2.358248 4.139529 4.563870 21 C 5.881057 3.497785 5.730320 4.168017 1.341225 22 C 1.713114 6.007155 10.138358 5.043651 5.803895 23 C 7.500753 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616397 11.075405 5.078020 6.588529 25 C 7.018639 5.110504 6.190464 3.988962 2.087109 26 C 4.704941 8.719788 12.390909 6.453338 7.740670 27 C 4.966001 8.017120 10.980122 4.775300 6.641483 28 C 6.079131 9.986805 13.477913 7.367163 8.758045 29 C 6.285008 9.377152 12.187263 5.945288 7.799670 30 C 6.760637 10.285016 13.388224 7.151847 8.786884 31 C 8.185519 11.670895 14.634951 8.375258 10.025243 32 H 2.798282 2.369318 6.085630 3.310276 4.053128 33 H 3.249192 3.881921 7.411714 2.562343 2.075271 34 H 3.285826 2.290109 6.385457 3.356103 2.058564 35 H 4.398227 4.970758 6.939421 2.527164 5.177892 36 H 4.823023 3.939044 5.460979 3.117139 5.120727 37 H 3.893254 4.648710 7.089291 3.851014 5.910969 38 H 5.148873 4.564784 6.344413 0.976553 2.467733 39 H 6.424233 4.494874 4.502041 2.330217 3.841811 40 H 6.966784 2.577772 2.610933 5.841308 5.038794 41 H 8.342803 5.199921 2.600402 4.761937 5.377898 42 H 5.774133 3.071003 5.747820 4.832161 2.128912 43 H 2.450279 6.817133 11.100252 6.077177 6.606745 44 H 7.961952 6.111754 6.626664 4.581872 3.128245 45 H 4.438191 8.708941 12.648100 6.961380 8.002168 46 H 4.890284 7.381030 10.042017 3.835306 5.959621 47 H 6.784024 10.855426 14.481048 8.411782 9.678728 48 H 7.108606 9.844155 12.288029 6.099582 8.094138 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976974 2.255767 0.000000 9 N 7.602105 10.686460 12.799446 0.000000 10 C 3.187324 2.945736 4.381781 10.297821 0.000000 11 C 2.482803 4.439978 5.823812 10.022687 1.556649 12 C 3.560153 2.418867 3.596525 10.362084 1.549719 13 C 4.629036 3.311612 4.122966 11.725935 1.531753 14 C 3.005543 5.364507 6.864070 10.068922 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498525 4.146866 4.286433 12.850313 2.570504 17 C 5.439022 3.599681 4.424616 12.080384 2.544384 18 C 1.375573 5.977263 7.784088 6.859462 4.378853 19 C 6.829905 5.038115 4.734663 14.139398 3.860908 20 C 6.781401 4.586027 4.859898 13.430814 3.839489 21 C 6.055163 2.199263 1.323437 12.334664 3.505952 22 C 2.314530 6.419678 7.936226 7.769214 4.751677 23 C 7.359309 5.197679 4.985606 14.379801 4.327128 24 C 2.448262 6.698656 8.664224 5.391958 5.478785 25 C 6.425583 1.323645 1.353425 11.809696 4.038822 26 C 3.733888 7.902023 9.787755 4.832195 6.777295 27 C 2.826347 6.475834 8.609872 4.833400 5.519615 28 C 4.869044 8.759626 10.727521 3.509554 7.870321 29 C 4.210437 7.492766 9.660582 3.510671 6.812386 30 C 5.062384 8.579441 10.672108 2.592225 7.888480 31 C 6.457101 9.711847 11.821803 1.163351 9.204197 32 H 3.327824 4.926440 5.930683 10.929116 2.141651 33 H 2.984691 2.715736 4.210109 9.390176 2.164436 34 H 4.006451 3.298482 3.917984 11.021349 2.202749 35 H 2.762027 5.289908 7.049379 9.265185 2.817257 36 H 4.038947 5.458572 6.746766 11.018853 2.762237 37 H 3.254822 6.374601 7.828952 10.142628 3.496949 38 H 3.747757 1.949208 4.037704 9.598329 1.929526 39 H 5.196236 3.508262 4.763617 11.353381 2.707017 40 H 7.574465 5.860611 5.259366 14.997469 4.724718 41 H 7.517734 5.178748 5.468260 13.819581 4.711137 42 H 6.390434 3.226984 2.153410 12.946177 3.905683 43 H 3.358199 7.254518 8.675268 7.739524 5.764978 44 H 7.139362 2.102542 2.149113 11.998418 4.873260 45 H 4.092919 8.328600 10.065728 5.636324 7.080238 46 H 2.449514 5.703873 7.891925 5.655193 4.724430 47 H 5.836261 9.723343 11.632864 3.489455 8.857168 48 H 4.844467 7.616534 9.834264 3.491472 7.135310 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165196 3.069466 1.395166 3.837532 4.485192 17 C 3.556425 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860310 5.826874 20 C 4.736306 4.795438 2.440053 4.672065 6.148685 21 C 4.801595 2.524180 3.399582 5.990570 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186960 6.519528 24 C 4.923101 5.511360 6.978101 5.317750 3.577390 25 C 5.569736 3.464775 4.004753 6.468804 6.134981 26 C 6.153049 6.667066 8.284596 6.581808 4.721997 27 C 5.197020 5.739592 6.963614 5.365345 4.113424 28 C 7.342567 7.790685 9.377595 7.654231 5.969709 29 C 6.558459 7.010387 8.228369 6.631812 5.498999 30 C 7.519752 7.943247 9.356027 7.678978 6.297372 31 C 8.893009 9.264949 10.649470 8.982354 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615291 34 H 2.743731 1.088849 2.863488 4.219225 3.066961 35 H 2.162769 4.182367 3.526800 1.090940 2.737021 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781911 3.728798 39 H 3.738432 3.884109 2.130352 3.602702 4.903394 40 H 5.164052 5.049725 3.426894 5.648166 6.477657 41 H 5.618512 5.708875 3.426470 5.373887 7.003767 42 H 4.965369 2.862825 3.707347 6.236404 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419689 4.447502 4.797097 7.182650 6.979105 45 H 6.339434 6.859017 8.567874 6.881347 4.849448 46 H 4.541340 5.120936 6.101626 4.615347 3.704770 47 H 8.284753 8.705067 10.370769 8.626195 6.868520 48 H 7.023330 7.435329 8.466937 6.967812 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749819 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094459 2.428196 0.000000 21 C 3.429748 4.095836 6.828470 4.139509 4.715412 22 C 6.643317 7.240938 1.373287 8.005493 8.520459 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707177 1.467794 9.227309 9.083153 25 C 4.593763 4.088124 7.273494 5.190224 4.735634 26 C 9.101693 9.074456 2.508410 10.468748 10.447221 27 C 8.044968 7.455830 2.477827 9.343351 8.831465 28 C 10.286768 10.054025 3.777593 11.643887 11.437175 29 C 9.360555 8.614041 3.757829 10.638844 9.975594 30 C 10.406312 9.851860 4.267277 11.724798 11.227265 31 C 11.745562 11.060552 5.696124 13.047259 12.423228 32 H 2.754878 3.848760 4.315791 3.986363 4.821226 33 H 4.123028 4.469499 3.599297 5.447251 5.719866 34 H 2.911252 4.165829 4.695153 4.192875 5.161614 35 H 4.560456 3.809877 4.072295 5.582881 4.971222 36 H 3.376476 2.978592 5.339540 4.162216 3.832182 37 H 4.562154 4.610655 4.326331 5.529887 5.567509 38 H 3.982756 2.872311 4.854436 5.031123 4.184339 39 H 3.354378 1.084380 6.522303 3.870260 2.149937 40 H 2.154406 3.869730 8.646819 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403967 1.084588 42 H 3.336008 4.593905 7.095292 3.971000 5.093100 43 H 7.561438 8.276814 2.219176 8.915174 9.544869 44 H 5.474735 4.613433 7.991485 5.950047 5.147272 45 H 9.242328 9.483062 2.740982 10.614336 10.832016 46 H 7.264308 6.481471 2.664158 8.516880 7.845684 47 H 11.229206 11.091943 4.655976 12.595951 12.474315 48 H 9.686958 8.682650 4.627605 10.907012 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711898 8.830621 0.000000 24 C 7.843987 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229367 7.989381 0.000000 26 C 8.942864 3.031959 11.056215 1.403336 9.161431 27 C 7.959521 3.767475 9.665121 1.403399 7.748933 28 C 9.986177 4.413396 12.144655 2.424900 9.992324 29 C 9.112804 4.950849 10.887347 2.425463 8.709986 30 C 10.065787 5.213669 12.071545 2.799734 9.789863 31 C 11.299248 6.618847 13.330883 4.228608 10.873225 32 H 4.795755 4.234697 4.850842 5.688860 5.923273 33 H 3.249438 3.771211 6.102926 4.611349 3.889070 34 H 2.646911 4.481987 5.145500 5.960029 4.132204 35 H 6.301972 4.868509 5.727067 4.860592 6.450389 36 H 5.962374 5.803518 4.328068 6.373987 6.413527 37 H 6.875248 4.699518 5.950576 5.373751 7.496202 38 H 3.673776 5.579379 5.080090 5.528061 3.133725 39 H 4.563266 7.204548 3.375758 7.307367 4.117123 40 H 4.626110 8.524109 2.163803 9.959933 5.921009 41 H 5.528900 9.387553 2.146254 9.745202 5.216017 42 H 1.080780 6.910110 4.801646 8.229418 3.148696 43 H 7.575063 1.081149 9.802908 2.946119 8.440434 44 H 3.133947 8.478232 5.777515 8.570687 1.081153 45 H 9.127134 2.741352 11.320250 2.164144 9.570470 46 H 7.298175 4.026469 8.742687 2.147550 6.977934 47 H 10.871461 5.079609 13.145597 3.409910 10.937028 48 H 9.411520 5.892237 11.021966 3.410703 8.778460 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716856 4.881114 6.806499 6.118972 6.982062 34 H 7.005534 6.401257 8.222837 7.712949 8.537668 35 H 6.182630 4.658062 7.120294 5.838396 6.975644 36 H 7.659271 6.337916 8.712956 7.571486 8.677683 37 H 6.512116 5.578489 7.609186 6.822898 7.747798 38 H 6.868407 5.147548 7.712167 6.221502 7.433766 39 H 8.701839 6.876634 9.572265 7.940959 9.237197 40 H 11.144824 10.183095 12.369351 11.506573 12.538427 41 H 11.132198 9.361915 12.046653 10.424377 11.727804 42 H 9.263500 8.506265 10.389185 9.717854 10.598479 43 H 2.930092 4.310241 4.261863 5.311681 5.293928 44 H 9.745317 8.179747 10.467781 9.021887 10.139062 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295751 3.306840 0.000000 34 H 9.899843 2.580934 1.778833 0.000000 35 H 8.215301 3.061753 4.278841 4.722917 0.000000 36 H 9.952648 2.503040 4.740265 4.524236 1.775893 37 H 9.054292 2.485512 4.903847 4.855915 1.774415 38 H 8.597614 4.033055 2.560414 3.472965 3.480696 39 H 10.376855 4.299988 4.507262 4.624584 3.483943 40 H 13.887837 4.520668 6.126477 4.665773 6.465097 41 H 12.858152 5.798297 6.571792 6.165762 5.526668 42 H 11.880023 4.722947 3.644492 2.545670 6.708024 43 H 6.628306 5.173742 4.587996 5.247688 5.931134 44 H 11.127742 6.856604 4.778548 5.183768 7.046711 45 H 4.583596 6.844418 5.935924 7.032770 6.641450 46 H 4.599186 5.558223 4.377714 5.886534 3.815906 47 H 2.672600 8.958689 7.704853 9.070994 8.136022 48 H 2.673289 8.038524 6.602051 8.237484 6.064651 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115733 4.659062 2.402314 0.000000 40 H 4.978538 6.192726 6.007492 4.954014 0.000000 41 H 4.495366 6.265507 4.738746 2.502602 4.302423 42 H 6.196430 7.013978 4.498291 5.230512 4.220481 43 H 6.849892 5.676918 6.556546 8.259596 9.368169 44 H 7.089122 8.242357 3.652965 4.475308 6.711788 45 H 7.968152 6.712033 7.407133 9.221838 11.202929 46 H 5.510576 4.979395 4.222090 5.847604 9.407373 47 H 9.698072 8.517402 8.749446 10.635292 13.285131 48 H 7.819046 7.243677 6.302713 7.904247 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422340 4.165623 9.274281 0.000000 45 H 11.588954 9.326895 2.285505 10.236685 0.000000 46 H 8.331791 7.907911 4.774907 7.380375 4.298010 47 H 13.104233 11.229845 4.720162 11.421559 2.460729 48 H 10.349796 10.106267 6.331247 8.969458 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572625698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029658952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2815 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2408 766. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000970 -0.000001463 -0.000001043 2 9 0.000000602 -0.000000840 0.000000896 3 9 -0.000000343 0.000000953 0.000002008 4 8 -0.000000612 0.000000481 0.000000584 5 7 0.000000405 -0.000000277 0.000001968 6 7 0.000000034 -0.000000254 -0.000001199 7 7 0.000000127 0.000000593 0.000002393 8 7 0.000000695 0.000000032 0.000003689 9 7 -0.000000523 0.000000703 -0.000002470 10 6 0.000000060 0.000000126 0.000000195 11 6 -0.000000002 -0.000000307 -0.000000445 12 6 0.000000295 -0.000000550 0.000000984 13 6 -0.000000067 0.000000259 0.000000856 14 6 -0.000000329 0.000000568 -0.000001042 15 6 0.000000268 -0.000000426 -0.000000946 16 6 0.000000102 -0.000000110 0.000000648 17 6 -0.000000511 0.000000988 0.000001218 18 6 0.000000366 -0.000000649 -0.000001404 19 6 0.000000195 0.000000020 0.000001474 20 6 -0.000000586 0.000001253 0.000001438 21 6 0.000000053 -0.000000776 0.000002093 22 6 0.000000771 -0.000001270 -0.000001401 23 6 -0.000000753 0.000000618 0.000001568 24 6 0.000000195 -0.000000345 -0.000001606 25 6 -0.000000377 -0.000000188 0.000002272 26 6 0.000000357 -0.000000779 -0.000002030 27 6 -0.000000259 0.000000278 -0.000001424 28 6 0.000000313 -0.000000473 -0.000002297 29 6 -0.000000509 0.000000614 -0.000001685 30 6 -0.000000209 0.000000187 -0.000002042 31 6 -0.000000441 0.000000428 -0.000002260 32 1 0.000000385 -0.000000546 -0.000000537 33 1 0.000000488 -0.000000683 0.000000684 34 1 0.000000758 -0.000000926 0.000000863 35 1 -0.000000625 0.000000831 -0.000001043 36 1 -0.000000496 0.000000737 -0.000000732 37 1 -0.000000272 0.000000293 -0.000001644 38 1 -0.000000474 0.000000667 0.000000883 39 1 -0.000000843 0.000001404 0.000000961 40 1 0.000000264 -0.000000357 0.000001410 41 1 -0.000001091 0.000001747 0.000001650 42 1 0.000000913 -0.000001111 0.000002316 43 1 0.000001059 -0.000001799 -0.000001659 44 1 -0.000000265 0.000000693 0.000003290 45 1 0.000000776 -0.000001265 -0.000002321 46 1 -0.000000489 0.000000620 -0.000001035 47 1 0.000000422 -0.000000811 -0.000002662 48 1 -0.000000796 0.000001110 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000076 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.56D-10 DEPred=-2.52D-11 R=-6.16D+00 Trust test=-6.16D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.89738651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Quartic linear search produced a step of -0.94856. Iteration 1 RMS(Cart)= 0.00004556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 0.00000 -0.00000 2.66146 R6 1.84542 0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 -0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 -0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70018 0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 -0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 -0.00000 0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 0.00000 1.79060 A8 1.79021 0.00000 -0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 -0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 -0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 -0.00000 0.00000 0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 0.00000 1.85764 A18 1.92553 -0.00000 -0.00000 0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 -0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 -0.00000 0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 -0.00000 0.00000 2.14310 A28 2.10554 -0.00000 -0.00000 0.00000 -0.00000 2.10554 A29 2.03450 0.00000 -0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 0.00000 1.92176 A31 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 -0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 0.00000 1.89419 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 0.00000 2.12132 A38 2.17817 -0.00000 -0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 0.00000 2.15555 A42 2.13205 0.00000 -0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 A44 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A45 2.00194 0.00000 -0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 0.00000 2.06672 A52 2.12262 0.00000 -0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 -0.00000 0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 -0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A62 2.12879 -0.00000 -0.00000 0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 -0.00000 0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 -0.00000 0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 -0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 -0.00000 0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 0.00000 -0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 -0.00000 -0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 -0.00000 0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 -0.00000 0.00000 2.10249 A80 2.09121 -0.00000 -0.00000 0.00000 -0.00000 2.09121 A81 2.09516 0.00000 -0.00000 -0.00000 -0.00000 2.09516 A82 2.09319 -0.00000 -0.00000 0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 -0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 -0.00000 -0.00000 -3.12440 D3 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D4 3.12567 -0.00000 0.00000 0.00000 0.00001 3.12568 D5 -2.84975 -0.00000 -0.00001 0.00000 -0.00001 -2.84975 D6 -0.76543 -0.00000 -0.00001 0.00000 -0.00001 -0.76544 D7 1.34565 -0.00000 -0.00001 0.00000 -0.00001 1.34565 D8 3.00495 -0.00000 -0.00001 -0.00000 -0.00001 3.00493 D9 0.01391 -0.00000 -0.00000 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1.88207 D64 -1.24613 -0.00000 -0.00002 0.00000 -0.00001 -1.24614 D65 -2.23630 -0.00000 -0.00002 0.00000 -0.00001 -2.23631 D66 0.91868 -0.00000 -0.00002 0.00000 -0.00001 0.91867 D67 -0.15210 -0.00000 -0.00002 0.00000 -0.00001 -0.15211 D68 3.00288 -0.00000 -0.00002 0.00000 -0.00001 3.00286 D69 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D70 3.12762 -0.00000 0.00000 0.00000 0.00000 3.12762 D71 -3.13797 0.00000 0.00000 -0.00000 0.00000 -3.13797 D72 -0.00460 0.00000 0.00000 -0.00000 0.00000 -0.00460 D73 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12993 D74 0.01843 -0.00000 -0.00000 -0.00000 -0.00000 0.01843 D75 0.00252 -0.00000 -0.00000 0.00000 0.00000 0.00252 D76 -3.13231 -0.00000 -0.00000 0.00000 -0.00000 -3.13231 D77 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13657 D78 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D79 0.00304 -0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13605 D81 0.00094 0.00000 0.00000 -0.00000 -0.00000 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-0.00212 D100 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D101 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 -0.00001 -0.00000 -0.00001 0.02389 D103 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 -0.00000 -0.00000 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00001 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.112848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645137 2.625598 2 9 0 -3.560384 -0.997026 1.758463 3 9 0 -6.956535 -0.901356 -1.468949 4 8 0 -0.770051 0.266347 -1.211777 5 7 0 -2.127423 1.985370 0.758454 6 7 0 1.553467 -1.072883 0.258502 7 7 0 -1.847163 2.694295 -0.356553 8 7 0 -3.715150 3.485885 0.629600 9 7 0 8.604809 0.948076 -1.738066 10 6 0 -1.495739 -0.219736 -0.106950 11 6 0 -0.874990 -1.587780 0.300824 12 6 0 -1.371152 0.792304 1.060048 13 6 0 -2.971508 -0.418692 -0.465824 14 6 0 -0.802825 -2.540047 -0.894132 15 6 0 0.486437 -1.413593 0.912334 16 6 0 -3.933701 -0.792075 0.472929 17 6 0 -3.419117 -0.217994 -1.772634 18 6 0 2.652044 -0.969276 1.079839 19 6 0 -5.274919 -0.960550 0.168007 20 6 0 -4.754759 -0.376486 -2.130783 21 6 0 -3.248290 2.459361 1.322258 22 6 0 2.407038 -1.242433 2.403196 23 6 0 -5.662747 -0.745290 -1.148044 24 6 0 3.938459 -0.572863 0.494676 25 6 0 -2.827866 3.582710 -0.387805 26 6 0 5.135987 -0.650087 1.222214 27 6 0 3.975512 -0.100903 -0.826464 28 6 0 6.337635 -0.258568 0.653775 29 6 0 5.172022 0.291801 -1.406259 30 6 0 6.360803 0.216223 -0.666403 31 6 0 7.597646 0.619456 -1.257425 32 1 0 -1.535684 -2.012693 1.063680 33 1 0 -0.318987 1.059887 1.182468 34 1 0 -1.749378 0.384424 1.996088 35 1 0 -0.130767 -2.138331 -1.653810 36 1 0 -1.793453 -2.675376 -1.336239 37 1 0 -0.427948 -3.516431 -0.576279 38 1 0 -0.979132 1.217335 -1.286362 39 1 0 -2.686995 0.064216 -2.521122 40 1 0 -5.989051 -1.246859 0.931379 41 1 0 -5.092927 -0.218757 -3.149162 42 1 0 -3.672778 2.036697 2.221842 43 1 0 3.089899 -1.218587 3.241059 44 1 0 -2.894444 4.325752 -1.170331 45 1 0 5.135239 -1.030691 2.238703 46 1 0 3.048592 -0.045204 -1.387260 47 1 0 7.260724 -0.322513 1.220875 48 1 0 5.194299 0.658898 -2.427400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550895 4.266661 6.300972 0.000000 5 N 4.998583 3.456600 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811633 7 N 5.874076 4.586313 6.346007 2.790432 1.350688 8 N 7.092966 4.625448 5.844516 4.736001 2.188384 9 N 9.346486 12.806289 15.673169 9.414337 11.067492 10 C 3.817426 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370908 2.395154 3.813845 12 C 3.594503 2.912425 6.360881 2.408141 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826809 14 C 3.952461 4.125688 6.394049 2.824504 4.996499 15 C 1.749860 4.155264 7.831393 2.985433 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325413 17 C 6.230560 3.618770 3.615596 2.750763 3.595789 18 C 2.537308 6.249445 9.941113 4.299884 5.628190 19 C 6.549094 2.338913 2.347543 4.868564 4.351299 20 C 7.389889 4.115561 2.358248 4.139529 4.563874 21 C 5.881049 3.497754 5.730300 4.168011 1.341226 22 C 1.713114 6.007164 10.138360 5.043644 5.803897 23 C 7.500754 3.595982 1.342097 4.996593 4.856929 24 C 3.976588 7.616411 11.075406 5.078024 6.588555 25 C 7.018630 5.110482 6.190446 3.988959 2.087109 26 C 4.704941 8.719794 12.390908 6.453329 7.740661 27 C 4.966004 8.017145 10.980126 4.775323 6.641560 28 C 6.079132 9.986813 13.477911 7.367158 8.758049 29 C 6.285011 9.377177 12.187266 5.945310 7.799747 30 C 6.760639 10.285033 13.388225 7.151855 8.786927 31 C 8.185521 11.670913 14.634951 8.375268 10.025290 32 H 2.798284 2.369327 6.085631 3.310276 4.053126 33 H 3.249185 3.881921 7.411716 2.562337 2.075271 34 H 3.285813 2.290112 6.385468 3.356102 2.058564 35 H 4.398231 4.970760 6.939408 2.527164 5.177892 36 H 4.823027 3.939046 5.460968 3.117143 5.120725 37 H 3.893263 4.648718 7.089283 3.851014 5.910968 38 H 5.148865 4.564780 6.344410 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330218 3.841819 40 H 6.966790 2.577773 2.610933 5.841307 5.038788 41 H 8.342799 5.199921 2.600402 4.761937 5.377904 42 H 5.774125 3.070965 5.747796 4.832154 2.128911 43 H 2.450278 6.817143 11.100254 6.077170 6.606748 44 H 7.961943 6.111733 6.626644 4.581870 3.128245 45 H 4.438190 8.708939 12.648099 6.961363 8.002126 46 H 4.890287 7.381064 10.042024 3.835348 5.959736 47 H 6.784024 10.855429 14.481045 8.411771 9.678711 48 H 7.108610 9.844186 12.288034 6.099615 8.094245 6 7 8 9 10 6 N 0.000000 7 N 5.112163 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686514 12.799520 0.000000 10 C 3.187330 2.945738 4.381771 10.297835 0.000000 11 C 2.482803 4.439981 5.823803 10.022685 1.556649 12 C 3.560168 2.418866 3.596525 10.362119 1.549720 13 C 4.629039 3.311613 4.122945 11.725944 1.531752 14 C 3.005536 5.364510 6.864055 10.068903 2.546297 15 C 1.296971 4.891882 6.460507 8.860591 2.528489 16 C 5.498531 4.146861 4.286403 12.850325 2.570504 17 C 5.439020 3.599688 4.424600 12.080386 2.544384 18 C 1.375573 5.977277 7.784108 6.859463 4.378857 19 C 6.829909 5.038111 4.734631 14.139407 3.860908 20 C 6.781398 4.586033 4.859877 13.430813 3.839489 21 C 6.055179 2.199263 1.323437 12.334729 3.505942 22 C 2.314529 6.419678 7.936235 7.769218 4.751675 23 C 7.359309 5.197680 4.985578 14.379804 4.327128 24 C 2.448262 6.698682 8.664259 5.391958 5.478792 25 C 6.425600 1.323645 1.353426 11.809766 4.038816 26 C 3.733893 7.902012 9.787752 4.832195 6.777292 27 C 2.826341 6.475917 8.609963 4.833400 5.519639 28 C 4.869047 8.759628 10.727535 3.509554 7.870322 29 C 4.210432 7.492852 9.660680 3.510672 6.812409 30 C 5.062384 8.579485 10.672167 2.592225 7.888492 31 C 6.457100 9.711897 11.821871 1.163351 9.204210 32 H 3.327824 4.926441 5.930671 10.929115 2.141651 33 H 2.984711 2.715732 4.210114 9.390215 2.164435 34 H 4.006461 3.298482 3.917986 11.021379 2.202751 35 H 2.762021 5.289912 7.049367 9.265166 2.817257 36 H 4.038942 5.458574 6.746745 11.018835 2.762237 37 H 3.254810 6.374603 7.828938 10.142596 3.496948 38 H 3.747768 1.949214 4.037701 9.598357 1.929525 39 H 5.196232 3.508275 4.763609 11.353379 2.707018 40 H 7.574471 5.860605 5.259330 14.997480 4.724718 41 H 7.517729 5.178757 5.468243 13.819575 4.711137 42 H 6.390449 3.226984 2.153410 12.946239 3.905671 43 H 3.358199 7.254519 8.675279 7.739532 5.764976 44 H 7.139379 2.102542 2.149113 11.998493 4.873255 45 H 4.092929 8.328554 10.065687 5.636323 7.080227 46 H 2.449501 5.704002 7.892055 5.655194 4.724469 47 H 5.836266 9.723323 11.632855 3.489454 8.857163 48 H 4.844460 7.616655 9.834398 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556421 3.638537 1.395847 3.606755 4.887931 18 C 3.664612 4.392000 5.858033 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736302 4.795442 2.440053 4.672054 6.148682 21 C 4.801587 2.524179 3.399564 5.990556 5.395924 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072635 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511379 6.978106 5.317742 3.577391 25 C 5.569731 3.464774 4.004739 6.468795 6.134983 26 C 6.153054 6.667058 8.284594 6.581821 4.722001 27 C 5.197014 5.739649 6.963630 5.365307 4.113420 28 C 7.342570 7.790686 9.377594 7.654237 5.969712 29 C 6.558453 7.010443 8.228384 6.631775 5.498996 30 C 7.519751 7.943277 9.356034 7.678962 6.297372 31 C 8.893007 9.264982 10.649478 8.982336 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184004 2.615298 34 H 2.743732 1.088849 2.863496 4.219226 3.066962 35 H 2.162769 4.182368 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416604 2.705444 3.781911 3.728799 39 H 3.738427 3.884113 2.130352 3.602691 4.903388 40 H 5.164054 5.049725 3.426894 5.648164 6.477662 41 H 5.618507 5.708879 3.426470 5.373874 7.003762 42 H 4.965357 2.862824 3.707326 6.236386 5.560430 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419685 4.447501 4.797085 7.182643 6.979107 45 H 6.339445 6.858984 8.567867 6.881382 4.849457 46 H 4.541328 5.121023 6.101651 4.615283 3.704762 47 H 8.284759 8.705054 10.370765 8.626212 6.868524 48 H 7.023320 7.435404 8.466958 6.967759 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749817 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429721 4.095824 6.828489 4.139482 4.715397 22 C 6.643322 7.240934 1.373288 8.005498 8.520456 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875241 7.707176 1.467795 9.227315 9.083151 25 C 4.593743 4.088114 7.273512 5.190202 4.735622 26 C 9.101694 9.074450 2.508411 10.468750 10.447216 27 C 8.044986 7.455837 2.477827 9.343364 8.831468 28 C 10.286772 10.054020 3.777594 11.643890 11.437170 29 C 9.360573 8.614047 3.757830 10.638857 9.975596 30 C 10.406323 9.851860 4.267278 11.724806 11.227263 31 C 11.745574 11.060553 5.696125 13.047268 12.423226 32 H 2.754883 3.848759 4.315791 3.986366 4.821225 33 H 4.123029 4.469498 3.599313 5.447253 5.719866 34 H 2.911260 4.165838 4.695160 4.192884 5.161625 35 H 4.560453 3.809864 4.072293 5.582875 4.971207 36 H 3.376473 2.978582 5.339537 4.162209 3.832170 37 H 4.562155 4.610646 4.326323 5.529885 5.567498 38 H 3.982752 2.872309 4.854443 5.031119 4.184336 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335976 4.593889 7.095310 3.970968 5.093082 43 H 7.561443 8.276811 2.219177 8.915179 9.544867 44 H 5.474716 4.613424 7.991502 5.950025 5.147260 45 H 9.242325 9.483054 2.740984 10.614334 10.832010 46 H 7.264333 6.481484 2.664157 8.516898 7.845691 47 H 11.229206 11.091935 4.655977 12.595951 12.474308 48 H 9.686981 8.682661 4.627605 10.907029 10.007185 21 22 23 24 25 21 C 0.000000 22 C 6.845030 0.000000 23 C 4.711877 8.830622 0.000000 24 C 7.844020 2.536932 9.742249 0.000000 25 C 2.088776 7.646954 5.229349 7.989413 0.000000 26 C 8.942862 3.031956 11.056213 1.403336 9.161425 27 C 7.959603 3.767480 9.665128 1.403399 7.749025 28 C 9.986189 4.413396 12.144654 2.424900 9.992333 29 C 9.112891 4.950855 10.887353 2.425464 8.710083 30 C 10.065839 5.213672 12.071547 2.799734 9.789918 31 C 11.299307 6.618851 13.330886 4.228608 10.873289 32 H 4.795743 4.234698 4.850843 5.688860 5.923266 33 H 3.249445 3.771215 6.102927 4.611374 3.889071 34 H 2.646913 4.481985 5.145511 5.960044 4.132205 35 H 6.301961 4.868510 5.727056 4.860584 6.450382 36 H 5.962355 5.803518 4.328058 6.373980 6.413515 37 H 6.875236 4.699519 5.950568 5.373736 7.496195 38 H 3.673773 5.579377 5.080086 5.528074 3.133723 39 H 4.563260 7.204541 3.375758 7.307363 4.117121 40 H 4.626080 8.524117 2.163803 9.959941 5.920985 41 H 5.528888 9.387548 2.146254 9.745197 5.216008 42 H 1.080780 6.910119 4.801621 8.229450 3.148697 43 H 7.575074 1.081149 9.802910 2.946122 8.440442 44 H 3.133947 8.478236 5.777497 8.570720 1.081153 45 H 9.127097 2.741345 11.320248 2.164144 9.570426 46 H 7.298292 4.026476 8.742698 2.147549 6.978068 47 H 10.871452 5.079607 13.145593 3.409910 10.937014 48 H 9.411637 5.892244 11.021975 3.410703 8.778596 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811243 6.131956 8.076765 7.510301 8.385450 33 H 5.716846 4.881184 6.806500 6.119039 6.982097 34 H 7.005522 6.401305 8.222835 7.712997 8.537692 35 H 6.182644 4.658020 7.120301 5.838356 6.975628 36 H 7.659284 6.337882 8.712962 7.571453 8.677668 37 H 6.512133 5.578430 7.609193 6.822841 7.747772 38 H 6.868399 5.147597 7.712166 6.221550 7.433790 39 H 8.701831 6.876637 9.572257 7.940962 9.237194 40 H 11.144829 10.183111 12.369356 11.506589 12.538438 41 H 11.132191 9.361913 12.046645 10.424373 11.727798 42 H 9.263499 8.506342 10.389199 9.717936 10.598530 43 H 2.930086 4.310252 4.261862 5.311693 5.293936 44 H 9.745310 8.179842 10.467790 9.021990 10.139121 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295789 3.306843 0.000000 34 H 9.899870 2.580934 1.778833 0.000000 35 H 8.215283 3.061753 4.278843 4.722918 0.000000 36 H 9.952631 2.503039 4.740266 4.524237 1.775893 37 H 9.054262 2.485513 4.903850 4.855916 1.774415 38 H 8.597640 4.033055 2.560411 3.472967 3.480695 39 H 10.376852 4.299986 4.507261 4.624592 3.483927 40 H 13.887848 4.520673 6.126479 4.665782 6.465092 41 H 12.858145 5.798295 6.571792 6.165773 5.526651 42 H 11.880081 4.722931 3.644500 2.545671 6.708009 43 H 6.628314 5.173742 4.588000 5.247685 5.931135 44 H 11.127810 6.856597 4.778548 5.183768 7.046704 45 H 4.583595 6.844430 5.935885 7.032735 6.641487 46 H 4.599187 5.558211 4.377821 5.886607 3.815830 47 H 2.672600 8.958695 7.704837 9.070978 8.136040 48 H 2.673289 8.038515 6.602140 8.237550 6.064591 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115723 4.659050 2.402314 0.000000 40 H 4.978533 6.192727 6.007488 4.954014 0.000000 41 H 4.495352 6.265494 4.738744 2.502602 4.302423 42 H 6.196405 7.013961 4.498287 5.230503 4.220445 43 H 6.849892 5.676918 6.556545 8.259590 9.368178 44 H 7.089111 8.242350 3.652963 4.475305 6.711763 45 H 7.968185 6.712084 7.407108 9.221828 11.202931 46 H 5.510518 4.979301 4.222173 5.847613 9.407394 47 H 9.698089 8.517426 8.749434 10.635282 13.285133 48 H 7.818996 7.243596 6.302782 7.904254 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995964 0.000000 43 H 10.430399 7.574264 0.000000 44 H 5.422330 4.165623 9.274288 0.000000 45 H 11.588947 9.326860 2.285484 10.236640 0.000000 46 H 8.331792 7.908018 4.774921 7.380515 4.298010 47 H 13.104223 11.229839 4.720156 11.421544 2.460727 48 H 10.349794 10.106376 6.331262 8.969604 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571042482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028075123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-131051.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 0.000000 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000905 -0.000001423 -0.000001100 2 9 0.000000572 -0.000000836 0.000000765 3 9 -0.000000567 0.000000922 0.000001949 4 8 -0.000000590 0.000000522 0.000000346 5 7 -0.000000019 -0.000000333 0.000001813 6 7 0.000000017 -0.000000207 -0.000001100 7 7 -0.000000029 0.000000120 0.000001949 8 7 0.000000266 -0.000000365 0.000003135 9 7 -0.000000573 0.000000676 -0.000002458 10 6 -0.000000007 0.000000042 0.000000452 11 6 0.000000047 -0.000000103 -0.000000506 12 6 0.000000533 -0.000000494 0.000000906 13 6 -0.000000122 0.000000312 0.000000743 14 6 -0.000000336 0.000000432 -0.000001028 15 6 0.000000336 -0.000000562 -0.000000920 16 6 0.000000225 -0.000000160 0.000000901 17 6 -0.000000511 0.000001021 0.000001238 18 6 0.000000322 -0.000000681 -0.000001409 19 6 0.000000027 0.000000028 0.000001357 20 6 -0.000000700 0.000001208 0.000001446 21 6 0.000000683 -0.000000585 0.000002519 22 6 0.000000774 -0.000001264 -0.000001335 23 6 -0.000000381 0.000000695 0.000001642 24 6 0.000000221 -0.000000324 -0.000001632 25 6 0.000000009 0.000000377 0.000002986 26 6 0.000000478 -0.000000863 -0.000002116 27 6 -0.000000314 0.000000444 -0.000001383 28 6 0.000000204 -0.000000466 -0.000002335 29 6 -0.000000375 0.000000580 -0.000001592 30 6 -0.000000174 0.000000192 -0.000002096 31 6 -0.000000489 0.000000459 -0.000002244 32 1 0.000000353 -0.000000512 -0.000000489 33 1 0.000000467 -0.000000656 0.000000755 34 1 0.000000638 -0.000000989 0.000000787 35 1 -0.000000626 0.000000839 -0.000001026 36 1 -0.000000497 0.000000725 -0.000000744 37 1 -0.000000269 0.000000288 -0.000001666 38 1 -0.000000412 0.000000714 0.000000973 39 1 -0.000000822 0.000001394 0.000000995 40 1 0.000000312 -0.000000363 0.000001448 41 1 -0.000001092 0.000001749 0.000001657 42 1 0.000000826 -0.000001061 0.000002286 43 1 0.000001104 -0.000001750 -0.000001690 44 1 -0.000000285 0.000000667 0.000003263 45 1 0.000000753 -0.000001321 -0.000002301 46 1 -0.000000480 0.000000616 -0.000001062 47 1 0.000000416 -0.000000825 -0.000002657 48 1 -0.000000821 0.000001120 -0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001112 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 0.000000044 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= -5.50D-11 DEPred=-2.11D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.99784354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 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 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.353190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645138 2.625603 2 9 0 -3.560383 -0.997024 1.758466 3 9 0 -6.956539 -0.901352 -1.468941 4 8 0 -0.770053 0.266328 -1.211787 5 7 0 -2.127416 1.985369 0.758436 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847156 2.694284 -0.356576 8 7 0 -3.715125 3.485902 0.629588 9 7 0 8.604800 0.948102 -1.738059 10 6 0 -1.495739 -0.219746 -0.106954 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371150 0.792301 1.060038 13 6 0 -2.971508 -0.418700 -0.465824 14 6 0 -0.802829 -2.540064 -0.894120 15 6 0 0.486435 -1.413599 0.912338 16 6 0 -3.933701 -0.792077 0.472931 17 6 0 -3.419119 -0.218004 -1.772634 18 6 0 2.652041 -0.969276 1.079841 19 6 0 -5.274921 -0.960547 0.168012 20 6 0 -4.754762 -0.376492 -2.130781 21 6 0 -3.248271 2.459377 1.322249 22 6 0 2.407036 -1.242431 2.403199 23 6 0 -5.662750 -0.745290 -1.148039 24 6 0 3.938455 -0.572860 0.494678 25 6 0 -2.827848 3.582712 -0.387824 26 6 0 5.135990 -0.650127 1.222201 27 6 0 3.975500 -0.100853 -0.826445 28 6 0 6.337636 -0.258601 0.653763 29 6 0 5.172009 0.291857 -1.406239 30 6 0 6.360797 0.216238 -0.666397 31 6 0 7.597638 0.619477 -1.257418 32 1 0 -1.535686 -2.012695 1.063689 33 1 0 -0.318983 1.059880 1.182459 34 1 0 -1.749379 0.384428 1.996079 35 1 0 -0.130770 -2.138355 -1.653801 36 1 0 -1.793457 -2.675394 -1.336226 37 1 0 -0.427953 -3.516447 -0.576260 38 1 0 -0.979131 1.217316 -1.286378 39 1 0 -2.686997 0.064203 -2.521124 40 1 0 -5.989052 -1.246851 0.931386 41 1 0 -5.092931 -0.218765 -3.149160 42 1 0 -3.672757 2.036724 2.221838 43 1 0 3.089898 -1.218578 3.241062 44 1 0 -2.894423 4.325751 -1.170353 45 1 0 5.135247 -1.030772 2.238674 46 1 0 3.048575 -0.045124 -1.387230 47 1 0 7.260731 -0.322579 1.220850 48 1 0 5.194279 0.658990 -2.427367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550899 4.266662 6.300969 0.000000 5 N 4.998586 3.456606 6.051017 2.946068 0.000000 6 N 2.562269 5.329828 8.685254 3.058428 4.811625 7 N 5.874080 4.586317 6.346002 2.790432 1.350688 8 N 7.092967 4.625466 5.844535 4.736008 2.188384 9 N 9.346485 12.806282 15.673167 9.414331 11.067468 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370910 2.395154 3.813846 12 C 3.594506 2.912427 6.360878 2.408143 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952459 4.125686 6.394055 2.824504 4.996500 15 C 1.749860 4.155262 7.831395 2.985435 4.290558 16 C 5.230961 1.354241 3.594490 3.737267 3.325415 17 C 6.230562 3.618770 3.615596 2.750760 3.595785 18 C 2.537307 6.249442 9.941113 4.299884 5.628183 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389891 4.115561 2.358248 4.139526 4.563870 21 C 5.881050 3.497771 5.730313 4.168017 1.341225 22 C 1.713114 6.007162 10.138360 5.043647 5.803894 23 C 7.500755 3.595982 1.342097 4.996590 4.856926 24 C 3.976587 7.616406 11.075405 5.078022 6.588542 25 C 7.018632 5.110494 6.190456 3.988965 2.087109 26 C 4.704941 8.719795 12.390909 6.453335 7.740670 27 C 4.966002 8.017133 10.980122 4.775310 6.641517 28 C 6.079131 9.986812 13.477911 7.367162 8.758051 29 C 6.285009 9.377166 12.187262 5.945297 7.799705 30 C 6.760638 10.285026 13.388223 7.151851 8.786906 31 C 8.185520 11.670906 14.634948 8.375264 10.025267 32 H 2.798283 2.369325 6.085634 3.310276 4.053127 33 H 3.249184 3.881921 7.411714 2.562343 2.075272 34 H 3.285820 2.290110 6.385461 3.356103 2.058563 35 H 4.398230 4.970759 6.939414 2.527164 5.177894 36 H 4.823025 3.939044 5.460975 3.117141 5.120728 37 H 3.893260 4.648715 7.089290 3.851014 5.910969 38 H 5.148869 4.564782 6.344406 0.976553 2.467737 39 H 6.424228 4.494874 4.502041 2.330213 3.841813 40 H 6.966790 2.577772 2.610933 5.841306 5.038789 41 H 8.342801 5.199921 2.600403 4.761933 5.377899 42 H 5.774126 3.070988 5.747814 4.832161 2.128911 43 H 2.450279 6.817141 11.100255 6.077172 6.606744 44 H 7.961945 6.111744 6.626655 4.581875 3.128245 45 H 4.438191 8.708945 12.648101 6.961373 8.002155 46 H 4.890285 7.381046 10.042017 3.835323 5.959670 47 H 6.784024 10.855432 14.481047 8.411779 9.678726 48 H 7.108608 9.844170 12.288028 6.099597 8.094185 6 7 8 9 10 6 N 0.000000 7 N 5.112155 0.000000 8 N 6.976983 2.255768 0.000000 9 N 7.602105 10.686488 12.799482 0.000000 10 C 3.187327 2.945738 4.381780 10.297828 0.000000 11 C 2.482803 4.439980 5.823811 10.022686 1.556649 12 C 3.560161 2.418867 3.596525 10.362103 1.549720 13 C 4.629037 3.311612 4.122961 11.725938 1.531752 14 C 3.005539 5.364511 6.864068 10.068913 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498528 4.146862 4.286423 12.850319 2.570504 17 C 5.439020 3.599681 4.424614 12.080382 2.544383 18 C 1.375573 5.977269 7.784096 6.859462 4.378854 19 C 6.829908 5.038110 4.734652 14.139402 3.860907 20 C 6.781398 4.586026 4.859894 13.430810 3.839488 21 C 6.055172 2.199263 1.323437 12.334696 3.505950 22 C 2.314530 6.419676 7.936226 7.769216 4.751675 23 C 7.359308 5.197676 4.985598 14.379800 4.327127 24 C 2.448262 6.698669 8.664239 5.391958 5.478788 25 C 6.425593 1.323645 1.353425 11.809730 4.038822 26 C 3.733890 7.902022 9.787756 4.832195 6.777294 27 C 2.826345 6.475870 8.609911 4.833400 5.519625 28 C 4.869045 8.759632 10.727530 3.509554 7.870322 29 C 4.210435 7.492805 9.660625 3.510671 6.812396 30 C 5.062384 8.579464 10.672136 2.592225 7.888486 31 C 6.457101 9.711873 11.821835 1.163351 9.204204 32 H 3.327824 4.926441 5.930680 10.929115 2.141651 33 H 2.984702 2.715735 4.210110 9.390197 2.164436 34 H 4.006458 3.298482 3.917984 11.021367 2.202750 35 H 2.762024 5.289913 7.049379 9.265176 2.817257 36 H 4.038945 5.458575 6.746762 11.018845 2.762237 37 H 3.254816 6.374604 7.828950 10.142613 3.496949 38 H 3.747763 1.949214 4.037706 9.598345 1.929526 39 H 5.196231 3.508265 4.763618 11.353376 2.707016 40 H 7.574469 5.860605 5.259352 14.997475 4.724718 41 H 7.517730 5.178748 5.468258 13.819573 4.711136 42 H 6.390442 3.226984 2.153410 12.946207 3.905680 43 H 3.358199 7.254515 8.675267 7.739527 5.764976 44 H 7.139372 2.102542 2.149113 11.998455 4.873261 45 H 4.092923 8.328585 10.065714 5.636323 7.080234 46 H 2.449509 5.703927 7.891979 5.655193 4.724446 47 H 5.836263 9.723340 11.632864 3.489455 8.857167 48 H 4.844465 7.616588 9.834322 3.491472 7.135323 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485195 17 C 3.556423 3.638533 1.395847 3.606761 4.887932 18 C 3.664611 4.391994 5.858031 4.277853 2.217055 19 C 4.446397 4.371226 2.449705 4.860309 5.826877 20 C 4.736305 4.795439 2.440052 4.672060 6.148683 21 C 4.801593 2.524179 3.399578 5.990567 5.395924 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186956 6.519529 24 C 4.923101 5.511370 6.978103 5.317746 3.577391 25 C 5.569736 3.464775 4.004750 6.468804 6.134983 26 C 6.153051 6.667065 8.284595 6.581812 4.721998 27 C 5.197018 5.739617 6.963620 5.365330 4.113422 28 C 7.342568 7.790689 9.377595 7.654232 5.969710 29 C 6.558457 7.010413 8.228374 6.631797 5.498998 30 C 7.519752 7.943262 9.356030 7.678971 6.297372 31 C 8.893008 9.264967 10.649473 8.982345 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615294 34 H 2.743731 1.088849 2.863491 4.219225 3.066963 35 H 2.162769 4.182369 3.526797 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738429 3.884108 2.130352 3.602698 4.903389 40 H 5.164054 5.049725 3.426894 5.648166 6.477662 41 H 5.618510 5.708875 3.426470 5.373882 7.003764 42 H 4.965365 2.862825 3.707342 6.236399 5.560431 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419690 4.447502 4.797095 7.182652 6.979107 45 H 6.339438 6.859007 8.567872 6.881359 4.849451 46 H 4.541336 5.120973 6.101635 4.615322 3.704767 47 H 8.284755 8.705066 10.370768 8.626201 6.868521 48 H 7.023326 7.435362 8.466945 6.967791 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429738 4.095834 6.828478 4.139499 4.715409 22 C 6.643320 7.240934 1.373288 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707174 1.467795 9.227313 9.083150 25 C 4.593756 4.088122 7.273501 5.190215 4.735631 26 C 9.101695 9.074451 2.508411 10.468751 10.447217 27 C 8.044976 7.455830 2.477827 9.343356 8.831463 28 C 10.286772 10.054021 3.777593 11.643889 11.437171 29 C 9.360563 8.614040 3.757830 10.638849 9.975592 30 C 10.406318 9.851857 4.267277 11.724802 11.227261 31 C 11.745568 11.060549 5.696124 13.047263 12.423224 32 H 2.754883 3.848762 4.315791 3.986367 4.821228 33 H 4.123028 4.469497 3.599305 5.447251 5.719865 34 H 2.911255 4.165832 4.695158 4.192878 5.161617 35 H 4.560454 3.809870 4.072294 5.582877 4.971214 36 H 3.376474 2.978590 5.339539 4.162213 3.832178 37 H 4.562155 4.610652 4.326328 5.529887 5.567506 38 H 3.982752 2.872304 4.854440 5.031118 4.184331 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335997 4.593902 7.095299 3.970990 5.093097 43 H 7.561441 8.276811 2.219177 8.915178 9.544867 44 H 5.474728 4.613432 7.991492 5.950037 5.147269 45 H 9.242329 9.483057 2.740983 10.614338 10.832012 46 H 7.264318 6.481473 2.664158 8.516887 7.845683 47 H 11.229208 11.091938 4.655976 12.595953 12.474310 48 H 9.686968 8.682651 4.627605 10.907018 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711891 8.830622 0.000000 24 C 7.844002 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229360 7.989396 0.000000 26 C 8.942867 3.031958 11.056214 1.403336 9.161431 27 C 7.959556 3.767477 9.665122 1.403399 7.748973 28 C 9.986185 4.413396 12.144654 2.424900 9.992331 29 C 9.112843 4.950851 10.887347 2.425464 8.710029 30 C 10.065812 5.213670 12.071544 2.799734 9.789890 31 C 11.299277 6.618849 13.330882 4.228608 10.873256 32 H 4.795751 4.234697 4.850846 5.688859 5.923272 33 H 3.249440 3.771210 6.102926 4.611362 3.889070 34 H 2.646911 4.481987 5.145504 5.960039 4.132204 35 H 6.301970 4.868510 5.727061 4.860589 6.450391 36 H 5.962369 5.803519 4.328064 6.373984 6.413527 37 H 6.875245 4.699520 5.950574 5.373744 7.496203 38 H 3.673778 5.579378 5.080083 5.528069 3.133728 39 H 4.563266 7.204542 3.375758 7.307361 4.117125 40 H 4.626098 8.524116 2.163803 9.959938 5.920998 41 H 5.528898 9.387550 2.146254 9.745197 5.216015 42 H 1.080780 6.910111 4.801639 8.229433 3.148696 43 H 7.575063 1.081149 9.802910 2.946120 8.440433 44 H 3.133947 8.478230 5.777508 8.570702 1.081153 45 H 9.127122 2.741350 11.320250 2.164144 9.570455 46 H 7.298224 4.026471 8.742690 2.147550 6.977990 47 H 10.871462 5.079609 13.145595 3.409910 10.937026 48 H 9.411571 5.892240 11.021967 3.410703 8.778520 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716855 4.881145 6.806504 6.119004 6.982081 34 H 7.005533 6.401280 8.222841 7.712972 8.537682 35 H 6.182635 4.658045 7.120295 5.838380 6.975637 36 H 7.659275 6.337903 8.712958 7.571473 8.677676 37 H 6.512121 5.578465 7.609186 6.822874 7.747786 38 H 6.868407 5.147570 7.712170 6.221524 7.433779 39 H 8.701832 6.876631 9.572258 7.940955 9.237191 40 H 11.144829 10.183103 12.369356 11.506580 12.538433 41 H 11.132192 9.361909 12.046646 10.424370 11.727797 42 H 9.263502 8.506298 10.389194 9.717890 10.598504 43 H 2.930090 4.310245 4.261863 5.311685 5.293931 44 H 9.745317 8.179788 10.467788 9.021932 10.139090 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295772 3.306841 0.000000 34 H 9.899859 2.580933 1.778833 0.000000 35 H 8.215293 3.061753 4.278844 4.722918 0.000000 36 H 9.952640 2.503039 4.740266 4.524236 1.775893 37 H 9.054278 2.485512 4.903849 4.855915 1.774415 38 H 8.597628 4.033056 2.560417 3.472968 3.480696 39 H 10.376849 4.299988 4.507259 4.624585 3.483935 40 H 13.887843 4.520673 6.126478 4.665776 6.465094 41 H 12.858144 5.798298 6.571790 6.165765 5.526659 42 H 11.880051 4.722941 3.644494 2.545669 6.708020 43 H 6.628309 5.173742 4.587994 5.247686 5.931136 44 H 11.127775 6.856603 4.778548 5.183767 7.046713 45 H 4.583596 6.844422 5.935911 7.032760 6.641464 46 H 4.599186 5.558219 4.377760 5.886566 3.815876 47 H 2.672600 8.958691 7.704851 9.070993 8.136028 48 H 2.673289 8.038520 6.602091 8.237514 6.064627 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115732 4.659058 2.402306 0.000000 40 H 4.978535 6.192728 6.007487 4.954014 0.000000 41 H 4.495362 6.265503 4.738738 2.502602 4.302423 42 H 6.196422 7.013972 4.498292 5.230511 4.220468 43 H 6.849893 5.676920 6.556545 8.259589 9.368176 44 H 7.089124 8.242359 3.652968 4.475310 6.711776 45 H 7.968164 6.712051 7.407126 9.221830 11.202933 46 H 5.510554 4.979358 4.222125 5.847602 9.407382 47 H 9.698077 8.517409 8.749445 10.635284 13.285135 48 H 7.819026 7.243643 6.302744 7.904245 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430400 7.574253 0.000000 44 H 5.422337 4.165623 9.274279 0.000000 45 H 11.588949 9.326883 2.285499 10.236669 0.000000 46 H 8.331786 7.907956 4.774912 7.380434 4.298010 47 H 13.104225 11.229846 4.720160 11.421557 2.460728 48 H 10.349789 10.106315 6.331253 8.969522 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570849201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027882332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3359 2487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000903 -0.000001485 -0.000001034 2 9 0.000000634 -0.000000870 0.000000735 3 9 -0.000000355 0.000000921 0.000001999 4 8 -0.000000266 0.000000703 0.000000497 5 7 0.000000623 -0.000000484 0.000001621 6 7 0.000000167 -0.000000235 -0.000001117 7 7 0.000000023 0.000000510 0.000002321 8 7 0.000000471 0.000000002 0.000003365 9 7 -0.000000484 0.000000725 -0.000002491 10 6 0.000000056 0.000000175 0.000000281 11 6 0.000000091 -0.000000269 -0.000000510 12 6 0.000000305 -0.000000507 0.000000995 13 6 -0.000000156 0.000000238 0.000001032 14 6 -0.000000357 0.000000513 -0.000001008 15 6 0.000000271 -0.000000371 -0.000000857 16 6 -0.000000025 -0.000000203 0.000001041 17 6 -0.000000785 0.000000977 0.000000829 18 6 0.000000377 -0.000000649 -0.000001424 19 6 0.000000118 0.000000023 0.000001333 20 6 -0.000000730 0.000001218 0.000001522 21 6 0.000000241 -0.000000647 0.000002356 22 6 0.000000784 -0.000001256 -0.000001517 23 6 -0.000000551 0.000000718 0.000001530 24 6 0.000000144 -0.000000371 -0.000001608 25 6 -0.000000179 -0.000000120 0.000002477 26 6 0.000000386 -0.000000771 -0.000002060 27 6 -0.000000234 0.000000308 -0.000001434 28 6 0.000000286 -0.000000450 -0.000002415 29 6 -0.000000403 0.000000605 -0.000001585 30 6 -0.000000124 0.000000217 -0.000002106 31 6 -0.000000686 0.000000347 -0.000002143 32 1 0.000000266 -0.000000520 -0.000000493 33 1 0.000000438 -0.000000626 0.000000666 34 1 0.000000744 -0.000001044 0.000000874 35 1 -0.000000599 0.000000863 -0.000001059 36 1 -0.000000537 0.000000736 -0.000000753 37 1 -0.000000278 0.000000313 -0.000001642 38 1 -0.000000396 0.000000659 0.000001032 39 1 -0.000000884 0.000001340 0.000000973 40 1 0.000000291 -0.000000355 0.000001428 41 1 -0.000001069 0.000001746 0.000001695 42 1 0.000000830 -0.000001152 0.000002410 43 1 0.000001084 -0.000001787 -0.000001664 44 1 -0.000000297 0.000000681 0.000003296 45 1 0.000000765 -0.000001282 -0.000002295 46 1 -0.000000479 0.000000625 -0.000001045 47 1 0.000000399 -0.000000809 -0.000002645 48 1 -0.000000825 0.000001102 -0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003365 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000055 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= 2.27D-12 DEPred=-1.35D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.64320392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 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-3.13094 D102 0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.243072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645126 2.625601 2 9 0 -3.560385 -0.997035 1.758460 3 9 0 -6.956533 -0.901359 -1.468955 4 8 0 -0.770050 0.266349 -1.211774 5 7 0 -2.127426 1.985369 0.758455 6 7 0 1.553468 -1.072885 0.258502 7 7 0 -1.847165 2.694295 -0.356550 8 7 0 -3.715150 3.485888 0.629605 9 7 0 8.604810 0.948066 -1.738071 10 6 0 -1.495740 -0.219736 -0.106949 11 6 0 -0.874989 -1.587780 0.300825 12 6 0 -1.371156 0.792303 1.060051 13 6 0 -2.971507 -0.418693 -0.465824 14 6 0 -0.802824 -2.540047 -0.894131 15 6 0 0.486437 -1.413592 0.912335 16 6 0 -3.933701 -0.792081 0.472926 17 6 0 -3.419116 -0.217991 -1.772635 18 6 0 2.652044 -0.969271 1.079839 19 6 0 -5.274919 -0.960556 0.168002 20 6 0 -4.754757 -0.376484 -2.130785 21 6 0 -3.248292 2.459362 1.322262 22 6 0 2.407036 -1.242420 2.403198 23 6 0 -5.662746 -0.745292 -1.148048 24 6 0 3.938459 -0.572862 0.494675 25 6 0 -2.827867 3.582711 -0.387802 26 6 0 5.135988 -0.650088 1.222213 27 6 0 3.975513 -0.100901 -0.826464 28 6 0 6.337636 -0.258571 0.653772 29 6 0 5.172023 0.291799 -1.406261 30 6 0 6.360804 0.216219 -0.666405 31 6 0 7.597647 0.619448 -1.257429 32 1 0 -1.535684 -2.012694 1.063681 33 1 0 -0.318990 1.059885 1.182474 34 1 0 -1.749384 0.384422 1.996089 35 1 0 -0.130766 -2.138331 -1.653809 36 1 0 -1.793452 -2.675376 -1.336238 37 1 0 -0.427946 -3.516431 -0.576278 38 1 0 -0.979133 1.217336 -1.286359 39 1 0 -2.686994 0.064222 -2.521121 40 1 0 -5.989051 -1.246868 0.931373 41 1 0 -5.092924 -0.218753 -3.149164 42 1 0 -3.672780 2.036698 2.221845 43 1 0 3.089896 -1.218569 3.241062 44 1 0 -2.894443 4.325754 -1.170327 45 1 0 5.135240 -1.030693 2.238701 46 1 0 3.048592 -0.045202 -1.387260 47 1 0 7.260725 -0.322518 1.220871 48 1 0 5.194299 0.658896 -2.427402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550891 4.266661 6.300972 0.000000 5 N 4.998576 3.456604 6.051019 2.946066 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811637 7 N 5.874069 4.586317 6.346007 2.790431 1.350688 8 N 7.092959 4.625458 5.844523 4.736002 2.188384 9 N 9.346486 12.806292 15.673168 9.414337 11.067499 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112078 6.370908 2.395154 3.813846 12 C 3.594497 2.912426 6.360880 2.408141 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826810 14 C 3.952464 4.125684 6.394048 2.824505 4.996499 15 C 1.749860 4.155263 7.831394 2.985432 4.290559 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615595 2.750764 3.595787 18 C 2.537308 6.249446 9.941112 4.299881 5.628190 19 C 6.549094 2.338913 2.347543 4.868564 4.351301 20 C 7.389888 4.115561 2.358247 4.139529 4.563873 21 C 5.881043 3.497763 5.730304 4.168012 1.341226 22 C 1.713114 6.007164 10.138359 5.043639 5.803891 23 C 7.500754 3.595982 1.342097 4.996594 4.856929 24 C 3.976588 7.616412 11.075405 5.078022 6.588557 25 C 7.018622 5.110488 6.190449 3.988960 2.087109 26 C 4.704941 8.719795 12.390907 6.453328 7.740665 27 C 4.966004 8.017146 10.980125 4.775322 6.641563 28 C 6.079132 9.986815 13.477910 7.367157 8.758053 29 C 6.285011 9.377179 12.187265 5.945310 7.799752 30 C 6.760639 10.285035 13.388224 7.151855 8.786932 31 C 8.185521 11.670915 14.634949 8.375268 10.025296 32 H 2.798285 2.369324 6.085632 3.310276 4.053126 33 H 3.249174 3.881922 7.411715 2.562339 2.075271 34 H 3.285810 2.290112 6.385465 3.356103 2.058564 35 H 4.398233 4.970757 6.939407 2.527165 5.177893 36 H 4.823029 3.939040 5.460967 3.117144 5.120725 37 H 3.893269 4.648713 7.089282 3.851014 5.910968 38 H 5.148860 4.564781 6.344409 0.976553 2.467736 39 H 6.424225 4.494874 4.502040 2.330218 3.841816 40 H 6.966790 2.577773 2.610933 5.841307 5.038791 41 H 8.342798 5.199921 2.600402 4.761937 5.377902 42 H 5.774119 3.070976 5.747801 4.832155 2.128911 43 H 2.450278 6.817142 11.100253 6.077164 6.606739 44 H 7.961935 6.111739 6.626648 4.581870 3.128245 45 H 4.438191 8.708941 12.648099 6.961361 8.002129 46 H 4.890287 7.381065 10.042022 3.835347 5.959738 47 H 6.784024 10.855431 14.481044 8.411771 9.678716 48 H 7.108610 9.844188 12.288032 6.099616 8.094250 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976994 2.255768 0.000000 9 N 7.602104 10.686520 12.799525 0.000000 10 C 3.187331 2.945738 4.381774 10.297836 0.000000 11 C 2.482803 4.439981 5.823806 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362126 1.549720 13 C 4.629040 3.311613 4.122951 11.725944 1.531752 14 C 3.005534 5.364511 6.864059 10.068900 2.546298 15 C 1.296971 4.891881 6.460508 8.860590 2.528489 16 C 5.498531 4.146863 4.286412 12.850326 2.570504 17 C 5.439021 3.599686 4.424603 12.080385 2.544384 18 C 1.375573 5.977275 7.784106 6.859462 4.378856 19 C 6.829910 5.038113 4.734640 14.139407 3.860908 20 C 6.781398 4.586031 4.859882 13.430811 3.839489 21 C 6.055183 2.199263 1.323437 12.334735 3.505945 22 C 2.314529 6.419670 7.936227 7.769218 4.751672 23 C 7.359309 5.197681 4.985586 14.379803 4.327128 24 C 2.448262 6.698682 8.664259 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809771 4.038817 26 C 3.733892 7.902014 9.787754 4.832195 6.777292 27 C 2.826341 6.475918 8.609964 4.833400 5.519640 28 C 4.869046 8.759631 10.727537 3.509554 7.870323 29 C 4.210432 7.492855 9.660682 3.510671 6.812410 30 C 5.062384 8.579489 10.672170 2.592225 7.888494 31 C 6.457100 9.711902 11.821875 1.163351 9.204212 32 H 3.327824 4.926441 5.930674 10.929114 2.141651 33 H 2.984716 2.715733 4.210113 9.390224 2.164435 34 H 4.006468 3.298482 3.917985 11.021388 2.202751 35 H 2.762019 5.289913 7.049370 9.265162 2.817257 36 H 4.038941 5.458575 6.746750 11.018832 2.762237 37 H 3.254807 6.374604 7.828941 10.142592 3.496949 38 H 3.747769 1.949213 4.037701 9.598360 1.929525 39 H 5.196232 3.508271 4.763609 11.353378 2.707018 40 H 7.574471 5.860608 5.259341 14.997482 4.724718 41 H 7.517729 5.178754 5.468246 13.819572 4.711137 42 H 6.390453 3.226984 2.153410 12.946246 3.905673 43 H 3.358199 7.254508 8.675268 7.739531 5.764972 44 H 7.139381 2.102542 2.149113 11.998498 4.873256 45 H 4.092928 8.328556 10.065689 5.636322 7.080227 46 H 2.449502 5.704002 7.892055 5.655193 4.724469 47 H 5.836265 9.723327 11.632858 3.489454 8.857164 48 H 4.844460 7.616659 9.834402 3.491473 7.135343 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837528 4.485195 17 C 3.556422 3.638536 1.395847 3.606757 4.887931 18 C 3.664612 4.392001 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736303 4.795441 2.440053 4.672055 6.148682 21 C 4.801589 2.524179 3.399568 5.990559 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519528 24 C 4.923101 5.511382 6.978106 5.317741 3.577391 25 C 5.569732 3.464774 4.004742 6.468797 6.134982 26 C 6.153054 6.667062 8.284594 6.581819 4.722000 27 C 5.197014 5.739653 6.963630 5.365306 4.113420 28 C 7.342569 7.790691 9.377595 7.654234 5.969711 29 C 6.558453 7.010448 8.228384 6.631774 5.498996 30 C 7.519751 7.943282 9.356035 7.678960 6.297372 31 C 8.893007 9.264988 10.649479 8.982333 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863494 4.219226 3.066965 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416604 2.705444 3.781912 3.728798 39 H 3.738429 3.884112 2.130352 3.602695 4.903389 40 H 5.164053 5.049726 3.426894 5.648161 6.477662 41 H 5.618509 5.708877 3.426470 5.373876 7.003762 42 H 4.965359 2.862824 3.707330 6.236389 5.560432 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419686 4.447501 4.797087 7.182644 6.979106 45 H 6.339445 6.858988 8.567867 6.881380 4.849456 46 H 4.541329 5.121027 6.101650 4.615283 3.704763 47 H 8.284758 8.705059 10.370765 8.626210 6.868523 48 H 7.023321 7.435410 8.466958 6.967757 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429728 4.095825 6.828489 4.139489 4.715400 22 C 6.643321 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707175 1.467795 9.227316 9.083150 25 C 4.593748 4.088114 7.273509 5.190208 4.735622 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044986 7.455836 2.477827 9.343364 8.831467 28 C 10.286773 10.054019 3.777594 11.643890 11.437169 29 C 9.360574 8.614046 3.757830 10.638857 9.975595 30 C 10.406324 9.851859 4.267277 11.724806 11.227262 31 C 11.745575 11.060552 5.696124 13.047268 12.423225 32 H 2.754882 3.848761 4.315792 3.986366 4.821227 33 H 4.123029 4.469498 3.599313 5.447253 5.719866 34 H 2.911258 4.165836 4.695165 4.192882 5.161622 35 H 4.560451 3.809865 4.072292 5.582872 4.971208 36 H 3.376469 2.978584 5.339537 4.162206 3.832171 37 H 4.562152 4.610648 4.326324 5.529882 5.567500 38 H 3.982752 2.872307 4.854441 5.031119 4.184335 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335984 4.593892 7.095310 3.970976 5.093085 43 H 7.561441 8.276808 2.219177 8.915178 9.544864 44 H 5.474721 4.613424 7.991500 5.950031 5.147261 45 H 9.242326 9.483054 2.740984 10.614335 10.832010 46 H 7.264333 6.481483 2.664157 8.516898 7.845689 47 H 11.229207 11.091935 4.655977 12.595951 12.474307 48 H 9.686982 8.682660 4.627605 10.907029 10.007183 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711882 8.830621 0.000000 24 C 7.844021 2.536932 9.742249 0.000000 25 C 2.088776 7.646946 5.229352 7.989413 0.000000 26 C 8.942865 3.031957 11.056213 1.403336 9.161426 27 C 7.959606 3.767480 9.665127 1.403399 7.749026 28 C 9.986193 4.413396 12.144654 2.424900 9.992335 29 C 9.112895 4.950854 10.887352 2.425464 8.710086 30 C 10.065844 5.213672 12.071547 2.799734 9.789922 31 C 11.299313 6.618850 13.330885 4.228608 10.873294 32 H 4.795745 4.234698 4.850844 5.688860 5.923267 33 H 3.249443 3.771207 6.102927 4.611378 3.889072 34 H 2.646912 4.481984 5.145508 5.960050 4.132204 35 H 6.301964 4.868511 5.727055 4.860583 6.450383 36 H 5.962358 5.803520 4.328056 6.373979 6.413517 37 H 6.875238 4.699524 5.950568 5.373735 7.496196 38 H 3.673774 5.579371 5.080086 5.528074 3.133723 39 H 4.563260 7.204539 3.375758 7.307361 4.117118 40 H 4.626089 8.524117 2.163803 9.959942 5.920991 41 H 5.528889 9.387547 2.146254 9.745196 5.216007 42 H 1.080780 6.910114 4.801626 8.229452 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478227 5.777500 8.570719 1.081153 45 H 9.127100 2.741347 11.320248 2.164144 9.570428 46 H 7.298294 4.026475 8.742697 2.147549 6.978068 47 H 10.871457 5.079607 13.145593 3.409910 10.937017 48 H 9.411642 5.892244 11.021974 3.410703 8.778600 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716850 4.881190 6.806506 6.119047 6.982105 34 H 7.005530 6.401312 8.222843 7.713004 8.537700 35 H 6.182642 4.658019 7.120298 5.838354 6.975625 36 H 7.659282 6.337881 8.712960 7.571451 8.677666 37 H 6.512131 5.578430 7.609190 6.822839 7.747769 38 H 6.868400 5.147598 7.712167 6.221552 7.433791 39 H 8.701830 6.876636 9.572256 7.940960 9.237192 40 H 11.144830 10.183111 12.369357 11.506589 12.538439 41 H 11.132189 9.361911 12.046643 10.424371 11.727795 42 H 9.263503 8.506345 10.389203 9.717940 10.598535 43 H 2.930088 4.310251 4.261863 5.311692 5.293936 44 H 9.745311 8.179842 10.467791 9.021992 10.139123 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295797 3.306841 0.000000 34 H 9.899879 2.580933 1.778833 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952628 2.503039 4.740266 4.524236 1.775893 37 H 9.054258 2.485513 4.903850 4.855916 1.774415 38 H 8.597642 4.033055 2.560414 3.472967 3.480696 39 H 10.376851 4.299989 4.507261 4.624590 3.483931 40 H 13.887849 4.520672 6.126479 4.665780 6.465089 41 H 12.858143 5.798297 6.571792 6.165769 5.526652 42 H 11.880087 4.722933 3.644497 2.545670 6.708012 43 H 6.628313 5.173743 4.587989 5.247682 5.931137 44 H 11.127814 6.856598 4.778549 5.183768 7.046706 45 H 4.583595 6.844430 5.935887 7.032742 6.641484 46 H 4.599186 5.558212 4.377826 5.886612 3.815829 47 H 2.672599 8.958695 7.704843 9.070986 8.136037 48 H 2.673289 8.038515 6.602148 8.237557 6.064589 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115728 4.659054 2.402311 0.000000 40 H 4.978528 6.192723 6.007489 4.954014 0.000000 41 H 4.495355 6.265497 4.738742 2.502601 4.302423 42 H 6.196408 7.013963 4.498287 5.230503 4.220455 43 H 6.849894 5.676924 6.556537 8.259586 9.368178 44 H 7.089114 8.242352 3.652963 4.475303 6.711770 45 H 7.968183 6.712081 7.407107 9.221827 11.202932 46 H 5.510518 4.979301 4.222174 5.847612 9.407393 47 H 9.698086 8.517422 8.749435 10.635280 13.285135 48 H 7.818994 7.243594 6.302785 7.904252 11.831341 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430397 7.574256 0.000000 44 H 5.422329 4.165623 9.274276 0.000000 45 H 11.588946 9.326863 2.285488 10.236641 0.000000 46 H 8.331789 7.908020 4.774920 7.380514 4.298010 47 H 13.104222 11.229843 4.720158 11.421546 2.460727 48 H 10.349791 10.106381 6.331261 8.969607 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570228151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027260901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000848 -0.000001309 -0.000001209 2 9 0.000000536 -0.000000825 0.000000728 3 9 -0.000000737 0.000000902 0.000001908 4 8 -0.000000603 0.000000578 0.000000326 5 7 0.000000002 -0.000000211 0.000001955 6 7 -0.000000062 -0.000000164 -0.000001011 7 7 -0.000000115 -0.000000109 0.000001784 8 7 0.000000164 -0.000000539 0.000002860 9 7 -0.000000601 0.000000677 -0.000002447 10 6 -0.000000114 -0.000000065 0.000000571 11 6 0.000000103 -0.000000060 -0.000000458 12 6 0.000000490 -0.000000518 0.000000845 13 6 -0.000000193 0.000000347 0.000000586 14 6 -0.000000377 0.000000424 -0.000001009 15 6 0.000000269 -0.000000637 -0.000000899 16 6 0.000000404 -0.000000117 0.000000868 17 6 -0.000000393 0.000001012 0.000001435 18 6 0.000000372 -0.000000623 -0.000001330 19 6 -0.000000041 0.000000019 0.000001382 20 6 -0.000000745 0.000001195 0.000001427 21 6 0.000000838 -0.000000611 0.000002526 22 6 0.000000870 -0.000001385 -0.000001387 23 6 -0.000000223 0.000000724 0.000001639 24 6 0.000000156 -0.000000360 -0.000001686 25 6 0.000000091 0.000000655 0.000003303 26 6 0.000000500 -0.000000783 -0.000002085 27 6 -0.000000346 0.000000361 -0.000001415 28 6 0.000000207 -0.000000533 -0.000002255 29 6 -0.000000488 0.000000596 -0.000001590 30 6 -0.000000220 0.000000167 -0.000002041 31 6 -0.000000278 0.000000525 -0.000002345 32 1 0.000000419 -0.000000532 -0.000000522 33 1 0.000000417 -0.000000596 0.000000721 34 1 0.000000668 -0.000001001 0.000000765 35 1 -0.000000614 0.000000846 -0.000001042 36 1 -0.000000484 0.000000717 -0.000000745 37 1 -0.000000267 0.000000284 -0.000001683 38 1 -0.000000362 0.000000713 0.000000960 39 1 -0.000000843 0.000001367 0.000001017 40 1 0.000000309 -0.000000368 0.000001470 41 1 -0.000001108 0.000001748 0.000001644 42 1 0.000000813 -0.000001011 0.000002305 43 1 0.000001143 -0.000001759 -0.000001700 44 1 -0.000000284 0.000000634 0.000003269 45 1 0.000000736 -0.000001338 -0.000002279 46 1 -0.000000464 0.000000648 -0.000001051 47 1 0.000000428 -0.000000831 -0.000002661 48 1 -0.000000821 0.000001148 -0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001116 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 0.000000061 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 4.09D-12 DEPred=-1.24D-11 R=-3.29D-01 Trust test=-3.29D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.24575949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 -0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00493 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.059313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645144 2.625603 2 9 0 -3.560382 -0.997022 1.758468 3 9 0 -6.956542 -0.901350 -1.468934 4 8 0 -0.770054 0.266320 -1.211792 5 7 0 -2.127410 1.985369 0.758429 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847150 2.694280 -0.356586 8 7 0 -3.715114 3.485909 0.629581 9 7 0 8.604794 0.948118 -1.738053 10 6 0 -1.495739 -0.219749 -0.106956 11 6 0 -0.874993 -1.587791 0.300830 12 6 0 -1.371147 0.792300 1.060033 13 6 0 -2.971509 -0.418703 -0.465824 14 6 0 -0.802831 -2.540071 -0.894117 15 6 0 0.486434 -1.413603 0.912339 16 6 0 -3.933701 -0.792076 0.472934 17 6 0 -3.419122 -0.218008 -1.772633 18 6 0 2.652040 -0.969279 1.079841 19 6 0 -5.274921 -0.960545 0.168017 20 6 0 -4.754765 -0.376495 -2.130778 21 6 0 -3.248262 2.459383 1.322243 22 6 0 2.407036 -1.242436 2.403199 23 6 0 -5.662752 -0.745290 -1.148034 24 6 0 3.938453 -0.572860 0.494678 25 6 0 -2.827838 3.582713 -0.387833 26 6 0 5.135990 -0.650140 1.222197 27 6 0 3.975495 -0.100837 -0.826439 28 6 0 6.337636 -0.258610 0.653760 29 6 0 5.172003 0.291877 -1.406231 30 6 0 6.360793 0.216246 -0.666394 31 6 0 7.597633 0.619489 -1.257413 32 1 0 -1.535688 -2.012696 1.063691 33 1 0 -0.318980 1.059878 1.182453 34 1 0 -1.749377 0.384430 1.996075 35 1 0 -0.130772 -2.138364 -1.653799 36 1 0 -1.793460 -2.675400 -1.336223 37 1 0 -0.427957 -3.516453 -0.576255 38 1 0 -0.979129 1.217309 -1.286384 39 1 0 -2.687000 0.064196 -2.521124 40 1 0 -5.989052 -1.246847 0.931392 41 1 0 -5.092935 -0.218769 -3.149157 42 1 0 -3.672748 2.036734 2.221834 43 1 0 3.089898 -1.218583 3.241061 44 1 0 -2.894411 4.325750 -1.170364 45 1 0 5.135249 -1.030799 2.238665 46 1 0 3.048568 -0.045098 -1.387220 47 1 0 7.260732 -0.322598 1.220844 48 1 0 5.194272 0.659024 -2.427354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550903 4.266662 6.300969 0.000000 5 N 4.998591 3.456608 6.051017 2.946068 0.000000 6 N 2.562269 5.329826 8.685255 3.058428 4.811620 7 N 5.874084 4.586319 6.346003 2.790431 1.350688 8 N 7.092971 4.625472 5.844541 4.736009 2.188384 9 N 9.346484 12.806277 15.673166 9.414328 11.067453 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370911 2.395155 3.813846 12 C 3.594510 2.912427 6.360878 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826810 14 C 3.952457 4.125686 6.394058 2.824503 4.996501 15 C 1.749860 4.155261 7.831395 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737267 3.325417 17 C 6.230563 3.618770 3.615596 2.750759 3.595784 18 C 2.537307 6.249439 9.941113 4.299885 5.628179 19 C 6.549095 2.338913 2.347544 4.868562 4.351301 20 C 7.389892 4.115561 2.358248 4.139525 4.563870 21 C 5.881054 3.497777 5.730317 4.168018 1.341225 22 C 1.713114 6.007161 10.138361 5.043650 5.803895 23 C 7.500755 3.595982 1.342097 4.996590 4.856927 24 C 3.976587 7.616403 11.075405 5.078021 6.588535 25 C 7.018636 5.110499 6.190461 3.988965 2.087109 26 C 4.704941 8.719793 12.390909 6.453337 7.740670 27 C 4.966001 8.017127 10.980121 4.775305 6.641499 28 C 6.079131 9.986810 13.477912 7.367163 8.758048 29 C 6.285009 9.377160 12.187261 5.945292 7.799686 30 C 6.760637 10.285022 13.388223 7.151849 8.786894 31 C 8.185519 11.670901 14.634948 8.375261 10.025254 32 H 2.798282 2.369324 6.085634 3.310277 4.053128 33 H 3.249189 3.881921 7.411714 2.562345 2.075271 34 H 3.285824 2.290109 6.385458 3.356103 2.058563 35 H 4.398228 4.970760 6.939418 2.527164 5.177893 36 H 4.823024 3.939045 5.460978 3.117140 5.120728 37 H 3.893257 4.648715 7.089292 3.851014 5.910970 38 H 5.148872 4.564783 6.344408 0.976553 2.467737 39 H 6.424230 4.494874 4.502041 2.330212 3.841812 40 H 6.966789 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600403 4.761932 5.377898 42 H 5.774130 3.070995 5.747818 4.832162 2.128912 43 H 2.450279 6.817140 11.100255 6.077176 6.606745 44 H 7.961949 6.111749 6.626660 4.581876 3.128245 45 H 4.438191 8.708945 12.648101 6.961377 8.002161 46 H 4.890284 7.381039 10.042016 3.835314 5.959644 47 H 6.784024 10.855431 14.481047 8.411781 9.678727 48 H 7.108607 9.844163 12.288027 6.099589 8.094160 6 7 8 9 10 6 N 0.000000 7 N 5.112149 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686472 12.799461 0.000000 10 C 3.187325 2.945738 4.381782 10.297823 0.000000 11 C 2.482803 4.439980 5.823813 10.022686 1.556649 12 C 3.560157 2.418867 3.596525 10.362093 1.549720 13 C 4.629036 3.311612 4.122966 11.725936 1.531752 14 C 3.005541 5.364510 6.864071 10.068918 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498527 4.146863 4.286429 12.850315 2.570504 17 C 5.439020 3.599681 4.424617 12.080381 2.544383 18 C 1.375573 5.977266 7.784092 6.859462 4.378853 19 C 6.829907 5.038112 4.734658 14.139399 3.860907 20 C 6.781399 4.586026 4.859898 13.430810 3.839488 21 C 6.055167 2.199263 1.323437 12.334678 3.505952 22 C 2.314530 6.419677 7.936226 7.769215 4.751676 23 C 7.359309 5.197677 4.985604 14.379799 4.327127 24 C 2.448262 6.698661 8.664230 5.391957 5.478786 25 C 6.425588 1.323645 1.353425 11.809710 4.038824 26 C 3.733889 7.902022 9.787754 4.832195 6.777294 27 C 2.826346 6.475851 8.609890 4.833400 5.519620 28 C 4.869044 8.759628 10.727524 3.509554 7.870322 29 C 4.210436 7.492784 9.660601 3.510671 6.812391 30 C 5.062384 8.579451 10.672120 2.592225 7.888483 31 C 6.457101 9.711858 11.821817 1.163351 9.204200 32 H 3.327824 4.926441 5.930683 10.929116 2.141651 33 H 2.984697 2.715736 4.210109 9.390186 2.164436 34 H 4.006455 3.298481 3.917984 11.021358 2.202749 35 H 2.762025 5.289911 7.049381 9.265181 2.817257 36 H 4.038946 5.458574 6.746767 11.018849 2.762237 37 H 3.254819 6.374603 7.828953 10.142621 3.496949 38 H 3.747760 1.949213 4.037707 9.598336 1.929526 39 H 5.196231 3.508264 4.763620 11.353376 2.707016 40 H 7.574468 5.860607 5.259359 14.997472 4.724718 41 H 7.517731 5.178747 5.468261 13.819574 4.711136 42 H 6.390438 3.226984 2.153410 12.946190 3.905682 43 H 3.358199 7.254517 8.675267 7.739525 5.764977 44 H 7.139367 2.102542 2.149113 11.998433 4.873262 45 H 4.092921 8.328592 10.065720 5.636324 7.080236 46 H 2.449512 5.703899 7.891951 5.655193 4.724438 47 H 5.836262 9.723341 11.632863 3.489455 8.857167 48 H 4.844466 7.616559 9.834291 3.491472 7.135316 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069465 1.395165 3.837533 4.485194 17 C 3.556424 3.638533 1.395846 3.606763 4.887933 18 C 3.664611 4.391992 5.858030 4.277854 2.217055 19 C 4.446397 4.371226 2.449705 4.860310 5.826877 20 C 4.736305 4.795438 2.440052 4.672063 6.148684 21 C 4.801595 2.524180 3.399581 5.990569 5.395924 22 C 3.912920 4.496545 6.151307 4.781150 2.437350 23 C 5.072638 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511365 6.978102 5.317748 3.577391 25 C 5.569738 3.464775 4.004754 6.468806 6.134983 26 C 6.153050 6.667066 8.284595 6.581810 4.721998 27 C 5.197019 5.739604 6.963616 5.365338 4.113423 28 C 7.342567 7.790687 9.377594 7.654231 5.969710 29 C 6.558458 7.010399 8.228371 6.631805 5.498999 30 C 7.519752 7.943254 9.356028 7.678975 6.297372 31 C 8.893008 9.264957 10.649471 8.982350 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863489 4.219225 3.066962 35 H 2.162769 4.182368 3.526799 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416605 2.705445 3.781911 3.728800 39 H 3.738430 3.884107 2.130351 3.602700 4.903390 40 H 5.164054 5.049724 3.426894 5.648167 6.477661 41 H 5.618511 5.708874 3.426470 5.373885 7.003765 42 H 4.965368 2.862825 3.707346 6.236402 5.560432 43 H 4.949913 5.357375 7.149927 5.830898 3.498429 44 H 6.419691 4.447502 4.797098 7.182653 6.979107 45 H 6.339436 6.859012 8.567873 6.881353 4.849450 46 H 4.541338 5.120953 6.101630 4.615335 3.704768 47 H 8.284754 8.705067 10.370768 8.626198 6.868521 48 H 7.023328 7.435344 8.466940 6.967802 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391880 8.094457 2.428196 0.000000 21 C 3.429744 4.095836 6.828474 4.139504 4.715412 22 C 6.643320 7.240935 1.373288 8.005497 8.520458 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875236 7.707174 1.467795 9.227311 9.083150 25 C 4.593760 4.088125 7.273497 5.190220 4.735634 26 C 9.101695 9.074452 2.508410 10.468750 10.447218 27 C 8.044972 7.455828 2.477827 9.343353 8.831463 28 C 10.286770 10.054022 3.777593 11.643889 11.437172 29 C 9.360559 8.614039 3.757829 10.638846 9.975591 30 C 10.406315 9.851857 4.267277 11.724800 11.227261 31 C 11.745565 11.060549 5.696124 13.047261 12.423224 32 H 2.754882 3.848761 4.315790 3.986367 4.821228 33 H 4.123028 4.469497 3.599301 5.447251 5.719865 34 H 2.911253 4.165830 4.695156 4.192876 5.161615 35 H 4.560455 3.809873 4.072295 5.582880 4.971218 36 H 3.376476 2.978591 5.339540 4.162216 3.832181 37 H 4.562156 4.610654 4.326330 5.529889 5.567508 38 H 3.982753 2.872305 4.854439 5.031119 4.184333 39 H 3.354377 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.336003 4.593905 7.095295 3.970996 5.093100 43 H 7.561441 8.276812 2.219176 8.915178 9.544868 44 H 5.474732 4.613435 7.991488 5.950043 5.147273 45 H 9.242329 9.483059 2.740982 10.614338 10.832014 46 H 7.264313 6.481470 2.664158 8.516883 7.845681 47 H 11.229208 11.091939 4.655976 12.595953 12.474311 48 H 9.686963 8.682649 4.627605 10.907014 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711895 8.830622 0.000000 24 C 7.843994 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229364 7.989387 0.000000 26 C 8.942865 3.031958 11.056215 1.403336 9.161430 27 C 7.959537 3.767476 9.665120 1.403399 7.748952 28 C 9.986180 4.413396 12.144654 2.424900 9.992326 29 C 9.112822 4.950850 10.887346 2.425464 8.710005 30 C 10.065798 5.213669 12.071544 2.799734 9.789874 31 C 11.299260 6.618848 13.330881 4.228608 10.873238 32 H 4.795754 4.234697 4.850846 5.688859 5.923274 33 H 3.249439 3.771211 6.102925 4.611356 3.889070 34 H 2.646911 4.481988 5.145501 5.960034 4.132204 35 H 6.301972 4.868510 5.727064 4.860591 6.450392 36 H 5.962373 5.803519 4.328067 6.373986 6.413529 37 H 6.875248 4.699519 5.950576 5.373748 7.496204 38 H 3.673779 5.579380 5.080085 5.528064 3.133729 39 H 4.563268 7.204544 3.375758 7.307362 4.117127 40 H 4.626103 8.524115 2.163803 9.959936 5.921003 41 H 5.528900 9.387551 2.146254 9.745198 5.216018 42 H 1.080780 6.910111 4.801644 8.229425 3.148696 43 H 7.575063 1.081149 9.802910 2.946120 8.440433 44 H 3.133947 8.478231 5.777513 8.570693 1.081153 45 H 9.127128 2.741351 11.320250 2.164144 9.570461 46 H 7.298198 4.026470 8.742687 2.147550 6.977961 47 H 10.871461 5.079609 13.145595 3.409910 10.937025 48 H 9.411543 5.892239 11.021965 3.410703 8.778487 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131960 8.076762 7.510306 8.385451 33 H 5.716856 4.881129 6.806501 6.118987 6.982071 34 H 7.005534 6.401268 8.222839 7.712960 8.537675 35 H 6.182632 4.658054 7.120295 5.838389 6.975641 36 H 7.659273 6.337910 8.712957 7.571480 8.677680 37 H 6.512118 5.578478 7.609187 6.822887 7.747793 38 H 6.868407 5.147558 7.712168 6.221512 7.433772 39 H 8.701833 6.876630 9.572259 7.940955 9.237191 40 H 11.144828 10.183099 12.369354 11.506577 12.538430 41 H 11.132193 9.361910 12.046648 10.424371 11.727798 42 H 9.263501 8.506280 10.389189 9.717871 10.598490 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745316 8.179766 10.467783 9.021907 10.139074 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295761 3.306840 0.000000 34 H 9.899851 2.580933 1.778833 0.000000 35 H 8.215298 3.061753 4.278843 4.722917 0.000000 36 H 9.952644 2.503040 4.740266 4.524236 1.775893 37 H 9.054286 2.485512 4.903848 4.855915 1.774415 38 H 8.597620 4.033056 2.560417 3.472967 3.480695 39 H 10.376849 4.299988 4.507260 4.624583 3.483938 40 H 13.887840 4.520673 6.126477 4.665774 6.465096 41 H 12.858145 5.798298 6.571791 6.165763 5.526663 42 H 11.880036 4.722945 3.644492 2.545669 6.708023 43 H 6.628307 5.173742 4.587995 5.247688 5.931135 44 H 11.127756 6.856605 4.778548 5.183767 7.046714 45 H 4.583596 6.844420 5.935918 7.032766 6.641457 46 H 4.599186 5.558220 4.377736 5.886549 3.815892 47 H 2.672600 8.958690 7.704852 9.070994 8.136025 48 H 2.673288 8.038522 6.602070 8.237499 6.064639 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115732 4.659059 2.402307 0.000000 40 H 4.978538 6.192729 6.007489 4.954014 0.000000 41 H 4.495364 6.265506 4.738739 2.502602 4.302423 42 H 6.196427 7.013976 4.498293 5.230513 4.220475 43 H 6.849893 5.676919 6.556547 8.259592 9.368175 44 H 7.089126 8.242360 3.652968 4.475312 6.711782 45 H 7.968158 6.712042 7.407130 9.221832 11.202933 46 H 5.510565 4.979377 4.222106 5.847600 9.407377 47 H 9.698075 8.517406 8.749446 10.635286 13.285134 48 H 7.819037 7.243661 6.302727 7.904243 11.831325 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422341 4.165623 9.274280 0.000000 45 H 11.588950 9.326889 2.285502 10.236676 0.000000 46 H 8.331786 7.907933 4.774910 7.380403 4.298010 47 H 13.104227 11.229845 4.720161 11.421556 2.460729 48 H 10.349790 10.106289 6.331250 8.969487 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570929587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027962896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000931 -0.000001503 -0.000001030 2 9 0.000000660 -0.000000872 0.000000768 3 9 -0.000000304 0.000000929 0.000002011 4 8 -0.000000229 0.000000708 0.000000582 5 7 0.000000619 -0.000000525 0.000001681 6 7 0.000000139 -0.000000224 -0.000001195 7 7 0.000000071 0.000000596 0.000002435 8 7 0.000000541 0.000000074 0.000003523 9 7 -0.000000548 0.000000699 -0.000002458 10 6 0.000000021 0.000000230 0.000000214 11 6 0.000000073 -0.000000248 -0.000000490 12 6 0.000000280 -0.000000565 0.000000986 13 6 -0.000000182 0.000000234 0.000001094 14 6 -0.000000338 0.000000546 -0.000001038 15 6 0.000000279 -0.000000366 -0.000000827 16 6 -0.000000044 -0.000000179 0.000000924 17 6 -0.000000751 0.000000958 0.000000870 18 6 0.000000411 -0.000000672 -0.000001443 19 6 0.000000187 0.000000014 0.000001400 20 6 -0.000000672 0.000001240 0.000001471 21 6 0.000000163 -0.000000676 0.000002257 22 6 0.000000720 -0.000001240 -0.000001480 23 6 -0.000000672 0.000000690 0.000001548 24 6 0.000000182 -0.000000361 -0.000001596 25 6 -0.000000272 -0.000000205 0.000002287 26 6 0.000000343 -0.000000770 -0.000002062 27 6 -0.000000210 0.000000288 -0.000001414 28 6 0.000000270 -0.000000486 -0.000002322 29 6 -0.000000493 0.000000608 -0.000001656 30 6 -0.000000251 0.000000191 -0.000002055 31 6 -0.000000439 0.000000427 -0.000002263 32 1 0.000000264 -0.000000529 -0.000000493 33 1 0.000000468 -0.000000656 0.000000656 34 1 0.000000774 -0.000001004 0.000000878 35 1 -0.000000616 0.000000841 -0.000001048 36 1 -0.000000529 0.000000732 -0.000000751 37 1 -0.000000275 0.000000303 -0.000001638 38 1 -0.000000437 0.000000606 0.000001031 39 1 -0.000000899 0.000001357 0.000000946 40 1 0.000000280 -0.000000351 0.000001410 41 1 -0.000001072 0.000001746 0.000001683 42 1 0.000000867 -0.000001155 0.000002387 43 1 0.000001062 -0.000001794 -0.000001651 44 1 -0.000000294 0.000000701 0.000003288 45 1 0.000000784 -0.000001271 -0.000002310 46 1 -0.000000488 0.000000631 -0.000001047 47 1 0.000000429 -0.000000817 -0.000002649 48 1 -0.000000801 0.000001118 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001116 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 0.000000061 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= 1.36D-11 DEPred=-2.06D-11 R=-6.62D-01 Trust test=-6.62D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.58596676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-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 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.610522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645126 2.625602 2 9 0 -3.560384 -0.997032 1.758461 3 9 0 -6.956534 -0.901360 -1.468953 4 8 0 -0.770050 0.266346 -1.211776 5 7 0 -2.127425 1.985370 0.758452 6 7 0 1.553467 -1.072885 0.258502 7 7 0 -1.847164 2.694294 -0.356555 8 7 0 -3.715148 3.485889 0.629600 9 7 0 8.604809 0.948069 -1.738070 10 6 0 -1.495740 -0.219737 -0.106949 11 6 0 -0.874989 -1.587780 0.300827 12 6 0 -1.371155 0.792303 1.060049 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540049 -0.894128 15 6 0 0.486437 -1.413592 0.912336 16 6 0 -3.933701 -0.792080 0.472927 17 6 0 -3.419117 -0.217994 -1.772635 18 6 0 2.652044 -0.969271 1.079840 19 6 0 -5.274919 -0.960555 0.168004 20 6 0 -4.754758 -0.376486 -2.130785 21 6 0 -3.248290 2.459364 1.322258 22 6 0 2.407036 -1.242419 2.403199 23 6 0 -5.662746 -0.745294 -1.148046 24 6 0 3.938459 -0.572861 0.494676 25 6 0 -2.827865 3.582710 -0.387807 26 6 0 5.135990 -0.650100 1.222209 27 6 0 3.975510 -0.100888 -0.826460 28 6 0 6.337637 -0.258582 0.653769 29 6 0 5.172020 0.291813 -1.406256 30 6 0 6.360803 0.216221 -0.666404 31 6 0 7.597646 0.619451 -1.257427 32 1 0 -1.535684 -2.012693 1.063683 33 1 0 -0.318990 1.059886 1.182471 34 1 0 -1.749383 0.384424 1.996088 35 1 0 -0.130766 -2.138334 -1.653807 36 1 0 -1.793452 -2.675378 -1.336235 37 1 0 -0.427947 -3.516432 -0.576273 38 1 0 -0.979132 1.217333 -1.286362 39 1 0 -2.686994 0.064219 -2.521122 40 1 0 -5.989051 -1.246867 0.931375 41 1 0 -5.092925 -0.218756 -3.149163 42 1 0 -3.672778 2.036702 2.221842 43 1 0 3.089896 -1.218566 3.241063 44 1 0 -2.894442 4.325753 -1.170333 45 1 0 5.135242 -1.030716 2.238693 46 1 0 3.048588 -0.045180 -1.387252 47 1 0 7.260728 -0.322539 1.220864 48 1 0 5.194295 0.658920 -2.427393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550891 4.266661 6.300972 0.000000 5 N 4.998577 3.456605 6.051019 2.946066 0.000000 6 N 2.562269 5.329832 8.685254 3.058429 4.811636 7 N 5.874070 4.586317 6.346008 2.790431 1.350688 8 N 7.092960 4.625459 5.844524 4.736003 2.188384 9 N 9.346486 12.806291 15.673168 9.414336 11.067496 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112078 6.370908 2.395154 3.813846 12 C 3.594498 2.912426 6.360880 2.408141 1.444407 13 C 4.996167 2.372487 4.137592 2.423249 2.826810 14 C 3.952463 4.125684 6.394049 2.824505 4.996499 15 C 1.749860 4.155263 7.831394 2.985432 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615595 2.750763 3.595786 18 C 2.537308 6.249445 9.941112 4.299881 5.628189 19 C 6.549094 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358248 4.139529 4.563872 21 C 5.881043 3.497764 5.730305 4.168012 1.341226 22 C 1.713114 6.007163 10.138359 5.043639 5.803891 23 C 7.500754 3.595982 1.342097 4.996594 4.856929 24 C 3.976587 7.616411 11.075405 5.078022 6.588556 25 C 7.018623 5.110489 6.190449 3.988960 2.087109 26 C 4.704941 8.719796 12.390908 6.453330 7.740669 27 C 4.966003 8.017144 10.980124 4.775319 6.641553 28 C 6.079132 9.986815 13.477911 7.367159 8.758056 29 C 6.285011 9.377177 12.187264 5.945307 7.799743 30 C 6.760639 10.285034 13.388224 7.151854 8.786929 31 C 8.185521 11.670914 14.634950 8.375268 10.025293 32 H 2.798285 2.369323 6.085632 3.310276 4.053126 33 H 3.249175 3.881921 7.411715 2.562339 2.075271 34 H 3.285811 2.290112 6.385465 3.356103 2.058564 35 H 4.398233 4.970757 6.939408 2.527165 5.177893 36 H 4.823029 3.939041 5.460967 3.117144 5.120725 37 H 3.893268 4.648712 7.089283 3.851014 5.910968 38 H 5.148860 4.564781 6.344409 0.976553 2.467736 39 H 6.424225 4.494874 4.502040 2.330218 3.841815 40 H 6.966790 2.577773 2.610933 5.841307 5.038791 41 H 8.342799 5.199921 2.600402 4.761937 5.377901 42 H 5.774120 3.070977 5.747802 4.832155 2.128911 43 H 2.450278 6.817141 11.100253 6.077164 6.606739 44 H 7.961936 6.111739 6.626649 4.581871 3.128245 45 H 4.438191 8.708942 12.648099 6.961364 8.002139 46 H 4.890286 7.381060 10.042021 3.835341 5.959722 47 H 6.784024 10.855433 14.481045 8.411773 9.678723 48 H 7.108609 9.844184 12.288031 6.099611 8.094236 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976993 2.255768 0.000000 9 N 7.602104 10.686516 12.799521 0.000000 10 C 3.187331 2.945738 4.381774 10.297835 0.000000 11 C 2.482803 4.439981 5.823806 10.022685 1.556649 12 C 3.560171 2.418867 3.596525 10.362123 1.549720 13 C 4.629040 3.311613 4.122951 11.725944 1.531752 14 C 3.005534 5.364511 6.864059 10.068902 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146864 4.286413 12.850326 2.570504 17 C 5.439021 3.599686 4.424603 12.080385 2.544384 18 C 1.375573 5.977274 7.784106 6.859462 4.378856 19 C 6.829909 5.038113 4.734641 14.139407 3.860907 20 C 6.781398 4.586031 4.859883 13.430812 3.839489 21 C 6.055182 2.199263 1.323437 12.334731 3.505945 22 C 2.314529 6.419671 7.936227 7.769217 4.751672 23 C 7.359309 5.197681 4.985587 14.379803 4.327128 24 C 2.448262 6.698681 8.664257 5.391958 5.478792 25 C 6.425602 1.323645 1.353426 11.809767 4.038817 26 C 3.733891 7.902019 9.787759 4.832195 6.777294 27 C 2.826342 6.475908 8.609953 4.833400 5.519637 28 C 4.869046 8.759634 10.727541 3.509554 7.870324 29 C 4.210433 7.492845 9.660672 3.510672 6.812408 30 C 5.062384 8.579486 10.672167 2.592225 7.888493 31 C 6.457100 9.711899 11.821871 1.163351 9.204211 32 H 3.327824 4.926441 5.930674 10.929114 2.141651 33 H 2.984715 2.715733 4.210113 9.390221 2.164435 34 H 4.006466 3.298482 3.917985 11.021385 2.202751 35 H 2.762019 5.289913 7.049371 9.265164 2.817257 36 H 4.038941 5.458575 6.746750 11.018833 2.762237 37 H 3.254808 6.374604 7.828942 10.142595 3.496949 38 H 3.747768 1.949213 4.037702 9.598358 1.929525 39 H 5.196232 3.508270 4.763610 11.353378 2.707018 40 H 7.574471 5.860609 5.259342 14.997481 4.724718 41 H 7.517729 5.178754 5.468247 13.819573 4.711137 42 H 6.390452 3.226984 2.153410 12.946242 3.905673 43 H 3.358200 7.254508 8.675267 7.739531 5.764972 44 H 7.139380 2.102542 2.149113 11.998493 4.873256 45 H 4.092927 8.328566 10.065700 5.636322 7.080230 46 H 2.449504 5.703984 7.892038 5.655193 4.724464 47 H 5.836265 9.723334 11.632866 3.489454 8.857166 48 H 4.844462 7.616644 9.834385 3.491473 7.135339 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837528 4.485195 17 C 3.556422 3.638535 1.395847 3.606757 4.887931 18 C 3.664612 4.392001 5.858032 4.277851 2.217055 19 C 4.446395 4.371227 2.449705 4.860304 5.826876 20 C 4.736303 4.795441 2.440053 4.672055 6.148682 21 C 4.801589 2.524179 3.399569 5.990559 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519528 24 C 4.923101 5.511381 6.978106 5.317741 3.577391 25 C 5.569732 3.464774 4.004742 6.468797 6.134982 26 C 6.153053 6.667065 8.284595 6.581816 4.722000 27 C 5.197015 5.739646 6.963628 5.365311 4.113421 28 C 7.342569 7.790693 9.377595 7.654232 5.969711 29 C 6.558454 7.010442 8.228382 6.631779 5.498997 30 C 7.519751 7.943280 9.356034 7.678961 6.297372 31 C 8.893007 9.264986 10.649478 8.982334 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863494 4.219226 3.066964 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416604 2.705444 3.781912 3.728798 39 H 3.738429 3.884111 2.130352 3.602696 4.903389 40 H 5.164053 5.049726 3.426894 5.648161 6.477662 41 H 5.618509 5.708877 3.426470 5.373877 7.003763 42 H 4.965359 2.862824 3.707331 6.236390 5.560431 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419686 4.447501 4.797088 7.182645 6.979106 45 H 6.339443 6.858995 8.567869 6.881373 4.849455 46 H 4.541331 5.121014 6.101647 4.615292 3.704764 47 H 8.284757 8.705064 10.370767 8.626205 6.868523 48 H 7.023322 7.435400 8.466956 6.967765 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429729 4.095826 6.828488 4.139490 4.715400 22 C 6.643320 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707175 1.467795 9.227315 9.083150 25 C 4.593749 4.088114 7.273509 5.190208 4.735622 26 C 9.101696 9.074450 2.508411 10.468751 10.447215 27 C 8.044984 7.455834 2.477827 9.343362 8.831466 28 C 10.286774 10.054020 3.777594 11.643891 11.437170 29 C 9.360572 8.614045 3.757830 10.638856 9.975594 30 C 10.406323 9.851859 4.267277 11.724806 11.227262 31 C 11.745574 11.060552 5.696125 13.047268 12.423225 32 H 2.754882 3.848761 4.315791 3.986366 4.821227 33 H 4.123029 4.469498 3.599313 5.447252 5.719866 34 H 2.911258 4.165835 4.695164 4.192882 5.161622 35 H 4.560451 3.809866 4.072292 5.582873 4.971209 36 H 3.376469 2.978585 5.339537 4.162206 3.832172 37 H 4.562152 4.610648 4.326324 5.529882 5.567500 38 H 3.982752 2.872307 4.854440 5.031119 4.184335 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335985 4.593892 7.095309 3.970977 5.093085 43 H 7.561441 8.276808 2.219177 8.915178 9.544865 44 H 5.474722 4.613424 7.991499 5.950031 5.147261 45 H 9.242327 9.483055 2.740984 10.614336 10.832011 46 H 7.264329 6.481480 2.664157 8.516895 7.845687 47 H 11.229208 11.091936 4.655977 12.595952 12.474308 48 H 9.686979 8.682658 4.627605 10.907026 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711882 8.830621 0.000000 24 C 7.844020 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229353 7.989411 0.000000 26 C 8.942870 3.031957 11.056214 1.403336 9.161431 27 C 7.959596 3.767479 9.665126 1.403399 7.749015 28 C 9.986196 4.413396 12.144654 2.424900 9.992339 29 C 9.112886 4.950853 10.887351 2.425464 8.710075 30 C 10.065841 5.213672 12.071546 2.799734 9.789918 31 C 11.299309 6.618850 13.330885 4.228608 10.873290 32 H 4.795746 4.234698 4.850844 5.688860 5.923267 33 H 3.249443 3.771207 6.102927 4.611376 3.889072 34 H 2.646912 4.481984 5.145508 5.960049 4.132204 35 H 6.301964 4.868511 5.727055 4.860583 6.450384 36 H 5.962359 5.803520 4.328057 6.373980 6.413517 37 H 6.875238 4.699523 5.950568 5.373736 7.496196 38 H 3.673774 5.579371 5.080086 5.528073 3.133723 39 H 4.563260 7.204539 3.375758 7.307362 4.117118 40 H 4.626090 8.524117 2.163803 9.959942 5.920992 41 H 5.528889 9.387547 2.146254 9.745196 5.216007 42 H 1.080780 6.910113 4.801627 8.229450 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478227 5.777501 8.570717 1.081153 45 H 9.127110 2.741348 11.320249 2.164144 9.570439 46 H 7.298278 4.026473 8.742695 2.147549 6.978050 47 H 10.871464 5.079608 13.145594 3.409910 10.937025 48 H 9.411627 5.892243 11.021973 3.410703 8.778583 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716855 4.881181 6.806509 6.119038 6.982102 34 H 7.005533 6.401305 8.222845 7.712998 8.537698 35 H 6.182639 4.658024 7.120296 5.838359 6.975627 36 H 7.659279 6.337886 8.712958 7.571455 8.677667 37 H 6.512126 5.578438 7.609186 6.822846 7.747771 38 H 6.868402 5.147592 7.712169 6.221546 7.433790 39 H 8.701831 6.876635 9.572257 7.940959 9.237193 40 H 11.144830 10.183110 12.369358 11.506588 12.538438 41 H 11.132190 9.361910 12.046644 10.424371 11.727796 42 H 9.263507 8.506336 10.389206 9.717931 10.598532 43 H 2.930089 4.310250 4.261864 5.311690 5.293935 44 H 9.745316 8.179831 10.467796 9.021980 10.139120 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295795 3.306841 0.000000 34 H 9.899876 2.580933 1.778833 0.000000 35 H 8.215281 3.061753 4.278845 4.722919 0.000000 36 H 9.952630 2.503039 4.740266 4.524236 1.775893 37 H 9.054261 2.485513 4.903850 4.855916 1.774415 38 H 8.597641 4.033055 2.560413 3.472967 3.480696 39 H 10.376851 4.299989 4.507261 4.624589 3.483932 40 H 13.887848 4.520672 6.126479 4.665780 6.465089 41 H 12.858143 5.798297 6.571792 6.165769 5.526653 42 H 11.880083 4.722934 3.644497 2.545670 6.708013 43 H 6.628312 5.173743 4.587989 5.247682 5.931137 44 H 11.127810 6.856599 4.778549 5.183768 7.046706 45 H 4.583595 6.844428 5.935897 7.032748 6.641477 46 H 4.599187 5.558214 4.377810 5.886601 3.815841 47 H 2.672599 8.958694 7.704848 9.070991 8.136033 48 H 2.673289 8.038517 6.602136 8.237548 6.064597 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115729 4.659055 2.402311 0.000000 40 H 4.978529 6.192723 6.007489 4.954014 0.000000 41 H 4.495356 6.265497 4.738742 2.502601 4.302423 42 H 6.196409 7.013963 4.498287 5.230504 4.220456 43 H 6.849894 5.676924 6.556537 8.259587 9.368177 44 H 7.089114 8.242352 3.652963 4.475303 6.711771 45 H 7.968177 6.712071 7.407113 9.221828 11.202933 46 H 5.510527 4.979315 4.222161 5.847609 9.407391 47 H 9.698082 8.517416 8.749439 10.635282 13.285135 48 H 7.819002 7.243605 6.302776 7.904251 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430397 7.574255 0.000000 44 H 5.422330 4.165623 9.274275 0.000000 45 H 11.588947 9.326873 2.285492 10.236652 0.000000 46 H 8.331788 7.908005 4.774917 7.380495 4.298010 47 H 13.104223 11.229850 4.720159 11.421554 2.460728 48 H 10.349791 10.106367 6.331259 8.969589 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570755404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027788122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2405 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3368 451. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000822 -0.000001308 -0.000001130 2 9 0.000000542 -0.000000828 0.000000733 3 9 -0.000000652 0.000000908 0.000001931 4 8 -0.000000573 0.000000552 0.000000297 5 7 0.000000160 -0.000000222 0.000001839 6 7 0.000000089 -0.000000136 -0.000000952 7 7 -0.000000207 -0.000000105 0.000001762 8 7 0.000000119 -0.000000482 0.000002742 9 7 -0.000000566 0.000000694 -0.000002463 10 6 -0.000000026 -0.000000043 0.000000602 11 6 0.000000081 -0.000000071 -0.000000511 12 6 0.000000469 -0.000000487 0.000000851 13 6 -0.000000079 0.000000359 0.000000615 14 6 -0.000000373 0.000000400 -0.000001008 15 6 0.000000309 -0.000000633 -0.000000915 16 6 0.000000274 -0.000000182 0.000001067 17 6 -0.000000532 0.000001024 0.000001213 18 6 0.000000308 -0.000000606 -0.000001354 19 6 -0.000000091 0.000000033 0.000001278 20 6 -0.000000814 0.000001169 0.000001501 21 6 0.000000794 -0.000000584 0.000002578 22 6 0.000000918 -0.000001390 -0.000001501 23 6 -0.000000177 0.000000749 0.000001597 24 6 0.000000122 -0.000000374 -0.000001667 25 6 0.000000175 0.000000618 0.000003395 26 6 0.000000457 -0.000000782 -0.000002129 27 6 -0.000000336 0.000000353 -0.000001370 28 6 0.000000210 -0.000000525 -0.000002273 29 6 -0.000000476 0.000000587 -0.000001576 30 6 -0.000000184 0.000000175 -0.000002061 31 6 -0.000000396 0.000000484 -0.000002289 32 1 0.000000378 -0.000000540 -0.000000493 33 1 0.000000429 -0.000000603 0.000000713 34 1 0.000000649 -0.000001032 0.000000807 35 1 -0.000000600 0.000000865 -0.000001048 36 1 -0.000000515 0.000000717 -0.000000753 37 1 -0.000000269 0.000000291 -0.000001676 38 1 -0.000000386 0.000000751 0.000000963 39 1 -0.000000813 0.000001372 0.000001016 40 1 0.000000325 -0.000000365 0.000001475 41 1 -0.000001083 0.000001745 0.000001676 42 1 0.000000778 -0.000001044 0.000002368 43 1 0.000001129 -0.000001764 -0.000001705 44 1 -0.000000290 0.000000621 0.000003285 45 1 0.000000743 -0.000001329 -0.000002271 46 1 -0.000000443 0.000000645 -0.000001052 47 1 0.000000423 -0.000000825 -0.000002663 48 1 -0.000000820 0.000001146 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001115 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 0.000000053 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.05D-11 DEPred=-1.61D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.73982095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. 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 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.731465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645147 2.625602 2 9 0 -3.560381 -0.997020 1.758470 3 9 0 -6.956543 -0.901349 -1.468931 4 8 0 -0.770054 0.266318 -1.211793 5 7 0 -2.127408 1.985369 0.758426 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847148 2.694279 -0.356589 8 7 0 -3.715110 3.485910 0.629577 9 7 0 8.604793 0.948124 -1.738050 10 6 0 -1.495739 -0.219750 -0.106957 11 6 0 -0.874993 -1.587793 0.300830 12 6 0 -1.371145 0.792300 1.060031 13 6 0 -2.971509 -0.418703 -0.465823 14 6 0 -0.802832 -2.540072 -0.894116 15 6 0 0.486434 -1.413604 0.912338 16 6 0 -3.933701 -0.792075 0.472935 17 6 0 -3.419123 -0.218009 -1.772633 18 6 0 2.652040 -0.969281 1.079841 19 6 0 -5.274922 -0.960544 0.168019 20 6 0 -4.754766 -0.376496 -2.130777 21 6 0 -3.248259 2.459385 1.322241 22 6 0 2.407036 -1.242438 2.403199 23 6 0 -5.662753 -0.745289 -1.148032 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827834 3.582713 -0.387837 26 6 0 5.135990 -0.650144 1.222196 27 6 0 3.975494 -0.100831 -0.826436 28 6 0 6.337635 -0.258612 0.653760 29 6 0 5.172002 0.291884 -1.406228 30 6 0 6.360792 0.216248 -0.666392 31 6 0 7.597632 0.619494 -1.257411 32 1 0 -1.535689 -2.012697 1.063691 33 1 0 -0.318978 1.059876 1.182451 34 1 0 -1.749376 0.384431 1.996073 35 1 0 -0.130772 -2.138366 -1.653798 36 1 0 -1.793461 -2.675401 -1.336223 37 1 0 -0.427959 -3.516454 -0.576254 38 1 0 -0.979128 1.217306 -1.286386 39 1 0 -2.687001 0.064193 -2.521125 40 1 0 -5.989052 -1.246844 0.931395 41 1 0 -5.092937 -0.218771 -3.149155 42 1 0 -3.672746 2.036737 2.221832 43 1 0 3.089898 -1.218586 3.241061 44 1 0 -2.894408 4.325749 -1.170368 45 1 0 5.135249 -1.030808 2.238663 46 1 0 3.048566 -0.045089 -1.387217 47 1 0 7.260732 -0.322604 1.220843 48 1 0 5.194269 0.659035 -2.427349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550904 4.266662 6.300969 0.000000 5 N 4.998592 3.456609 6.051017 2.946067 0.000000 6 N 2.562269 5.329825 8.685255 3.058428 4.811619 7 N 5.874085 4.586320 6.346004 2.790430 1.350688 8 N 7.092973 4.625473 5.844542 4.736009 2.188384 9 N 9.346484 12.806275 15.673167 9.414327 11.067448 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370911 2.395155 3.813846 12 C 3.594512 2.912428 6.360878 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952457 4.125687 6.394058 2.824503 4.996501 15 C 1.749860 4.155260 7.831395 2.985437 4.290557 16 C 5.230961 1.354241 3.594490 3.737267 3.325417 17 C 6.230564 3.618770 3.615596 2.750760 3.595784 18 C 2.537307 6.249438 9.941113 4.299886 5.628177 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389892 4.115561 2.358248 4.139525 4.563870 21 C 5.881055 3.497778 5.730318 4.168018 1.341225 22 C 1.713114 6.007160 10.138360 5.043651 5.803895 23 C 7.500755 3.595982 1.342097 4.996590 4.856927 24 C 3.976587 7.616402 11.075405 5.078021 6.588533 25 C 7.018637 5.110500 6.190461 3.988965 2.087109 26 C 4.704941 8.719792 12.390909 6.453337 7.740669 27 C 4.966001 8.017125 10.980121 4.775303 6.641493 28 C 6.079131 9.986809 13.477912 7.367163 8.758046 29 C 6.285008 9.377158 12.187261 5.945291 7.799679 30 C 6.760637 10.285020 13.388223 7.151848 8.786890 31 C 8.185519 11.670899 14.634948 8.375260 10.025249 32 H 2.798282 2.369324 6.085633 3.310277 4.053128 33 H 3.249190 3.881921 7.411714 2.562345 2.075272 34 H 3.285825 2.290109 6.385458 3.356103 2.058563 35 H 4.398227 4.970760 6.939419 2.527163 5.177893 36 H 4.823023 3.939047 5.460979 3.117139 5.120728 37 H 3.893256 4.648715 7.089292 3.851013 5.910970 38 H 5.148874 4.564784 6.344408 0.976553 2.467736 39 H 6.424230 4.494874 4.502041 2.330212 3.841812 40 H 6.966788 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600402 4.761932 5.377898 42 H 5.774131 3.070995 5.747818 4.832162 2.128912 43 H 2.450279 6.817139 11.100254 6.077177 6.606745 44 H 7.961950 6.111749 6.626661 4.581875 3.128245 45 H 4.438191 8.708944 12.648101 6.961378 8.002163 46 H 4.890284 7.381036 10.042015 3.835311 5.959635 47 H 6.784024 10.855430 14.481047 8.411781 9.678726 48 H 7.108607 9.844160 12.288027 6.099586 8.094151 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976977 2.255768 0.000000 9 N 7.602105 10.686466 12.799454 0.000000 10 C 3.187324 2.945738 4.381782 10.297822 0.000000 11 C 2.482803 4.439980 5.823813 10.022686 1.556649 12 C 3.560156 2.418867 3.596525 10.362089 1.549720 13 C 4.629036 3.311613 4.122966 11.725935 1.531752 14 C 3.005542 5.364510 6.864071 10.068920 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498527 4.146864 4.286429 12.850314 2.570504 17 C 5.439020 3.599682 4.424618 12.080381 2.544383 18 C 1.375573 5.977264 7.784090 6.859462 4.378853 19 C 6.829907 5.038112 4.734659 14.139398 3.860908 20 C 6.781399 4.586027 4.859899 13.430810 3.839489 21 C 6.055166 2.199263 1.323437 12.334672 3.505952 22 C 2.314530 6.419677 7.936226 7.769215 4.751676 23 C 7.359309 5.197678 4.985604 14.379799 4.327127 24 C 2.448262 6.698659 8.664227 5.391957 5.478785 25 C 6.425586 1.323645 1.353425 11.809703 4.038824 26 C 3.733888 7.902022 9.787753 4.832195 6.777294 27 C 2.826346 6.475844 8.609882 4.833400 5.519618 28 C 4.869044 8.759626 10.727522 3.509554 7.870321 29 C 4.210436 7.492777 9.660593 3.510671 6.812389 30 C 5.062384 8.579446 10.672114 2.592225 7.888482 31 C 6.457101 9.711852 11.821810 1.163351 9.204198 32 H 3.327824 4.926441 5.930684 10.929116 2.141651 33 H 2.984695 2.715736 4.210109 9.390181 2.164436 34 H 4.006453 3.298482 3.917984 11.021354 2.202749 35 H 2.762026 5.289911 7.049381 9.265183 2.817257 36 H 4.038946 5.458574 6.746767 11.018851 2.762237 37 H 3.254820 6.374603 7.828953 10.142624 3.496949 38 H 3.747760 1.949212 4.037706 9.598333 1.929526 39 H 5.196232 3.508265 4.763620 11.353376 2.707016 40 H 7.574467 5.860608 5.259360 14.997471 4.724718 41 H 7.517732 5.178748 5.468262 13.819575 4.711136 42 H 6.390437 3.226984 2.153410 12.946184 3.905682 43 H 3.358199 7.254517 8.675267 7.739524 5.764977 44 H 7.139365 2.102542 2.149113 11.998426 4.873262 45 H 4.092920 8.328594 10.065722 5.636324 7.080237 46 H 2.449512 5.703889 7.891941 5.655193 4.724435 47 H 5.836262 9.723340 11.632862 3.489455 8.857167 48 H 4.844467 7.616549 9.834280 3.491472 7.135313 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485194 17 C 3.556424 3.638533 1.395847 3.606763 4.887933 18 C 3.664611 4.391990 5.858030 4.277854 2.217055 19 C 4.446397 4.371226 2.449705 4.860311 5.826876 20 C 4.736305 4.795438 2.440053 4.672063 6.148684 21 C 4.801595 2.524180 3.399581 5.990569 5.395924 22 C 3.912920 4.496545 6.151307 4.781150 2.437350 23 C 5.072638 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511362 6.978101 5.317749 3.577390 25 C 5.569737 3.464775 4.004754 6.468806 6.134982 26 C 6.153050 6.667065 8.284595 6.581810 4.721997 27 C 5.197019 5.739599 6.963615 5.365340 4.113423 28 C 7.342567 7.790685 9.377594 7.654232 5.969709 29 C 6.558458 7.010394 8.228369 6.631808 5.498999 30 C 7.519752 7.943250 9.356027 7.678976 6.297372 31 C 8.893008 9.264953 10.649470 8.982351 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863489 4.219225 3.066962 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416605 2.705445 3.781911 3.728800 39 H 3.738430 3.884108 2.130351 3.602700 4.903391 40 H 5.164054 5.049724 3.426894 5.648168 6.477660 41 H 5.618511 5.708874 3.426470 5.373885 7.003766 42 H 4.965368 2.862825 3.707346 6.236403 5.560432 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419691 4.447502 4.797099 7.182653 6.979107 45 H 6.339435 6.859013 8.567873 6.881351 4.849449 46 H 4.541338 5.120947 6.101628 4.615340 3.704769 47 H 8.284754 8.705066 10.370768 8.626198 6.868520 48 H 7.023328 7.435338 8.466938 6.967806 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429744 4.095836 6.828472 4.139504 4.715412 22 C 6.643319 7.240936 1.373287 8.005496 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875235 7.707174 1.467794 9.227311 9.083150 25 C 4.593761 4.088126 7.273496 5.190220 4.735635 26 C 9.101694 9.074453 2.508410 10.468750 10.447218 27 C 8.044970 7.455828 2.477827 9.343352 8.831463 28 C 10.286770 10.054022 3.777593 11.643888 11.437172 29 C 9.360558 8.614038 3.757829 10.638845 9.975591 30 C 10.406314 9.851857 4.267277 11.724799 11.227262 31 C 11.745563 11.060549 5.696124 13.047260 12.423224 32 H 2.754882 3.848761 4.315791 3.986366 4.821228 33 H 4.123028 4.469498 3.599299 5.447251 5.719865 34 H 2.911253 4.165830 4.695154 4.192876 5.161615 35 H 4.560457 3.809874 4.072295 5.582881 4.971219 36 H 3.376477 2.978591 5.339540 4.162217 3.832181 37 H 4.562156 4.610653 4.326330 5.529889 5.567508 38 H 3.982753 2.872306 4.854438 5.031119 4.184333 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.336003 4.593905 7.095294 3.970996 5.093100 43 H 7.561440 8.276813 2.219176 8.915177 9.544868 44 H 5.474733 4.613436 7.991487 5.950043 5.147273 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264311 6.481470 2.664158 8.516881 7.845681 47 H 11.229207 11.091940 4.655976 12.595952 12.474312 48 H 9.686961 8.682648 4.627605 10.907013 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711895 8.830622 0.000000 24 C 7.843991 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229365 7.989384 0.000000 26 C 8.942864 3.031958 11.056214 1.403336 9.161429 27 C 7.959531 3.767475 9.665120 1.403399 7.748944 28 C 9.986178 4.413396 12.144654 2.424900 9.992324 29 C 9.112815 4.950850 10.887346 2.425463 8.709997 30 C 10.065793 5.213669 12.071543 2.799734 9.789869 31 C 11.299255 6.618847 13.330881 4.228607 10.873232 32 H 4.795754 4.234697 4.850845 5.688860 5.923274 33 H 3.249439 3.771211 6.102926 4.611353 3.889070 34 H 2.646911 4.481988 5.145501 5.960032 4.132204 35 H 6.301972 4.868509 5.727065 4.860591 6.450391 36 H 5.962373 5.803519 4.328067 6.373987 6.413529 37 H 6.875248 4.699519 5.950576 5.373750 7.496204 38 H 3.673778 5.579381 5.080085 5.528064 3.133728 39 H 4.563268 7.204545 3.375758 7.307362 4.117127 40 H 4.626104 8.524114 2.163803 9.959935 5.921004 41 H 5.528900 9.387552 2.146254 9.745199 5.216018 42 H 1.080780 6.910110 4.801644 8.229422 3.148696 43 H 7.575063 1.081149 9.802910 2.946119 8.440433 44 H 3.133947 8.478231 5.777514 8.570690 1.081153 45 H 9.127129 2.741351 11.320250 2.164144 9.570463 46 H 7.298189 4.026469 8.742687 2.147550 6.977951 47 H 10.871460 5.079609 13.145596 3.409910 10.937025 48 H 9.411534 5.892238 11.021965 3.410703 8.778476 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716855 4.881123 6.806499 6.118981 6.982067 34 H 7.005533 6.401263 8.222838 7.712956 8.537671 35 H 6.182631 4.658057 7.120295 5.838391 6.975642 36 H 7.659273 6.337912 8.712957 7.571482 8.677681 37 H 6.512118 5.578482 7.609187 6.822892 7.747795 38 H 6.868408 5.147555 7.712168 6.221508 7.433770 39 H 8.701834 6.876630 9.572260 7.940955 9.237192 40 H 11.144827 10.183098 12.369353 11.506576 12.538429 41 H 11.132194 9.361911 12.046648 10.424372 11.727799 42 H 9.263500 8.506274 10.389187 9.717864 10.598485 43 H 2.930091 4.310242 4.261862 5.311682 5.293929 44 H 9.745315 8.179758 10.467781 9.021899 10.139068 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295756 3.306841 0.000000 34 H 9.899847 2.580934 1.778833 0.000000 35 H 8.215299 3.061753 4.278842 4.722917 0.000000 36 H 9.952646 2.503040 4.740265 4.524236 1.775893 37 H 9.054289 2.485512 4.903848 4.855915 1.774415 38 H 8.597618 4.033056 2.560417 3.472967 3.480695 39 H 10.376849 4.299988 4.507260 4.624583 3.483939 40 H 13.887839 4.520672 6.126478 4.665774 6.465097 41 H 12.858146 5.798298 6.571791 6.165763 5.526665 42 H 11.880030 4.722946 3.644493 2.545670 6.708023 43 H 6.628306 5.173742 4.587995 5.247688 5.931135 44 H 11.127749 6.856605 4.778548 5.183767 7.046714 45 H 4.583596 6.844419 5.935919 7.032767 6.641454 46 H 4.599186 5.558221 4.377727 5.886543 3.815897 47 H 2.672600 8.958690 7.704851 9.070993 8.136024 48 H 2.673288 8.038523 6.602062 8.237493 6.064643 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115731 4.659059 2.402307 0.000000 40 H 4.978539 6.192729 6.007489 4.954014 0.000000 41 H 4.495364 6.265506 4.738739 2.502602 4.302423 42 H 6.196427 7.013976 4.498292 5.230513 4.220475 43 H 6.849893 5.676919 6.556548 8.259592 9.368174 44 H 7.089125 8.242360 3.652967 4.475312 6.711783 45 H 7.968156 6.712040 7.407131 9.221833 11.202932 46 H 5.510569 4.979384 4.222101 5.847600 9.407376 47 H 9.698074 8.517406 8.749446 10.635287 13.285133 48 H 7.819040 7.243667 6.302722 7.904243 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430402 7.574252 0.000000 44 H 5.422342 4.165623 9.274280 0.000000 45 H 11.588951 9.326890 2.285503 10.236678 0.000000 46 H 8.331787 7.907924 4.774909 7.380392 4.298010 47 H 13.104228 11.229844 4.720161 11.421555 2.460729 48 H 10.349790 10.106280 6.331249 8.969475 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571601773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028635075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2452 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2243 2080. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000970 -0.000001490 -0.000001018 2 9 0.000000645 -0.000000863 0.000000718 3 9 -0.000000388 0.000000919 0.000001981 4 8 -0.000000219 0.000000712 0.000000593 5 7 0.000000426 -0.000000498 0.000001849 6 7 0.000000108 -0.000000214 -0.000001219 7 7 0.000000160 0.000000545 0.000002374 8 7 0.000000553 -0.000000098 0.000003589 9 7 -0.000000665 0.000000657 -0.000002403 10 6 -0.000000064 0.000000207 0.000000191 11 6 0.000000023 -0.000000260 -0.000000504 12 6 0.000000310 -0.000000589 0.000000974 13 6 -0.000000296 0.000000217 0.000001096 14 6 -0.000000349 0.000000540 -0.000001033 15 6 0.000000296 -0.000000361 -0.000000841 16 6 0.000000028 -0.000000143 0.000000805 17 6 -0.000000612 0.000000954 0.000001032 18 6 0.000000355 -0.000000693 -0.000001445 19 6 0.000000264 0.000000013 0.000001457 20 6 -0.000000637 0.000001261 0.000001405 21 6 0.000000226 -0.000000650 0.000002226 22 6 0.000000690 -0.000001256 -0.000001411 23 6 -0.000000691 0.000000662 0.000001640 24 6 0.000000238 -0.000000352 -0.000001583 25 6 -0.000000319 -0.000000073 0.000002288 26 6 0.000000335 -0.000000764 -0.000002048 27 6 -0.000000241 0.000000275 -0.000001414 28 6 0.000000225 -0.000000555 -0.000002141 29 6 -0.000000641 0.000000614 -0.000001754 30 6 -0.000000400 0.000000138 -0.000001987 31 6 0.000000003 0.000000577 -0.000002472 32 1 0.000000294 -0.000000525 -0.000000493 33 1 0.000000482 -0.000000641 0.000000662 34 1 0.000000777 -0.000000989 0.000000856 35 1 -0.000000616 0.000000841 -0.000001048 36 1 -0.000000507 0.000000735 -0.000000743 37 1 -0.000000273 0.000000303 -0.000001644 38 1 -0.000000435 0.000000603 0.000001024 39 1 -0.000000913 0.000001359 0.000000951 40 1 0.000000276 -0.000000354 0.000001403 41 1 -0.000001091 0.000001752 0.000001647 42 1 0.000000907 -0.000001118 0.000002297 43 1 0.000001060 -0.000001793 -0.000001656 44 1 -0.000000290 0.000000712 0.000003272 45 1 0.000000790 -0.000001252 -0.000002316 46 1 -0.000000487 0.000000621 -0.000001060 47 1 0.000000471 -0.000000799 -0.000002643 48 1 -0.000000777 0.000001114 -0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000068 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 4.87D-11 DEPred=-1.73D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-9.41267391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00001 0.00001 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84976 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 0.00000 0.00000 -0.00001 -0.00001 1.34564 D8 3.00495 -0.00000 0.00000 -0.00002 -0.00002 3.00493 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12004 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13262 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.694683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645113 2.625602 2 9 0 -3.560387 -0.997039 1.758457 3 9 0 -6.956528 -0.901366 -1.468966 4 8 0 -0.770050 0.266360 -1.211767 5 7 0 -2.127435 1.985370 0.758466 6 7 0 1.553470 -1.072881 0.258501 7 7 0 -1.847175 2.694301 -0.356536 8 7 0 -3.715167 3.485880 0.629615 9 7 0 8.604820 0.948039 -1.738080 10 6 0 -1.495740 -0.219730 -0.106946 11 6 0 -0.874987 -1.587774 0.300825 12 6 0 -1.371161 0.792305 1.060058 13 6 0 -2.971507 -0.418690 -0.465825 14 6 0 -0.802820 -2.540037 -0.894134 15 6 0 0.486439 -1.413584 0.912335 16 6 0 -3.933701 -0.792083 0.472922 17 6 0 -3.419113 -0.217986 -1.772635 18 6 0 2.652046 -0.969266 1.079839 19 6 0 -5.274918 -0.960562 0.167995 20 6 0 -4.754753 -0.376481 -2.130790 21 6 0 -3.248306 2.459354 1.322270 22 6 0 2.407037 -1.242408 2.403199 23 6 0 -5.662743 -0.745296 -1.148055 24 6 0 3.938462 -0.572861 0.494674 25 6 0 -2.827883 3.582711 -0.387789 26 6 0 5.135989 -0.650075 1.222217 27 6 0 3.975519 -0.100920 -0.826473 28 6 0 6.337638 -0.258565 0.653774 29 6 0 5.172031 0.291773 -1.406271 30 6 0 6.360810 0.216206 -0.666411 31 6 0 7.597655 0.619428 -1.257436 32 1 0 -1.535681 -2.012691 1.063679 33 1 0 -0.318997 1.059891 1.182482 34 1 0 -1.749388 0.384420 1.996095 35 1 0 -0.130762 -2.138317 -1.653811 36 1 0 -1.793447 -2.675367 -1.336242 37 1 0 -0.427939 -3.516421 -0.576284 38 1 0 -0.979136 1.217347 -1.286351 39 1 0 -2.686990 0.064232 -2.521120 40 1 0 -5.989051 -1.246879 0.931363 41 1 0 -5.092918 -0.218748 -3.149169 42 1 0 -3.672794 2.036684 2.221851 43 1 0 3.089896 -1.218555 3.241064 44 1 0 -2.894461 4.325757 -1.170311 45 1 0 5.135239 -1.030664 2.238711 46 1 0 3.048600 -0.045230 -1.387272 47 1 0 7.260726 -0.322502 1.220877 48 1 0 5.194310 0.658855 -2.427418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550885 4.266660 6.300972 0.000000 5 N 4.998569 3.456602 6.051019 2.946067 0.000000 6 N 2.562269 5.329836 8.685254 3.058431 4.811645 7 N 5.874061 4.586315 6.346007 2.790433 1.350688 8 N 7.092952 4.625452 5.844518 4.736002 2.188384 9 N 9.346487 12.806301 15.673170 9.414344 11.067524 10 C 3.817419 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112078 6.370907 2.395154 3.813846 12 C 3.594490 2.912426 6.360881 2.408141 1.444407 13 C 4.996164 2.372487 4.137592 2.423249 2.826809 14 C 3.952467 4.125683 6.394045 2.824506 4.996499 15 C 1.749860 4.155265 7.831393 2.985430 4.290560 16 C 5.230960 1.354241 3.594489 3.737268 3.325414 17 C 6.230557 3.618770 3.615595 2.750764 3.595787 18 C 2.537308 6.249449 9.941113 4.299881 5.628196 19 C 6.549094 2.338913 2.347543 4.868564 4.351301 20 C 7.389887 4.115561 2.358248 4.139529 4.563873 21 C 5.881036 3.497758 5.730300 4.168011 1.341226 22 C 1.713113 6.007166 10.138359 5.043634 5.803890 23 C 7.500753 3.595982 1.342097 4.996594 4.856929 24 C 3.976588 7.616417 11.075406 5.078023 6.588569 25 C 7.018615 5.110484 6.190444 3.988959 2.087109 26 C 4.704941 8.719799 12.390908 6.453327 7.740670 27 C 4.966004 8.017155 10.980127 4.775330 6.641588 28 C 6.079132 9.986820 13.477911 7.367158 8.758063 29 C 6.285012 9.377188 12.187266 5.945317 7.799779 30 C 6.760640 10.285042 13.388225 7.151860 8.786952 31 C 8.185522 11.670924 14.634952 8.375274 10.025320 32 H 2.798286 2.369324 6.085633 3.310276 4.053125 33 H 3.249166 3.881922 7.411716 2.562337 2.075271 34 H 3.285803 2.290113 6.385468 3.356102 2.058564 35 H 4.398236 4.970756 6.939402 2.527166 5.177894 36 H 4.823032 3.939038 5.460962 3.117146 5.120725 37 H 3.893275 4.648712 7.089279 3.851015 5.910968 38 H 5.148854 4.564780 6.344408 0.976553 2.467737 39 H 6.424222 4.494874 4.502040 2.330219 3.841817 40 H 6.966792 2.577773 2.610932 5.841307 5.038790 41 H 8.342797 5.199921 2.600403 4.761937 5.377902 42 H 5.774112 3.070969 5.747797 4.832153 2.128911 43 H 2.450277 6.817144 11.100253 6.077159 6.606736 44 H 7.961928 6.111734 6.626643 4.581871 3.128245 45 H 4.438191 8.708942 12.648099 6.961358 8.002126 46 H 4.890287 7.381074 10.042024 3.835359 5.959771 47 H 6.784024 10.855435 14.481045 8.411770 9.678722 48 H 7.108611 9.844199 12.288035 6.099627 8.094285 6 7 8 9 10 6 N 0.000000 7 N 5.112174 0.000000 8 N 6.977003 2.255768 0.000000 9 N 7.602104 10.686547 12.799558 0.000000 10 C 3.187335 2.945739 4.381772 10.297844 0.000000 11 C 2.482803 4.439982 5.823804 10.022685 1.556649 12 C 3.560180 2.418867 3.596525 10.362144 1.549720 13 C 4.629042 3.311613 4.122947 11.725950 1.531752 14 C 3.005531 5.364512 6.864056 10.068893 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498534 4.146862 4.286406 12.850333 2.570503 17 C 5.439021 3.599686 4.424599 12.080388 2.544384 18 C 1.375573 5.977281 7.784114 6.859463 4.378858 19 C 6.829911 5.038112 4.734634 14.139413 3.860907 20 C 6.781398 4.586032 4.859877 13.430813 3.839489 21 C 6.055192 2.199263 1.323437 12.334764 3.505942 22 C 2.314529 6.419668 7.936226 7.769219 4.751670 23 C 7.359310 5.197681 4.985580 14.379807 4.327128 24 C 2.448262 6.698695 8.664274 5.391959 5.478796 25 C 6.425611 1.323645 1.353426 11.809804 4.038815 26 C 3.733893 7.902019 9.787761 4.832195 6.777294 27 C 2.826340 6.475946 8.609994 4.833401 5.519648 28 C 4.869047 8.759641 10.727551 3.509554 7.870326 29 C 4.210431 7.492886 9.660716 3.510672 6.812419 30 C 5.062384 8.579511 10.672197 2.592226 7.888500 31 C 6.457100 9.711927 11.821906 1.163351 9.204219 32 H 3.327823 4.926441 5.930671 10.929114 2.141651 33 H 2.984726 2.715733 4.210114 9.390245 2.164435 34 H 4.006474 3.298482 3.917985 11.021404 2.202752 35 H 2.762016 5.289915 7.049368 9.265155 2.817257 36 H 4.038938 5.458576 6.746745 11.018825 2.762237 37 H 3.254801 6.374605 7.828938 10.142579 3.496949 38 H 3.747774 1.949215 4.037702 9.598375 1.929525 39 H 5.196232 3.508272 4.763607 11.353380 2.707018 40 H 7.574473 5.860607 5.259335 14.997488 4.724718 41 H 7.517728 5.178754 5.468242 13.819572 4.711137 42 H 6.390460 3.226984 2.153410 12.946273 3.905670 43 H 3.358200 7.254504 8.675267 7.739534 5.764970 44 H 7.139390 2.102542 2.149113 11.998533 4.873255 45 H 4.092930 8.328552 10.065686 5.636322 7.080226 46 H 2.449500 5.704039 7.892092 5.655194 4.724481 47 H 5.836267 9.723333 11.632867 3.489454 8.857165 48 H 4.844459 7.616699 9.834445 3.491474 7.135354 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063783 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165197 3.069467 1.395165 3.837526 4.485196 17 C 3.556422 3.638536 1.395847 3.606755 4.887930 18 C 3.664612 4.392007 5.858033 4.277849 2.217055 19 C 4.446395 4.371228 2.449705 4.860301 5.826877 20 C 4.736302 4.795441 2.440053 4.672052 6.148681 21 C 4.801587 2.524179 3.399564 5.990556 5.395926 22 C 3.912919 4.496540 6.151304 4.781153 2.437350 23 C 5.072635 5.065338 2.795507 5.186947 6.519528 24 C 4.923101 5.511392 6.978109 5.317737 3.577391 25 C 5.569731 3.464774 4.004738 6.468795 6.134983 26 C 6.153054 6.667066 8.284595 6.581819 4.722001 27 C 5.197013 5.739673 6.963635 5.365295 4.113420 28 C 7.342570 7.790699 9.377597 7.654232 5.969712 29 C 6.558452 7.010469 8.228390 6.631762 5.498996 30 C 7.519751 7.943297 9.356039 7.678953 6.297372 31 C 8.893007 9.265006 10.649484 8.982326 7.707817 32 H 1.094997 2.809819 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615298 34 H 2.743733 1.088849 2.863496 4.219226 3.066966 35 H 2.162769 4.182371 3.526792 1.090940 2.737021 36 H 2.169427 4.236193 2.690361 1.093214 3.441813 37 H 2.165375 4.704509 4.009722 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738429 3.884112 2.130353 3.602694 4.903387 40 H 5.164052 5.049726 3.426894 5.648158 6.477663 41 H 5.618508 5.708878 3.426470 5.373873 7.003761 42 H 4.965356 2.862823 3.707326 6.236385 5.560432 43 H 4.949911 5.357366 7.149923 5.830901 3.498428 44 H 6.419685 4.447501 4.797084 7.182643 6.979107 45 H 6.339447 6.858985 8.567867 6.881385 4.849458 46 H 4.541327 5.121053 6.101658 4.615266 3.704761 47 H 8.284759 8.705064 10.370767 8.626210 6.868524 48 H 7.023319 7.435436 8.466966 6.967743 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616027 6.749815 0.000000 19 C 1.385723 2.785943 7.979241 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429723 4.095822 6.828496 4.139484 4.715396 22 C 6.643321 7.240929 1.373288 8.005498 8.520453 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875246 7.707175 1.467795 9.227318 9.083150 25 C 4.593744 4.088110 7.273517 5.190202 4.735618 26 C 9.101697 9.074449 2.508411 10.468752 10.447214 27 C 8.044992 7.455838 2.477827 9.343369 8.831468 28 C 10.286776 10.054019 3.777594 11.643893 11.437169 29 C 9.360581 8.614048 3.757830 10.638862 9.975596 30 C 10.406329 9.851861 4.267278 11.724810 11.227262 31 C 11.745581 11.060555 5.696125 13.047273 12.423226 32 H 2.754883 3.848762 4.315792 3.986366 4.821228 33 H 4.123029 4.469498 3.599321 5.447253 5.719866 34 H 2.911261 4.165838 4.695170 4.192885 5.161624 35 H 4.560448 3.809861 4.072290 5.582869 4.971203 36 H 3.376466 2.978583 5.339536 4.162202 3.832168 37 H 4.562150 4.610646 4.326321 5.529879 5.567497 38 H 3.982751 2.872306 4.854443 5.031118 4.184333 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646830 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335978 4.593888 7.095317 3.970971 5.093082 43 H 7.561442 8.276806 2.219178 8.915179 9.544863 44 H 5.474717 4.613420 7.991507 5.950025 5.147256 45 H 9.242326 9.483052 2.740985 10.614336 10.832009 46 H 7.264341 6.481487 2.664157 8.516903 7.845691 47 H 11.229209 11.091934 4.655977 12.595953 12.474306 48 H 9.686990 8.682664 4.627605 10.907035 10.007185 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711877 8.830621 0.000000 24 C 7.844035 2.536932 9.742250 0.000000 25 C 2.088776 7.646945 5.229347 7.989427 0.000000 26 C 8.942873 3.031957 11.056214 1.403336 9.161433 27 C 7.959633 3.767481 9.665129 1.403399 7.749056 28 C 9.986206 4.413396 12.144655 2.424900 9.992349 29 C 9.112926 4.950856 10.887355 2.425464 8.710120 30 C 10.065867 5.213673 12.071549 2.799735 9.789947 31 C 11.299340 6.618852 13.330888 4.228609 10.873324 32 H 4.795742 4.234699 4.850845 5.688860 5.923265 33 H 3.249445 3.771205 6.102927 4.611390 3.889072 34 H 2.646912 4.481983 5.145511 5.960059 4.132204 35 H 6.301961 4.868512 5.727050 4.860579 6.450382 36 H 5.962353 5.803521 4.328052 6.373976 6.413514 37 H 6.875235 4.699525 5.950565 5.373728 7.496194 38 H 3.673774 5.579368 5.080085 5.528080 3.133723 39 H 4.563258 7.204536 3.375758 7.307361 4.117115 40 H 4.626084 8.524119 2.163803 9.959946 5.920986 41 H 5.528886 9.387545 2.146254 9.745195 5.216003 42 H 1.080780 6.910114 4.801622 8.229465 3.148697 43 H 7.575063 1.081149 9.802909 2.946123 8.440428 44 H 3.133947 8.478226 5.777495 8.570734 1.081153 45 H 9.127098 2.741346 11.320248 2.164145 9.570425 46 H 7.298328 4.026476 8.742701 2.147549 6.978107 47 H 10.871465 5.079608 13.145594 3.409910 10.937025 48 H 9.411680 5.892245 11.021978 3.410703 8.778644 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402249 0.000000 31 C 3.717541 3.718131 2.451782 2.452175 1.428875 32 H 6.811244 6.131955 8.076765 7.510300 8.385450 33 H 5.716855 4.881214 6.806515 6.119071 6.982122 34 H 7.005533 6.401329 8.222850 7.713023 8.537714 35 H 6.182643 4.658007 7.120297 5.838341 6.975618 36 H 7.659282 6.337872 8.712959 7.571441 8.677660 37 H 6.512130 5.578412 7.609186 6.822821 7.747757 38 H 6.868401 5.147614 7.712172 6.221569 7.433803 39 H 8.701828 6.876637 9.572255 7.940962 9.237193 40 H 11.144832 10.183117 12.369361 11.506595 12.538444 41 H 11.132188 9.361910 12.046642 10.424370 11.727795 42 H 9.263509 8.506370 10.389215 9.717968 10.598557 43 H 2.930087 4.310254 4.261864 5.311695 5.293938 44 H 9.745318 8.179873 10.467805 9.022028 10.139150 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295817 3.306841 0.000000 34 H 9.899894 2.580933 1.778833 0.000000 35 H 8.215272 3.061753 4.278847 4.722920 0.000000 36 H 9.952622 2.503039 4.740267 4.524236 1.775893 37 H 9.054246 2.485513 4.903851 4.855916 1.774415 38 H 8.597656 4.033055 2.560413 3.472968 3.480697 39 H 10.376852 4.299990 4.507260 4.624592 3.483928 40 H 13.887855 4.520673 6.126480 4.665783 6.465086 41 H 12.858142 5.798298 6.571791 6.165772 5.526647 42 H 11.880112 4.722929 3.644498 2.545669 6.708009 43 H 6.628316 5.173743 4.587986 5.247680 5.931138 44 H 11.127846 6.856597 4.778549 5.183768 7.046705 45 H 4.583595 6.844431 5.935884 7.032739 6.641490 46 H 4.599187 5.558210 4.377858 5.886634 3.815810 47 H 2.672600 8.958696 7.704848 9.070990 8.136038 48 H 2.673289 8.038513 6.602179 8.237580 6.064572 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115728 4.659053 2.402310 0.000000 40 H 4.978524 6.192720 6.007488 4.954014 0.000000 41 H 4.495352 6.265494 4.738740 2.502601 4.302423 42 H 6.196402 7.013959 4.498287 5.230501 4.220449 43 H 6.849895 5.676926 6.556533 8.259583 9.368180 44 H 7.089111 8.242351 3.652964 4.475301 6.711765 45 H 7.968188 6.712088 7.407104 9.221825 11.202934 46 H 5.510504 4.979276 4.222197 5.847614 9.407399 47 H 9.698087 8.517422 8.749438 10.635279 13.285137 48 H 7.818981 7.243570 6.302808 7.904255 11.831348 41 42 43 44 45 41 H 0.000000 42 H 5.995963 0.000000 43 H 10.430394 7.574256 0.000000 44 H 5.422325 4.165623 9.274273 0.000000 45 H 11.588945 9.326862 2.285485 10.236638 0.000000 46 H 8.331789 7.908051 4.774922 7.380554 4.298010 47 H 13.104220 11.229852 4.720158 11.421555 2.460727 48 H 10.349791 10.106416 6.331264 8.969654 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865569 0.0629281 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568295795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025328370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.chk" B after Tr= -0.000000 -0.000003 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 -0.000001285 -0.000001201 2 9 0.000000533 -0.000000835 0.000000744 3 9 -0.000000707 0.000000902 0.000001927 4 8 -0.000000597 0.000000562 0.000000184 5 7 0.000000164 -0.000000195 0.000001653 6 7 0.000000044 -0.000000157 -0.000000840 7 7 -0.000000331 -0.000000263 0.000001617 8 7 -0.000000103 -0.000000491 0.000002427 9 7 -0.000000509 0.000000708 -0.000002496 10 6 0.000000023 -0.000000092 0.000000779 11 6 0.000000162 0.000000021 -0.000000500 12 6 0.000000537 -0.000000457 0.000000818 13 6 0.000000019 0.000000416 0.000000487 14 6 -0.000000368 0.000000366 -0.000001006 15 6 0.000000285 -0.000000678 -0.000000939 16 6 0.000000306 -0.000000216 0.000001275 17 6 -0.000000653 0.000001039 0.000001105 18 6 0.000000379 -0.000000549 -0.000001373 19 6 -0.000000279 0.000000033 0.000001170 20 6 -0.000000892 0.000001126 0.000001579 21 6 0.000000994 -0.000000587 0.000002779 22 6 0.000000982 -0.000001418 -0.000001513 23 6 0.000000041 0.000000810 0.000001517 24 6 0.000000116 -0.000000381 -0.000001701 25 6 0.000000405 0.000000726 0.000003725 26 6 0.000000442 -0.000000777 -0.000002188 27 6 -0.000000346 0.000000359 -0.000001305 28 6 0.000000205 -0.000000485 -0.000002374 29 6 -0.000000344 0.000000576 -0.000001484 30 6 -0.000000097 0.000000206 -0.000002119 31 6 -0.000000674 0.000000412 -0.000002159 32 1 0.000000366 -0.000000542 -0.000000481 33 1 0.000000383 -0.000000592 0.000000723 34 1 0.000000610 -0.000001067 0.000000790 35 1 -0.000000607 0.000000866 -0.000001037 36 1 -0.000000527 0.000000709 -0.000000763 37 1 -0.000000270 0.000000293 -0.000001686 38 1 -0.000000353 0.000000781 0.000000992 39 1 -0.000000794 0.000001361 0.000001046 40 1 0.000000349 -0.000000369 0.000001509 41 1 -0.000001069 0.000001740 0.000001717 42 1 0.000000693 -0.000001047 0.000002449 43 1 0.000001167 -0.000001747 -0.000001712 44 1 -0.000000304 0.000000601 0.000003281 45 1 0.000000732 -0.000001359 -0.000002256 46 1 -0.000000432 0.000000659 -0.000001058 47 1 0.000000408 -0.000000836 -0.000002673 48 1 -0.000000833 0.000001156 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000086 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= -1.24D-10 DEPred=-3.69D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.52152405D-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: 0.45173 0.54827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 0.00000 2.72953 R9 2.53455 0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 0.00000 2.63027 R31 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.877901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645131 2.625602 2 9 0 -3.560383 -0.997030 1.758463 3 9 0 -6.956536 -0.901357 -1.468947 4 8 0 -0.770052 0.266337 -1.211781 5 7 0 -2.127420 1.985369 0.758444 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847160 2.694289 -0.356565 8 7 0 -3.715136 3.485897 0.629594 9 7 0 8.604805 0.948085 -1.738064 10 6 0 -1.495740 -0.219741 -0.106952 11 6 0 -0.874990 -1.587784 0.300828 12 6 0 -1.371153 0.792302 1.060043 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802827 -2.540056 -0.894124 15 6 0 0.486436 -1.413595 0.912337 16 6 0 -3.933701 -0.792080 0.472929 17 6 0 -3.419118 -0.217998 -1.772634 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274920 -0.960553 0.168008 20 6 0 -4.754760 -0.376489 -2.130783 21 6 0 -3.248281 2.459371 1.322254 22 6 0 2.407036 -1.242425 2.403199 23 6 0 -5.662748 -0.745292 -1.148043 24 6 0 3.938457 -0.572861 0.494677 25 6 0 -2.827856 3.582712 -0.387815 26 6 0 5.135990 -0.650112 1.222205 27 6 0 3.975505 -0.100872 -0.826453 28 6 0 6.337637 -0.258590 0.653766 29 6 0 5.172015 0.291833 -1.406248 30 6 0 6.360800 0.216229 -0.666401 31 6 0 7.597642 0.619464 -1.257423 32 1 0 -1.535685 -2.012694 1.063686 33 1 0 -0.318987 1.059883 1.182466 34 1 0 -1.749382 0.384426 1.996083 35 1 0 -0.130768 -2.138344 -1.653804 36 1 0 -1.793455 -2.675386 -1.336231 37 1 0 -0.427950 -3.516439 -0.576267 38 1 0 -0.979131 1.217325 -1.286369 39 1 0 -2.686996 0.064212 -2.521122 40 1 0 -5.989051 -1.246861 0.931380 41 1 0 -5.092929 -0.218759 -3.149161 42 1 0 -3.672768 2.036714 2.221841 43 1 0 3.089897 -1.218571 3.241062 44 1 0 -2.894431 4.325753 -1.170343 45 1 0 5.135244 -1.030742 2.238685 46 1 0 3.048582 -0.045154 -1.387242 47 1 0 7.260729 -0.322557 1.220858 48 1 0 5.194288 0.658952 -2.427381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550895 4.266662 6.300971 0.000000 5 N 4.998581 3.456607 6.051018 2.946067 0.000000 6 N 2.562269 5.329830 8.685254 3.058429 4.811631 7 N 5.874074 4.586319 6.346006 2.790431 1.350688 8 N 7.092963 4.625465 5.844531 4.736005 2.188384 9 N 9.346485 12.806287 15.673168 9.414334 11.067483 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112078 6.370910 2.395154 3.813846 12 C 3.594502 2.912427 6.360879 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952461 4.125684 6.394052 2.824504 4.996500 15 C 1.749860 4.155262 7.831394 2.985433 4.290558 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750762 3.595785 18 C 2.537307 6.249443 9.941113 4.299883 5.628186 19 C 6.549094 2.338913 2.347543 4.868564 4.351302 20 C 7.389890 4.115561 2.358248 4.139528 4.563871 21 C 5.881047 3.497771 5.730310 4.168015 1.341226 22 C 1.713114 6.007163 10.138360 5.043643 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616409 11.075405 5.078022 6.588549 25 C 7.018627 5.110494 6.190454 3.988962 2.087109 26 C 4.704941 8.719795 12.390908 6.453332 7.740669 27 C 4.966002 8.017139 10.980123 4.775315 6.641536 28 C 6.079131 9.986814 13.477911 7.367160 8.758054 29 C 6.285010 9.377172 12.187263 5.945303 7.799725 30 C 6.760638 10.285030 13.388224 7.151853 8.786918 31 C 8.185520 11.670911 14.634950 8.375266 10.025281 32 H 2.798284 2.369323 6.085633 3.310276 4.053127 33 H 3.249179 3.881922 7.411715 2.562341 2.075271 34 H 3.285816 2.290111 6.385462 3.356103 2.058563 35 H 4.398231 4.970758 6.939411 2.527164 5.177893 36 H 4.823027 3.939042 5.460971 3.117142 5.120726 37 H 3.893264 4.648713 7.089286 3.851014 5.910969 38 H 5.148864 4.564782 6.344408 0.976553 2.467736 39 H 6.424227 4.494874 4.502040 2.330216 3.841813 40 H 6.966790 2.577772 2.610933 5.841307 5.038791 41 H 8.342800 5.199921 2.600402 4.761935 5.377900 42 H 5.774123 3.070985 5.747809 4.832158 2.128911 43 H 2.450278 6.817141 11.100254 6.077168 6.606741 44 H 7.961940 6.111744 6.626654 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961368 8.002146 46 H 4.890285 7.381054 10.042019 3.835333 5.959697 47 H 6.784024 10.855432 14.481046 8.411776 9.678724 48 H 7.108609 9.844178 12.288030 6.099605 8.094212 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976989 2.255768 0.000000 9 N 7.602105 10.686502 12.799501 0.000000 10 C 3.187329 2.945738 4.381777 10.297832 0.000000 11 C 2.482803 4.439981 5.823809 10.022686 1.556649 12 C 3.560167 2.418867 3.596525 10.362114 1.549720 13 C 4.629039 3.311613 4.122958 11.725942 1.531752 14 C 3.005537 5.364510 6.864064 10.068908 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498530 4.146864 4.286420 12.850323 2.570504 17 C 5.439021 3.599683 4.424609 12.080384 2.544383 18 C 1.375573 5.977272 7.784101 6.859463 4.378855 19 C 6.829909 5.038113 4.734649 14.139405 3.860907 20 C 6.781399 4.586029 4.859889 13.430812 3.839489 21 C 6.055177 2.199263 1.323437 12.334714 3.505948 22 C 2.314529 6.419673 7.936226 7.769217 4.751673 23 C 7.359309 5.197679 4.985594 14.379803 4.327128 24 C 2.448262 6.698675 8.664248 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809748 4.038820 26 C 3.733890 7.902020 9.787757 4.832195 6.777294 27 C 2.826344 6.475890 8.609933 4.833401 5.519632 28 C 4.869045 8.759632 10.727535 3.509554 7.870323 29 C 4.210434 7.492826 9.660649 3.510672 6.812403 30 C 5.062384 8.579475 10.672151 2.592225 7.888490 31 C 6.457101 9.711886 11.821853 1.163351 9.204208 32 H 3.327824 4.926441 5.930678 10.929115 2.141651 33 H 2.984709 2.715734 4.210111 9.390211 2.164436 34 H 4.006463 3.298482 3.917984 11.021378 2.202750 35 H 2.762021 5.289912 7.049375 9.265170 2.817257 36 H 4.038943 5.458575 6.746757 11.018839 2.762237 37 H 3.254812 6.374603 7.828946 10.142604 3.496949 38 H 3.747766 1.949213 4.037704 9.598352 1.929526 39 H 5.196232 3.508267 4.763614 11.353378 2.707017 40 H 7.574470 5.860608 5.259350 14.997479 4.724718 41 H 7.517730 5.178750 5.468252 13.819574 4.711136 42 H 6.390448 3.226984 2.153410 12.946225 3.905677 43 H 3.358199 7.254511 8.675267 7.739529 5.764974 44 H 7.139376 2.102542 2.149113 11.998473 4.873259 45 H 4.092925 8.328574 10.065705 5.636323 7.080232 46 H 2.449507 5.703957 7.892010 5.655194 4.724456 47 H 5.836264 9.723336 11.632864 3.489455 8.857166 48 H 4.844463 7.616617 9.834355 3.491473 7.135332 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485195 17 C 3.556423 3.638534 1.395847 3.606760 4.887932 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736304 4.795439 2.440053 4.672058 6.148683 21 C 4.801592 2.524179 3.399574 5.990564 5.395925 22 C 3.912919 4.496543 6.151305 4.781151 2.437350 23 C 5.072637 5.065336 2.795507 5.186954 6.519529 24 C 4.923101 5.511376 6.978105 5.317743 3.577391 25 C 5.569734 3.464775 4.004747 6.468801 6.134982 26 C 6.153052 6.667066 8.284595 6.581814 4.721999 27 C 5.197016 5.739633 6.963624 5.365320 4.113422 28 C 7.342568 7.790692 9.377595 7.654232 5.969711 29 C 6.558456 7.010428 8.228379 6.631787 5.498997 30 C 7.519751 7.943272 9.356032 7.678966 6.297372 31 C 8.893008 9.264978 10.649476 8.982340 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863492 4.219225 3.066964 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738430 3.884110 2.130352 3.602698 4.903390 40 H 5.164053 5.049725 3.426894 5.648163 6.477661 41 H 5.618510 5.708876 3.426470 5.373880 7.003764 42 H 4.965363 2.862824 3.707337 6.236395 5.560432 43 H 4.949912 5.357371 7.149926 5.830899 3.498429 44 H 6.419688 4.447501 4.797092 7.182649 6.979106 45 H 6.339440 6.859001 8.567870 6.881367 4.849453 46 H 4.541333 5.120995 6.101642 4.615306 3.704765 47 H 8.284756 8.705065 10.370767 8.626203 6.868522 48 H 7.023324 7.435383 8.466951 6.967777 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429736 4.095830 6.828483 4.139496 4.715405 22 C 6.643320 7.240933 1.373288 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707175 1.467795 9.227314 9.083150 25 C 4.593754 4.088119 7.273505 5.190214 4.735627 26 C 9.101695 9.074451 2.508411 10.468751 10.447216 27 C 8.044980 7.455832 2.477827 9.343360 8.831465 28 C 10.286773 10.054021 3.777593 11.643890 11.437171 29 C 9.360568 8.614043 3.757830 10.638853 9.975593 30 C 10.406321 9.851858 4.267277 11.724804 11.227262 31 C 11.745572 11.060552 5.696125 13.047266 12.423225 32 H 2.754882 3.848762 4.315791 3.986366 4.821228 33 H 4.123029 4.469498 3.599309 5.447252 5.719866 34 H 2.911256 4.165833 4.695162 4.192880 5.161619 35 H 4.560452 3.809869 4.072293 5.582875 4.971212 36 H 3.376471 2.978588 5.339538 4.162209 3.832176 37 H 4.562153 4.610650 4.326326 5.529884 5.567504 38 H 3.982753 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335993 4.593897 7.095305 3.970985 5.093091 43 H 7.561441 8.276810 2.219177 8.915178 9.544866 44 H 5.474727 4.613429 7.991495 5.950037 5.147266 45 H 9.242328 9.483056 2.740983 10.614337 10.832012 46 H 7.264324 6.481477 2.664157 8.516891 7.845686 47 H 11.229208 11.091937 4.655977 12.595953 12.474309 48 H 9.686974 8.682655 4.627605 10.907023 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711888 8.830622 0.000000 24 C 7.844011 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229358 7.989403 0.000000 26 C 8.942868 3.031957 11.056214 1.403336 9.161430 27 C 7.959577 3.767478 9.665124 1.403399 7.748995 28 C 9.986190 4.413396 12.144654 2.424900 9.992334 29 C 9.112865 4.950852 10.887350 2.425464 8.710053 30 C 10.065827 5.213671 12.071546 2.799734 9.789904 31 C 11.299293 6.618850 13.330884 4.228608 10.873273 32 H 4.795749 4.234698 4.850845 5.688860 5.923270 33 H 3.249441 3.771208 6.102926 4.611370 3.889071 34 H 2.646912 4.481986 5.145505 5.960045 4.132204 35 H 6.301967 4.868511 5.727058 4.860586 6.450387 36 H 5.962365 5.803520 4.328061 6.373982 6.413522 37 H 6.875242 4.699522 5.950571 5.373740 7.496200 38 H 3.673776 5.579374 5.080085 5.528071 3.133726 39 H 4.563263 7.204541 3.375758 7.307362 4.117121 40 H 4.626096 8.524116 2.163803 9.959940 5.920997 41 H 5.528893 9.387549 2.146254 9.745197 5.216011 42 H 1.080780 6.910113 4.801634 8.229442 3.148696 43 H 7.575063 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478228 5.777506 8.570709 1.081153 45 H 9.127115 2.741349 11.320249 2.164144 9.570445 46 H 7.298252 4.026472 8.742693 2.147549 6.978021 47 H 10.871462 5.079608 13.145595 3.409910 10.937024 48 H 9.411601 5.892241 11.021971 3.410703 8.778553 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131958 8.076764 7.510303 8.385451 33 H 5.716855 4.881165 6.806507 6.119023 6.982093 34 H 7.005534 6.401294 8.222844 7.712987 8.537691 35 H 6.182637 4.658034 7.120296 5.838369 6.975632 36 H 7.659277 6.337894 8.712958 7.571463 8.677672 37 H 6.512124 5.578450 7.609186 6.822859 7.747778 38 H 6.868404 5.147581 7.712169 6.221536 7.433784 39 H 8.701832 6.876633 9.572258 7.940958 9.237192 40 H 11.144830 10.183106 12.369357 11.506584 12.538436 41 H 11.132191 9.361910 12.046645 10.424371 11.727797 42 H 9.263504 8.506318 10.389200 9.717912 10.598518 43 H 2.930089 4.310247 4.261863 5.311688 5.293933 44 H 9.745315 8.179810 10.467791 9.021957 10.139105 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295785 3.306840 0.000000 34 H 9.899869 2.580933 1.778833 0.000000 35 H 8.215287 3.061753 4.278844 4.722918 0.000000 36 H 9.952635 2.503039 4.740266 4.524236 1.775893 37 H 9.054269 2.485513 4.903849 4.855916 1.774415 38 H 8.597635 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299989 4.507260 4.624587 3.483934 40 H 13.887846 4.520672 6.126479 4.665778 6.465091 41 H 12.858144 5.798298 6.571791 6.165766 5.526657 42 H 11.880068 4.722939 3.644495 2.545669 6.708017 43 H 6.628311 5.173742 4.587991 5.247685 5.931136 44 H 11.127792 6.856601 4.778549 5.183768 7.046710 45 H 4.583596 6.844425 5.935903 7.032755 6.641471 46 H 4.599187 5.558216 4.377788 5.886585 3.815857 47 H 2.672600 8.958692 7.704850 9.070993 8.136030 48 H 2.673289 8.038518 6.602116 8.237533 6.064611 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115731 4.659057 2.402309 0.000000 40 H 4.978531 6.192725 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738740 2.502602 4.302423 42 H 6.196416 7.013969 4.498290 5.230507 4.220465 43 H 6.849894 5.676922 6.556540 8.259588 9.368177 44 H 7.089119 8.242356 3.652965 4.475306 6.711776 45 H 7.968171 6.712062 7.407118 9.221829 11.202933 46 H 5.510539 4.979335 4.222144 5.847607 9.407387 47 H 9.698080 8.517413 8.749442 10.635283 13.285135 48 H 7.819013 7.243623 6.302761 7.904249 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422334 4.165623 9.274276 0.000000 45 H 11.588948 9.326877 2.285494 10.236659 0.000000 46 H 8.331788 7.907983 4.774915 7.380465 4.298010 47 H 13.104225 11.229848 4.720159 11.421554 2.460728 48 H 10.349791 10.106343 6.331256 8.969556 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569858285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026891281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1300 817. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000888 -0.000001399 -0.000001088 2 9 0.000000590 -0.000000843 0.000000739 3 9 -0.000000530 0.000000915 0.000001956 4 8 -0.000000425 0.000000619 0.000000421 5 7 0.000000215 -0.000000316 0.000001861 6 7 0.000000051 -0.000000195 -0.000001097 7 7 0.000000009 0.000000223 0.000002027 8 7 0.000000299 -0.000000322 0.000003218 9 7 -0.000000567 0.000000682 -0.000002459 10 6 -0.000000027 0.000000067 0.000000424 11 6 0.000000061 -0.000000158 -0.000000520 12 6 0.000000406 -0.000000543 0.000000917 13 6 -0.000000185 0.000000295 0.000000826 14 6 -0.000000354 0.000000477 -0.000001032 15 6 0.000000324 -0.000000494 -0.000000881 16 6 0.000000153 -0.000000162 0.000000925 17 6 -0.000000579 0.000000993 0.000001132 18 6 0.000000325 -0.000000640 -0.000001425 19 6 0.000000075 0.000000023 0.000001367 20 6 -0.000000712 0.000001213 0.000001460 21 6 0.000000523 -0.000000633 0.000002423 22 6 0.000000798 -0.000001335 -0.000001390 23 6 -0.000000422 0.000000706 0.000001620 24 6 0.000000218 -0.000000357 -0.000001629 25 6 -0.000000019 0.000000258 0.000002831 26 6 0.000000433 -0.000000767 -0.000002079 27 6 -0.000000277 0.000000328 -0.000001429 28 6 0.000000228 -0.000000487 -0.000002323 29 6 -0.000000414 0.000000594 -0.000001602 30 6 -0.000000200 0.000000194 -0.000002088 31 6 -0.000000474 0.000000447 -0.000002247 32 1 0.000000337 -0.000000535 -0.000000491 33 1 0.000000447 -0.000000621 0.000000689 34 1 0.000000711 -0.000001009 0.000000819 35 1 -0.000000618 0.000000847 -0.000001035 36 1 -0.000000508 0.000000725 -0.000000745 37 1 -0.000000271 0.000000296 -0.000001658 38 1 -0.000000401 0.000000685 0.000000995 39 1 -0.000000858 0.000001364 0.000000989 40 1 0.000000304 -0.000000360 0.000001440 41 1 -0.000001091 0.000001748 0.000001660 42 1 0.000000844 -0.000001065 0.000002314 43 1 0.000001107 -0.000001774 -0.000001680 44 1 -0.000000292 0.000000676 0.000003265 45 1 0.000000756 -0.000001297 -0.000002293 46 1 -0.000000480 0.000000632 -0.000001053 47 1 0.000000420 -0.000000817 -0.000002657 48 1 -0.000000816 0.000001119 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 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= 5.82D-11 DEPred=-3.88D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.77616230D-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= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 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-0.00000 -3.13094 D102 0.02389 -0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-1.015099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645125 2.625602 2 9 0 -3.560385 -0.997033 1.758461 3 9 0 -6.956534 -0.901358 -1.468953 4 8 0 -0.770052 0.266343 -1.211778 5 7 0 -2.127425 1.985369 0.758451 6 7 0 1.553467 -1.072885 0.258502 7 7 0 -1.847165 2.694292 -0.356557 8 7 0 -3.715145 3.485892 0.629602 9 7 0 8.604809 0.948071 -1.738069 10 6 0 -1.495740 -0.219738 -0.106950 11 6 0 -0.874989 -1.587781 0.300827 12 6 0 -1.371156 0.792303 1.060047 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802824 -2.540051 -0.894127 15 6 0 0.486437 -1.413592 0.912336 16 6 0 -3.933701 -0.792081 0.472927 17 6 0 -3.419117 -0.217995 -1.772635 18 6 0 2.652044 -0.969271 1.079840 19 6 0 -5.274919 -0.960555 0.168004 20 6 0 -4.754758 -0.376486 -2.130785 21 6 0 -3.248288 2.459366 1.322259 22 6 0 2.407037 -1.242420 2.403199 23 6 0 -5.662746 -0.745293 -1.148047 24 6 0 3.938459 -0.572861 0.494676 25 6 0 -2.827864 3.582712 -0.387806 26 6 0 5.135989 -0.650100 1.222209 27 6 0 3.975510 -0.100887 -0.826459 28 6 0 6.337637 -0.258582 0.653769 29 6 0 5.172020 0.291814 -1.406255 30 6 0 6.360803 0.216222 -0.666404 31 6 0 7.597646 0.619453 -1.257427 32 1 0 -1.535684 -2.012694 1.063684 33 1 0 -0.318990 1.059885 1.182471 34 1 0 -1.749384 0.384424 1.996086 35 1 0 -0.130766 -2.138337 -1.653806 36 1 0 -1.793452 -2.675381 -1.336234 37 1 0 -0.427946 -3.516434 -0.576272 38 1 0 -0.979133 1.217331 -1.286364 39 1 0 -2.686994 0.064218 -2.521121 40 1 0 -5.989052 -1.246866 0.931374 41 1 0 -5.092925 -0.218756 -3.149164 42 1 0 -3.672775 2.036705 2.221844 43 1 0 3.089897 -1.218566 3.241062 44 1 0 -2.894440 4.325755 -1.170332 45 1 0 5.135242 -1.030717 2.238693 46 1 0 3.048588 -0.045178 -1.387251 47 1 0 7.260728 -0.322538 1.220864 48 1 0 5.194295 0.658922 -2.427393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550892 4.266661 6.300971 0.000000 5 N 4.998577 3.456605 6.051018 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811635 7 N 5.874070 4.586317 6.346005 2.790432 1.350688 8 N 7.092959 4.625461 5.844528 4.736005 2.188384 9 N 9.346486 12.806292 15.673169 9.414338 11.067495 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594498 2.912427 6.360879 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952463 4.125684 6.394051 2.824505 4.996500 15 C 1.749860 4.155264 7.831395 2.985432 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615596 2.750761 3.595785 18 C 2.537308 6.249446 9.941113 4.299883 5.628189 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563871 21 C 5.881043 3.497766 5.730308 4.168015 1.341226 22 C 1.713114 6.007164 10.138360 5.043641 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616412 11.075406 5.078023 6.588555 25 C 7.018623 5.110491 6.190451 3.988962 2.087109 26 C 4.704941 8.719797 12.390908 6.453331 7.740669 27 C 4.966003 8.017144 10.980125 4.775320 6.641553 28 C 6.079132 9.986816 13.477911 7.367160 8.758056 29 C 6.285010 9.377177 12.187264 5.945308 7.799742 30 C 6.760639 10.285035 13.388224 7.151855 8.786929 31 C 8.185521 11.670915 14.634950 8.375269 10.025293 32 H 2.798284 2.369324 6.085634 3.310276 4.053126 33 H 3.249175 3.881922 7.411715 2.562341 2.075271 34 H 3.285812 2.290112 6.385463 3.356103 2.058563 35 H 4.398233 4.970757 6.939409 2.527165 5.177894 36 H 4.823029 3.939041 5.460969 3.117143 5.120726 37 H 3.893268 4.648713 7.089285 3.851014 5.910969 38 H 5.148861 4.564782 6.344407 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330216 3.841814 40 H 6.966791 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600403 4.761935 5.377900 42 H 5.774119 3.070980 5.747806 4.832157 2.128911 43 H 2.450278 6.817143 11.100254 6.077166 6.606740 44 H 7.961936 6.111741 6.626650 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961366 8.002139 46 H 4.890286 7.381061 10.042021 3.835341 5.959721 47 H 6.784024 10.855434 14.481046 8.411774 9.678723 48 H 7.108609 9.844185 12.288032 6.099612 8.094235 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976993 2.255768 0.000000 9 N 7.602104 10.686516 12.799518 0.000000 10 C 3.187331 2.945739 4.381776 10.297836 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560171 2.418867 3.596525 10.362123 1.549720 13 C 4.629040 3.311613 4.122955 11.725944 1.531752 14 C 3.005535 5.364511 6.864062 10.068903 2.546298 15 C 1.296971 4.891881 6.460509 8.860591 2.528489 16 C 5.498531 4.146863 4.286416 12.850326 2.570504 17 C 5.439020 3.599684 4.424607 12.080385 2.544383 18 C 1.375573 5.977275 7.784105 6.859463 4.378856 19 C 6.829910 5.038112 4.734645 14.139407 3.860907 20 C 6.781398 4.586029 4.859886 13.430812 3.839489 21 C 6.055182 2.199263 1.323437 12.334729 3.505947 22 C 2.314529 6.419672 7.936226 7.769217 4.751672 23 C 7.359309 5.197679 4.985591 14.379804 4.327128 24 C 2.448262 6.698681 8.664256 5.391958 5.478792 25 C 6.425602 1.323645 1.353426 11.809765 4.038819 26 C 3.733891 7.902019 9.787757 4.832195 6.777294 27 C 2.826343 6.475908 8.609952 4.833400 5.519637 28 C 4.869046 8.759635 10.727539 3.509554 7.870324 29 C 4.210433 7.492845 9.660670 3.510672 6.812408 30 C 5.062384 8.579486 10.672165 2.592225 7.888493 31 C 6.457101 9.711899 11.821869 1.163351 9.204211 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984714 2.715734 4.210112 9.390221 2.164436 34 H 4.006466 3.298482 3.917984 11.021386 2.202750 35 H 2.762020 5.289913 7.049374 9.265165 2.817257 36 H 4.038941 5.458575 6.746755 11.018835 2.762237 37 H 3.254809 6.374604 7.828945 10.142596 3.496949 38 H 3.747768 1.949214 4.037704 9.598359 1.929525 39 H 5.196231 3.508268 4.763613 11.353378 2.707017 40 H 7.574471 5.860607 5.259345 14.997481 4.724718 41 H 7.517729 5.178751 5.468250 13.819573 4.711136 42 H 6.390451 3.226984 2.153410 12.946240 3.905676 43 H 3.358200 7.254509 8.675266 7.739530 5.764973 44 H 7.139380 2.102542 2.149113 11.998492 4.873258 45 H 4.092927 8.328567 10.065698 5.636323 7.080230 46 H 2.449505 5.703983 7.892036 5.655194 4.724464 47 H 5.836265 9.723335 11.632864 3.489454 8.857166 48 H 4.844462 7.616643 9.834383 3.491473 7.135339 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485196 17 C 3.556423 3.638534 1.395847 3.606759 4.887931 18 C 3.664612 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736304 4.795440 2.440053 4.672057 6.148683 21 C 4.801591 2.524179 3.399572 5.990562 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065336 2.795507 5.186952 6.519529 24 C 4.923101 5.511381 6.978106 5.317742 3.577391 25 C 5.569734 3.464775 4.004745 6.468800 6.134983 26 C 6.153053 6.667065 8.284595 6.581816 4.722000 27 C 5.197015 5.739645 6.963628 5.365312 4.113421 28 C 7.342569 7.790693 9.377596 7.654232 5.969711 29 C 6.558455 7.010441 8.228382 6.631780 5.498997 30 C 7.519751 7.943280 9.356034 7.678962 6.297372 31 C 8.893008 9.264986 10.649479 8.982336 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615296 34 H 2.743732 1.088849 2.863493 4.219225 3.066965 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738429 3.884110 2.130352 3.602697 4.903388 40 H 5.164053 5.049725 3.426894 5.648162 6.477662 41 H 5.618510 5.708876 3.426470 5.373878 7.003763 42 H 4.965362 2.862824 3.707335 6.236392 5.560432 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419688 4.447501 4.797091 7.182648 6.979107 45 H 6.339442 6.858995 8.567869 6.881373 4.849454 46 H 4.541331 5.121013 6.101647 4.615294 3.704764 47 H 8.284757 8.705064 10.370767 8.626206 6.868523 48 H 7.023323 7.435400 8.466956 6.967766 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429732 4.095828 6.828487 4.139493 4.715403 22 C 6.643321 7.240932 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227316 9.083150 25 C 4.593751 4.088117 7.273508 5.190210 4.735625 26 C 9.101696 9.074450 2.508411 10.468751 10.447215 27 C 8.044984 7.455834 2.477827 9.343363 8.831466 28 C 10.286774 10.054020 3.777594 11.643891 11.437170 29 C 9.360572 8.614044 3.757830 10.638856 9.975594 30 C 10.406324 9.851859 4.267278 11.724806 11.227262 31 C 11.745574 11.060552 5.696125 13.047268 12.423225 32 H 2.754883 3.848762 4.315791 3.986367 4.821229 33 H 4.123029 4.469498 3.599312 5.447252 5.719865 34 H 2.911257 4.165834 4.695164 4.192881 5.161620 35 H 4.560451 3.809866 4.072292 5.582873 4.971209 36 H 3.376470 2.978587 5.339537 4.162208 3.832174 37 H 4.562153 4.610649 4.326325 5.529884 5.567502 38 H 3.982752 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335989 4.593895 7.095308 3.970982 5.093089 43 H 7.561441 8.276808 2.219177 8.915179 9.544865 44 H 5.474724 4.613427 7.991499 5.950033 5.147263 45 H 9.242327 9.483055 2.740984 10.614337 10.832011 46 H 7.264330 6.481480 2.664157 8.516895 7.845687 47 H 11.229209 11.091936 4.655977 12.595953 12.474308 48 H 9.686980 8.682658 4.627605 10.907027 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711885 8.830622 0.000000 24 C 7.844018 2.536932 9.742249 0.000000 25 C 2.088776 7.646946 5.229355 7.989410 0.000000 26 C 8.942868 3.031957 11.056214 1.403336 9.161430 27 C 7.959594 3.767479 9.665126 1.403399 7.749014 28 C 9.986194 4.413396 12.144654 2.424900 9.992338 29 C 9.112884 4.950853 10.887351 2.425464 8.710074 30 C 10.065839 5.213671 12.071547 2.799734 9.789917 31 C 11.299307 6.618850 13.330885 4.228608 10.873288 32 H 4.795747 4.234698 4.850846 5.688860 5.923269 33 H 3.249442 3.771207 6.102926 4.611376 3.889071 34 H 2.646911 4.481986 5.145506 5.960049 4.132204 35 H 6.301966 4.868511 5.727056 4.860584 6.450387 36 H 5.962362 5.803520 4.328059 6.373980 6.413521 37 H 6.875241 4.699523 5.950570 5.373736 7.496199 38 H 3.673776 5.579372 5.080084 5.528074 3.133726 39 H 4.563262 7.204539 3.375758 7.307361 4.117121 40 H 4.626092 8.524118 2.163803 9.959942 5.920994 41 H 5.528892 9.387547 2.146254 9.745196 5.216010 42 H 1.080780 6.910113 4.801631 8.229449 3.148696 43 H 7.575063 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478227 5.777503 8.570717 1.081153 45 H 9.127108 2.741348 11.320249 2.164144 9.570438 46 H 7.298276 4.026474 8.742695 2.147549 6.978049 47 H 10.871462 5.079608 13.145594 3.409910 10.937023 48 H 9.411625 5.892243 11.021973 3.410703 8.778581 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510303 8.385450 33 H 5.716855 4.881180 6.806509 6.119038 6.982102 34 H 7.005533 6.401305 8.222845 7.712998 8.537698 35 H 6.182639 4.658026 7.120296 5.838361 6.975628 36 H 7.659279 6.337887 8.712958 7.571457 8.677668 37 H 6.512126 5.578439 7.609187 6.822848 7.747772 38 H 6.868403 5.147592 7.712170 6.221546 7.433790 39 H 8.701830 6.876634 9.572256 7.940959 9.237192 40 H 11.144831 10.183110 12.369358 11.506588 12.538438 41 H 11.132190 9.361910 12.046644 10.424371 11.727796 42 H 9.263505 8.506334 10.389204 9.717929 10.598530 43 H 2.930088 4.310249 4.261863 5.311690 5.293934 44 H 9.745316 8.179830 10.467795 9.021979 10.139119 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295795 3.306840 0.000000 34 H 9.899877 2.580933 1.778833 0.000000 35 H 8.215283 3.061753 4.278845 4.722919 0.000000 36 H 9.952631 2.503039 4.740266 4.524235 1.775893 37 H 9.054262 2.485513 4.903850 4.855916 1.774415 38 H 8.597641 4.033055 2.560415 3.472968 3.480696 39 H 10.376851 4.299989 4.507260 4.624588 3.483932 40 H 13.887849 4.520673 6.126479 4.665779 6.465090 41 H 12.858143 5.798299 6.571791 6.165767 5.526654 42 H 11.880081 4.722936 3.644496 2.545669 6.708015 43 H 6.628312 5.173742 4.587990 5.247684 5.931137 44 H 11.127808 6.856601 4.778549 5.183768 7.046710 45 H 4.583595 6.844427 5.935897 7.032749 6.641477 46 H 4.599187 5.558214 4.377810 5.886601 3.815843 47 H 2.672600 8.958693 7.704849 9.070992 8.136033 48 H 2.673289 8.038517 6.602136 8.237548 6.064599 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115731 4.659056 2.402308 0.000000 40 H 4.978530 6.192724 6.007488 4.954014 0.000000 41 H 4.495358 6.265499 4.738739 2.502602 4.302423 42 H 6.196413 7.013966 4.498290 5.230506 4.220460 43 H 6.849894 5.676923 6.556538 8.259586 9.368178 44 H 7.089118 8.242355 3.652966 4.475306 6.711772 45 H 7.968176 6.712070 7.407114 9.221827 11.202933 46 H 5.510528 4.979317 4.222161 5.847609 9.407391 47 H 9.698082 8.517416 8.749440 10.635281 13.285136 48 H 7.819003 7.243607 6.302776 7.904250 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422332 4.165623 9.274275 0.000000 45 H 11.588947 9.326871 2.285491 10.236651 0.000000 46 H 8.331788 7.908004 4.774917 7.380493 4.298010 47 H 13.104223 11.229848 4.720159 11.421553 2.460728 48 H 10.349790 10.106365 6.331258 8.969587 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569040863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026073787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3053 1944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1300 817. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000851 -0.000001390 -0.000001126 2 9 0.000000592 -0.000000851 0.000000728 3 9 -0.000000557 0.000000910 0.000001954 4 8 -0.000000398 0.000000661 0.000000376 5 7 0.000000341 -0.000000389 0.000001730 6 7 0.000000086 -0.000000179 -0.000001022 7 7 -0.000000109 0.000000141 0.000002010 8 7 0.000000244 -0.000000247 0.000002949 9 7 -0.000000526 0.000000707 -0.000002478 10 6 -0.000000032 0.000000049 0.000000505 11 6 0.000000104 -0.000000104 -0.000000491 12 6 0.000000417 -0.000000515 0.000000886 13 6 -0.000000134 0.000000317 0.000000788 14 6 -0.000000362 0.000000448 -0.000001016 15 6 0.000000265 -0.000000529 -0.000000882 16 6 0.000000189 -0.000000178 0.000001056 17 6 -0.000000649 0.000000996 0.000001064 18 6 0.000000384 -0.000000631 -0.000001370 19 6 -0.000000036 0.000000022 0.000001304 20 6 -0.000000779 0.000001188 0.000001502 21 6 0.000000628 -0.000000612 0.000002497 22 6 0.000000848 -0.000001323 -0.000001492 23 6 -0.000000301 0.000000744 0.000001559 24 6 0.000000129 -0.000000373 -0.000001656 25 6 0.000000008 0.000000321 0.000003032 26 6 0.000000440 -0.000000776 -0.000002104 27 6 -0.000000292 0.000000336 -0.000001389 28 6 0.000000240 -0.000000487 -0.000002361 29 6 -0.000000413 0.000000596 -0.000001562 30 6 -0.000000150 0.000000200 -0.000002084 31 6 -0.000000556 0.000000418 -0.000002213 32 1 0.000000327 -0.000000532 -0.000000491 33 1 0.000000428 -0.000000615 0.000000691 34 1 0.000000693 -0.000001035 0.000000824 35 1 -0.000000607 0.000000855 -0.000001048 36 1 -0.000000519 0.000000722 -0.000000753 37 1 -0.000000271 0.000000295 -0.000001664 38 1 -0.000000383 0.000000687 0.000001013 39 1 -0.000000853 0.000001354 0.000000999 40 1 0.000000312 -0.000000361 0.000001462 41 1 -0.000001079 0.000001744 0.000001688 42 1 0.000000787 -0.000001091 0.000002399 43 1 0.000001113 -0.000001768 -0.000001692 44 1 -0.000000294 0.000000643 0.000003289 45 1 0.000000751 -0.000001321 -0.000002280 46 1 -0.000000465 0.000000645 -0.000001051 47 1 0.000000409 -0.000000829 -0.000002659 48 1 -0.000000826 0.000001137 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000025 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=-1.02D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.08071146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-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 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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=-5.365294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645138 2.625603 2 9 0 -3.560382 -0.997027 1.758466 3 9 0 -6.956540 -0.901354 -1.468939 4 8 0 -0.770052 0.266328 -1.211787 5 7 0 -2.127415 1.985369 0.758435 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847154 2.694284 -0.356577 8 7 0 -3.715123 3.485903 0.629585 9 7 0 8.604799 0.948103 -1.738058 10 6 0 -1.495739 -0.219745 -0.106954 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371150 0.792301 1.060038 13 6 0 -2.971509 -0.418700 -0.465824 14 6 0 -0.802829 -2.540064 -0.894120 15 6 0 0.486435 -1.413599 0.912338 16 6 0 -3.933701 -0.792079 0.472932 17 6 0 -3.419121 -0.218003 -1.772634 18 6 0 2.652041 -0.969277 1.079841 19 6 0 -5.274920 -0.960549 0.168013 20 6 0 -4.754763 -0.376492 -2.130779 21 6 0 -3.248271 2.459378 1.322247 22 6 0 2.407036 -1.242431 2.403199 23 6 0 -5.662750 -0.745291 -1.148037 24 6 0 3.938455 -0.572861 0.494678 25 6 0 -2.827845 3.582712 -0.387826 26 6 0 5.135990 -0.650128 1.222201 27 6 0 3.975500 -0.100852 -0.826445 28 6 0 6.337636 -0.258602 0.653763 29 6 0 5.172008 0.291858 -1.406238 30 6 0 6.360796 0.216238 -0.666397 31 6 0 7.597637 0.619477 -1.257417 32 1 0 -1.535687 -2.012695 1.063688 33 1 0 -0.318983 1.059880 1.182460 34 1 0 -1.749380 0.384428 1.996078 35 1 0 -0.130770 -2.138355 -1.653801 36 1 0 -1.793458 -2.675393 -1.336227 37 1 0 -0.427954 -3.516446 -0.576261 38 1 0 -0.979129 1.217317 -1.286376 39 1 0 -2.686999 0.064204 -2.521123 40 1 0 -5.989051 -1.246855 0.931387 41 1 0 -5.092933 -0.218764 -3.149158 42 1 0 -3.672758 2.036725 2.221836 43 1 0 3.089898 -1.218577 3.241062 44 1 0 -2.894419 4.325751 -1.170356 45 1 0 5.135247 -1.030775 2.238674 46 1 0 3.048574 -0.045122 -1.387229 47 1 0 7.260731 -0.322581 1.220850 48 1 0 5.194279 0.658993 -2.427365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550899 4.266662 6.300971 0.000000 5 N 4.998586 3.456609 6.051018 2.946067 0.000000 6 N 2.562269 5.329827 8.685255 3.058428 4.811625 7 N 5.874079 4.586320 6.346005 2.790430 1.350688 8 N 7.092968 4.625471 5.844536 4.736006 2.188384 9 N 9.346485 12.806281 15.673168 9.414331 11.067466 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395154 3.813846 12 C 3.594506 2.912428 6.360878 2.408143 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826810 14 C 3.952459 4.125684 6.394055 2.824504 4.996500 15 C 1.749860 4.155260 7.831395 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230562 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249440 9.941113 4.299884 5.628182 19 C 6.549094 2.338913 2.347543 4.868564 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563870 21 C 5.881051 3.497776 5.730314 4.168016 1.341226 22 C 1.713114 6.007161 10.138360 5.043646 5.803894 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616405 11.075405 5.078021 6.588541 25 C 7.018632 5.110498 6.190458 3.988963 2.087109 26 C 4.704941 8.719794 12.390909 6.453334 7.740670 27 C 4.966002 8.017132 10.980123 4.775309 6.641515 28 C 6.079131 9.986811 13.477912 7.367161 8.758050 29 C 6.285009 9.377165 12.187263 5.945297 7.799703 30 C 6.760638 10.285025 13.388224 7.151850 8.786905 31 C 8.185519 11.670905 14.634949 8.375263 10.025266 32 H 2.798283 2.369322 6.085633 3.310276 4.053127 33 H 3.249183 3.881921 7.411714 2.562343 2.075271 34 H 3.285820 2.290110 6.385459 3.356103 2.058563 35 H 4.398230 4.970758 6.939415 2.527164 5.177893 36 H 4.823025 3.939043 5.460975 3.117141 5.120727 37 H 3.893260 4.648712 7.089289 3.851014 5.910969 38 H 5.148867 4.564783 6.344410 0.976553 2.467735 39 H 6.424229 4.494874 4.502041 2.330215 3.841812 40 H 6.966789 2.577772 2.610933 5.841307 5.038792 41 H 8.342801 5.199921 2.600402 4.761935 5.377898 42 H 5.774127 3.070992 5.747813 4.832160 2.128912 43 H 2.450279 6.817139 11.100254 6.077172 6.606743 44 H 7.961944 6.111748 6.626658 4.581873 3.128245 45 H 4.438191 8.708943 12.648101 6.961373 8.002155 46 H 4.890285 7.381045 10.042018 3.835322 5.959667 47 H 6.784024 10.855431 14.481047 8.411778 9.678726 48 H 7.108608 9.844169 12.288029 6.099596 8.094183 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976983 2.255768 0.000000 9 N 7.602104 10.686485 12.799479 0.000000 10 C 3.187327 2.945738 4.381779 10.297827 0.000000 11 C 2.482803 4.439980 5.823811 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362103 1.549720 13 C 4.629038 3.311613 4.122961 11.725939 1.531752 14 C 3.005539 5.364510 6.864067 10.068913 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498528 4.146865 4.286425 12.850319 2.570504 17 C 5.439021 3.599682 4.424612 12.080383 2.544383 18 C 1.375573 5.977268 7.784096 6.859462 4.378854 19 C 6.829908 5.038113 4.734655 14.139402 3.860908 20 C 6.781399 4.586028 4.859893 13.430811 3.839489 21 C 6.055172 2.199263 1.323437 12.334694 3.505950 22 C 2.314530 6.419674 7.936226 7.769216 4.751675 23 C 7.359309 5.197679 4.985599 14.379801 4.327128 24 C 2.448262 6.698667 8.664238 5.391958 5.478788 25 C 6.425591 1.323645 1.353425 11.809727 4.038822 26 C 3.733889 7.902021 9.787756 4.832195 6.777294 27 C 2.826345 6.475867 8.609908 4.833400 5.519625 28 C 4.869045 8.759629 10.727529 3.509554 7.870322 29 C 4.210435 7.492802 9.660622 3.510671 6.812396 30 C 5.062384 8.579461 10.672134 2.592225 7.888486 31 C 6.457101 9.711870 11.821833 1.163351 9.204203 32 H 3.327824 4.926441 5.930681 10.929115 2.141651 33 H 2.984703 2.715735 4.210110 9.390197 2.164436 34 H 4.006459 3.298482 3.917984 11.021367 2.202750 35 H 2.762023 5.289911 7.049377 9.265176 2.817257 36 H 4.038944 5.458574 6.746761 11.018845 2.762237 37 H 3.254816 6.374603 7.828949 10.142613 3.496949 38 H 3.747762 1.949212 4.037705 9.598342 1.929526 39 H 5.196233 3.508265 4.763615 11.353378 2.707017 40 H 7.574468 5.860609 5.259356 14.997475 4.724718 41 H 7.517731 5.178749 5.468255 13.819575 4.711137 42 H 6.390443 3.226984 2.153410 12.946206 3.905680 43 H 3.358199 7.254513 8.675267 7.739526 5.764975 44 H 7.139370 2.102542 2.149113 11.998450 4.873260 45 H 4.092922 8.328584 10.065714 5.636323 7.080234 46 H 2.449510 5.703923 7.891976 5.655193 4.724446 47 H 5.836263 9.723338 11.632864 3.489455 8.857167 48 H 4.844465 7.616584 9.834318 3.491472 7.135323 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837531 4.485194 17 C 3.556424 3.638533 1.395847 3.606762 4.887933 18 C 3.664611 4.391994 5.858031 4.277853 2.217055 19 C 4.446396 4.371226 2.449705 4.860308 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801594 2.524179 3.399578 5.990566 5.395925 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186956 6.519529 24 C 4.923101 5.511370 6.978103 5.317746 3.577391 25 C 5.569736 3.464775 4.004750 6.468803 6.134982 26 C 6.153051 6.667066 8.284595 6.581812 4.721998 27 C 5.197018 5.739617 6.963620 5.365330 4.113422 28 C 7.342568 7.790689 9.377595 7.654231 5.969710 29 C 6.558457 7.010412 8.228374 6.631797 5.498998 30 C 7.519752 7.943262 9.356030 7.678971 6.297372 31 C 8.893008 9.264967 10.649473 8.982345 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863490 4.219225 3.066963 35 H 2.162769 4.182368 3.526797 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781912 3.728798 39 H 3.738431 3.884109 2.130352 3.602700 4.903391 40 H 5.164053 5.049725 3.426894 5.648165 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003765 42 H 4.965366 2.862825 3.707341 6.236399 5.560432 43 H 4.949912 5.357372 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797095 7.182650 6.979106 45 H 6.339438 6.859008 8.567872 6.881359 4.849451 46 H 4.541336 5.120972 6.101635 4.615323 3.704767 47 H 8.284755 8.705066 10.370768 8.626200 6.868521 48 H 7.023326 7.435362 8.466945 6.967791 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429741 4.095832 6.828478 4.139501 4.715407 22 C 6.643320 7.240935 1.373287 8.005496 8.520457 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875237 7.707175 1.467795 9.227312 9.083151 25 C 4.593758 4.088121 7.273500 5.190218 4.735631 26 C 9.101695 9.074452 2.508410 10.468750 10.447218 27 C 8.044975 7.455831 2.477827 9.343356 8.831464 28 C 10.286771 10.054022 3.777593 11.643889 11.437172 29 C 9.360563 8.614041 3.757829 10.638849 9.975593 30 C 10.406318 9.851858 4.267277 11.724802 11.227262 31 C 11.745568 11.060551 5.696124 13.047263 12.423225 32 H 2.754881 3.848762 4.315791 3.986366 4.821228 33 H 4.123028 4.469498 3.599304 5.447252 5.719865 34 H 2.911254 4.165831 4.695159 4.192877 5.161616 35 H 4.560454 3.809872 4.072294 5.582877 4.971216 36 H 3.376473 2.978590 5.339539 4.162212 3.832179 37 H 4.562154 4.610653 4.326328 5.529886 5.567506 38 H 3.982754 2.872307 4.854438 5.031121 4.184335 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335999 4.593900 7.095300 3.970991 5.093095 43 H 7.561440 8.276811 2.219177 8.915177 9.544867 44 H 5.474731 4.613431 7.991490 5.950041 5.147269 45 H 9.242328 9.483058 2.740983 10.614337 10.832013 46 H 7.264318 6.481474 2.664157 8.516886 7.845684 47 H 11.229208 11.091939 4.655976 12.595952 12.474311 48 H 9.686968 8.682652 4.627605 10.907018 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711891 8.830622 0.000000 24 C 7.844002 2.536932 9.742247 0.000000 25 C 2.088776 7.646947 5.229362 7.989394 0.000000 26 C 8.942867 3.031958 11.056214 1.403336 9.161430 27 C 7.959555 3.767477 9.665122 1.403399 7.748970 28 C 9.986185 4.413396 12.144654 2.424900 9.992329 29 C 9.112841 4.950851 10.887348 2.425464 8.710025 30 C 10.065811 5.213670 12.071545 2.799734 9.789887 31 C 11.299275 6.618848 13.330883 4.228608 10.873253 32 H 4.795752 4.234697 4.850845 5.688860 5.923272 33 H 3.249440 3.771209 6.102926 4.611362 3.889070 34 H 2.646911 4.481988 5.145502 5.960040 4.132204 35 H 6.301969 4.868510 5.727061 4.860589 6.450389 36 H 5.962369 5.803519 4.328064 6.373984 6.413525 37 H 6.875245 4.699521 5.950574 5.373744 7.496202 38 H 3.673776 5.579376 5.080086 5.528066 3.133726 39 H 4.563264 7.204543 3.375758 7.307363 4.117122 40 H 4.626101 8.524115 2.163803 9.959938 5.921002 41 H 5.528895 9.387550 2.146254 9.745198 5.216014 42 H 1.080780 6.910112 4.801638 8.229433 3.148696 43 H 7.575063 1.081149 9.802909 2.946120 8.440431 44 H 3.133947 8.478229 5.777510 8.570700 1.081153 45 H 9.127123 2.741350 11.320250 2.164144 9.570454 46 H 7.298222 4.026471 8.742690 2.147550 6.977986 47 H 10.871462 5.079609 13.145595 3.409910 10.937025 48 H 9.411568 5.892240 11.021968 3.410703 8.778515 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716856 4.881145 6.806504 6.119003 6.982081 34 H 7.005535 6.401280 8.222842 7.712973 8.537683 35 H 6.182634 4.658045 7.120295 5.838380 6.975637 36 H 7.659275 6.337903 8.712957 7.571473 8.677676 37 H 6.512120 5.578466 7.609186 6.822875 7.747786 38 H 6.868405 5.147567 7.712167 6.221522 7.433777 39 H 8.701833 6.876632 9.572259 7.940957 9.237193 40 H 11.144828 10.183102 12.369355 11.506580 12.538433 41 H 11.132193 9.361911 12.046647 10.424372 11.727798 42 H 9.263503 8.506297 10.389195 9.717889 10.598503 43 H 2.930090 4.310245 4.261863 5.311685 5.293931 44 H 9.745315 8.179784 10.467786 9.021928 10.139087 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295772 3.306840 0.000000 34 H 9.899860 2.580933 1.778833 0.000000 35 H 8.215293 3.061753 4.278843 4.722918 0.000000 36 H 9.952640 2.503040 4.740266 4.524235 1.775893 37 H 9.054278 2.485512 4.903848 4.855915 1.774415 38 H 8.597626 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299989 4.507260 4.624585 3.483937 40 H 13.887842 4.520671 6.126478 4.665775 6.465093 41 H 12.858146 5.798299 6.571791 6.165764 5.526661 42 H 11.880050 4.722942 3.644494 2.545670 6.708020 43 H 6.628308 5.173742 4.587993 5.247687 5.931136 44 H 11.127771 6.856603 4.778548 5.183767 7.046711 45 H 4.583596 6.844422 5.935912 7.032762 6.641463 46 H 4.599186 5.558219 4.377759 5.886566 3.815877 47 H 2.672600 8.958691 7.704851 9.070994 8.136027 48 H 2.673289 8.038521 6.602091 8.237514 6.064627 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115732 4.659059 2.402310 0.000000 40 H 4.978534 6.192726 6.007490 4.954014 0.000000 41 H 4.495363 6.265504 4.738742 2.502602 4.302423 42 H 6.196422 7.013973 4.498291 5.230509 4.220470 43 H 6.849893 5.676921 6.556542 8.259591 9.368175 44 H 7.089122 8.242357 3.652966 4.475308 6.711781 45 H 7.968163 6.712050 7.407124 9.221832 11.202932 46 H 5.510554 4.979359 4.222122 5.847604 9.407381 47 H 9.698077 8.517409 8.749443 10.635286 13.285134 48 H 7.819026 7.243644 6.302741 7.904246 11.831329 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430400 7.574254 0.000000 44 H 5.422337 4.165623 9.274277 0.000000 45 H 11.588950 9.326885 2.285499 10.236668 0.000000 46 H 8.331788 7.907955 4.774912 7.380429 4.298010 47 H 13.104227 11.229847 4.720160 11.421555 2.460728 48 H 10.349791 10.106313 6.331252 8.969516 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570787972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027821103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2057. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3347 2943. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000925 -0.000001435 -0.000001050 2 9 0.000000600 -0.000000841 0.000000738 3 9 -0.000000462 0.000000922 0.000001969 4 8 -0.000000408 0.000000608 0.000000518 5 7 0.000000326 -0.000000393 0.000001959 6 7 0.000000069 -0.000000204 -0.000001149 7 7 0.000000102 0.000000383 0.000002184 8 7 0.000000549 -0.000000205 0.000003398 9 7 -0.000000546 0.000000699 -0.000002462 10 6 -0.000000040 0.000000111 0.000000290 11 6 0.000000031 -0.000000218 -0.000000480 12 6 0.000000343 -0.000000561 0.000000936 13 6 -0.000000212 0.000000259 0.000000926 14 6 -0.000000353 0.000000507 -0.000001030 15 6 0.000000314 -0.000000450 -0.000000889 16 6 0.000000128 -0.000000146 0.000000823 17 6 -0.000000543 0.000000977 0.000001157 18 6 0.000000322 -0.000000667 -0.000001414 19 6 0.000000186 0.000000020 0.000001439 20 6 -0.000000666 0.000001240 0.000001421 21 6 0.000000304 -0.000000628 0.000002244 22 6 0.000000766 -0.000001297 -0.000001422 23 6 -0.000000577 0.000000673 0.000001625 24 6 0.000000179 -0.000000356 -0.000001618 25 6 -0.000000307 0.000000124 0.000002593 26 6 0.000000458 -0.000000767 -0.000002045 27 6 -0.000000240 0.000000328 -0.000001478 28 6 0.000000263 -0.000000469 -0.000002372 29 6 -0.000000426 0.000000601 -0.000001609 30 6 -0.000000193 0.000000192 -0.000002067 31 6 -0.000000513 0.000000415 -0.000002229 32 1 0.000000343 -0.000000531 -0.000000514 33 1 0.000000474 -0.000000636 0.000000679 34 1 0.000000743 -0.000000979 0.000000843 35 1 -0.000000613 0.000000844 -0.000001048 36 1 -0.000000505 0.000000730 -0.000000742 37 1 -0.000000272 0.000000298 -0.000001652 38 1 -0.000000434 0.000000658 0.000000972 39 1 -0.000000870 0.000001374 0.000000963 40 1 0.000000283 -0.000000357 0.000001419 41 1 -0.000001093 0.000001749 0.000001648 42 1 0.000000892 -0.000001092 0.000002303 43 1 0.000001085 -0.000001787 -0.000001660 44 1 -0.000000270 0.000000674 0.000003281 45 1 0.000000761 -0.000001280 -0.000002292 46 1 -0.000000489 0.000000622 -0.000001044 47 1 0.000000403 -0.000000814 -0.000002650 48 1 -0.000000818 0.000001106 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000037 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= 8.19D-12 DEPred=-5.37D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.53502016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.017759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645122 2.625602 2 9 0 -3.560386 -0.997034 1.758460 3 9 0 -6.956533 -0.901359 -1.468957 4 8 0 -0.770052 0.266348 -1.211775 5 7 0 -2.127428 1.985369 0.758456 6 7 0 1.553468 -1.072884 0.258502 7 7 0 -1.847168 2.694295 -0.356550 8 7 0 -3.715151 3.485888 0.629607 9 7 0 8.604812 0.948062 -1.738072 10 6 0 -1.495740 -0.219736 -0.106949 11 6 0 -0.874989 -1.587780 0.300826 12 6 0 -1.371157 0.792303 1.060050 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802823 -2.540047 -0.894130 15 6 0 0.486437 -1.413591 0.912336 16 6 0 -3.933701 -0.792081 0.472925 17 6 0 -3.419115 -0.217992 -1.772635 18 6 0 2.652044 -0.969270 1.079839 19 6 0 -5.274919 -0.960556 0.168001 20 6 0 -4.754756 -0.376485 -2.130786 21 6 0 -3.248293 2.459362 1.322263 22 6 0 2.407036 -1.242417 2.403199 23 6 0 -5.662745 -0.745293 -1.148049 24 6 0 3.938460 -0.572861 0.494675 25 6 0 -2.827869 3.582712 -0.387800 26 6 0 5.135989 -0.650091 1.222212 27 6 0 3.975513 -0.100899 -0.826464 28 6 0 6.337637 -0.258574 0.653771 29 6 0 5.172023 0.291800 -1.406261 30 6 0 6.360805 0.216217 -0.666406 31 6 0 7.597648 0.619446 -1.257429 32 1 0 -1.535683 -2.012694 1.063682 33 1 0 -0.318992 1.059886 1.182474 34 1 0 -1.749385 0.384422 1.996089 35 1 0 -0.130765 -2.138331 -1.653808 36 1 0 -1.793451 -2.675377 -1.336237 37 1 0 -0.427944 -3.516431 -0.576276 38 1 0 -0.979135 1.217335 -1.286361 39 1 0 -2.686993 0.064221 -2.521121 40 1 0 -5.989052 -1.246868 0.931371 41 1 0 -5.092923 -0.218753 -3.149165 42 1 0 -3.672780 2.036698 2.221847 43 1 0 3.089896 -1.218563 3.241063 44 1 0 -2.894446 4.325755 -1.170325 45 1 0 5.135241 -1.030697 2.238700 46 1 0 3.048592 -0.045197 -1.387259 47 1 0 7.260726 -0.322524 1.220869 48 1 0 5.194300 0.658898 -2.427401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550890 4.266661 6.300971 0.000000 5 N 4.998575 3.456603 6.051018 2.946067 0.000000 6 N 2.562269 5.329834 8.685254 3.058431 4.811638 7 N 5.874067 4.586316 6.346006 2.790433 1.350688 8 N 7.092957 4.625457 5.844524 4.736005 2.188384 9 N 9.346486 12.806294 15.673169 9.414339 11.067503 10 C 3.817422 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594495 2.912426 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423248 2.826810 14 C 3.952464 4.125685 6.394049 2.824505 4.996500 15 C 1.749860 4.155265 7.831394 2.985432 4.290559 16 C 5.230960 1.354241 3.594490 3.737267 3.325415 17 C 6.230558 3.618770 3.615596 2.750761 3.595786 18 C 2.537308 6.249447 9.941113 4.299882 5.628191 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563872 21 C 5.881040 3.497762 5.730305 4.168014 1.341226 22 C 1.713114 6.007165 10.138359 5.043639 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976588 7.616414 11.075406 5.078023 6.588559 25 C 7.018621 5.110487 6.190448 3.988962 2.087109 26 C 4.704941 8.719797 12.390908 6.453330 7.740668 27 C 4.966003 8.017148 10.980125 4.775324 6.641564 28 C 6.079132 9.986817 13.477911 7.367160 8.758057 29 C 6.285011 9.377181 12.187265 5.945311 7.799754 30 C 6.760639 10.285037 13.388224 7.151857 8.786935 31 C 8.185521 11.670917 14.634950 8.375271 10.025300 32 H 2.798285 2.369326 6.085633 3.310276 4.053126 33 H 3.249172 3.881922 7.411715 2.562340 2.075271 34 H 3.285808 2.290112 6.385465 3.356103 2.058563 35 H 4.398234 4.970758 6.939407 2.527165 5.177894 36 H 4.823030 3.939041 5.460968 3.117143 5.120726 37 H 3.893270 4.648714 7.089283 3.851014 5.910969 38 H 5.148859 4.564781 6.344407 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330216 3.841815 40 H 6.966791 2.577773 2.610933 5.841306 5.038789 41 H 8.342798 5.199921 2.600403 4.761935 5.377901 42 H 5.774116 3.070975 5.747803 4.832156 2.128911 43 H 2.450278 6.817143 11.100254 6.077164 6.606738 44 H 7.961933 6.111738 6.626648 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961363 8.002133 46 H 4.890287 7.381065 10.042022 3.835348 5.959737 47 H 6.784024 10.855434 14.481045 8.411773 9.678721 48 H 7.108610 9.844189 12.288033 6.099617 8.094251 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602104 10.686525 12.799529 0.000000 10 C 3.187332 2.945739 4.381775 10.297838 0.000000 11 C 2.482803 4.439982 5.823807 10.022685 1.556649 12 C 3.560173 2.418867 3.596525 10.362128 1.549720 13 C 4.629040 3.311613 4.122953 11.725946 1.531752 14 C 3.005534 5.364512 6.864061 10.068900 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498532 4.146862 4.286413 12.850328 2.570504 17 C 5.439020 3.599685 4.424606 12.080385 2.544383 18 C 1.375573 5.977276 7.784107 6.859463 4.378856 19 C 6.829910 5.038112 4.734641 14.139408 3.860907 20 C 6.781398 4.586030 4.859884 13.430812 3.839489 21 C 6.055184 2.199263 1.323437 12.334738 3.505946 22 C 2.314529 6.419670 7.936225 7.769218 4.751672 23 C 7.359309 5.197679 4.985587 14.379804 4.327128 24 C 2.448262 6.698685 8.664260 5.391958 5.478793 25 C 6.425605 1.323645 1.353426 11.809776 4.038818 26 C 3.733892 7.902018 9.787757 4.832195 6.777293 27 C 2.826342 6.475920 8.609965 4.833400 5.519641 28 C 4.869046 8.759635 10.727541 3.509554 7.870324 29 C 4.210433 7.492858 9.660684 3.510672 6.812411 30 C 5.062384 8.579493 10.672174 2.592225 7.888495 31 C 6.457100 9.711906 11.821879 1.163351 9.204213 32 H 3.327824 4.926441 5.930675 10.929114 2.141651 33 H 2.984718 2.715734 4.210112 9.390227 2.164436 34 H 4.006468 3.298482 3.917984 11.021390 2.202751 35 H 2.762018 5.289914 7.049373 9.265162 2.817257 36 H 4.038940 5.458576 6.746752 11.018832 2.762237 37 H 3.254807 6.374605 7.828943 10.142591 3.496949 38 H 3.747770 1.949215 4.037704 9.598363 1.929525 39 H 5.196231 3.508270 4.763612 11.353378 2.707017 40 H 7.574472 5.860606 5.259341 14.997483 4.724718 41 H 7.517729 5.178752 5.468249 13.819572 4.711136 42 H 6.390453 3.226984 2.153410 12.946248 3.905674 43 H 3.358200 7.254507 8.675265 7.739531 5.764972 44 H 7.139383 2.102542 2.149113 11.998503 4.873258 45 H 4.092928 8.328560 10.065692 5.636322 7.080228 46 H 2.449503 5.704002 7.892055 5.655193 4.724469 47 H 5.836265 9.723332 11.632862 3.489454 8.857165 48 H 4.844461 7.616661 9.834403 3.491473 7.135344 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485196 17 C 3.556422 3.638535 1.395847 3.606757 4.887931 18 C 3.664612 4.392002 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736303 4.795440 2.440053 4.672055 6.148682 21 C 4.801590 2.524179 3.399569 5.990560 5.395925 22 C 3.912919 4.496540 6.151304 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511384 6.978106 5.317740 3.577391 25 C 5.569733 3.464775 4.004743 6.468799 6.134983 26 C 6.153053 6.667064 8.284595 6.581818 4.722000 27 C 5.197015 5.739654 6.963630 5.365307 4.113421 28 C 7.342569 7.790694 9.377596 7.654233 5.969711 29 C 6.558454 7.010449 8.228385 6.631774 5.498997 30 C 7.519751 7.943284 9.356036 7.678960 6.297372 31 C 8.893007 9.264991 10.649480 8.982332 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088849 2.863494 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728799 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164054 5.049726 3.426894 5.648162 6.477663 41 H 5.618509 5.708877 3.426470 5.373876 7.003762 42 H 4.965360 2.862824 3.707332 6.236390 5.560432 43 H 4.949912 5.357368 7.149924 5.830900 3.498429 44 H 6.419688 4.447501 4.797089 7.182647 6.979107 45 H 6.339444 6.858991 8.567868 6.881378 4.849456 46 H 4.541330 5.121026 6.101650 4.615284 3.704763 47 H 8.284758 8.705062 10.370766 8.626208 6.868523 48 H 7.023322 7.435411 8.466959 6.967758 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429729 4.095827 6.828489 4.139489 4.715401 22 C 6.643321 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875243 7.707174 1.467795 9.227316 9.083150 25 C 4.593748 4.088116 7.273511 5.190207 4.735623 26 C 9.101696 9.074449 2.508411 10.468751 10.447215 27 C 8.044987 7.455835 2.477827 9.343365 8.831466 28 C 10.286774 10.054020 3.777594 11.643891 11.437169 29 C 9.360575 8.614046 3.757830 10.638858 9.975595 30 C 10.406325 9.851859 4.267278 11.724807 11.227262 31 C 11.745576 11.060552 5.696125 13.047269 12.423225 32 H 2.754883 3.848762 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599314 5.447252 5.719865 34 H 2.911259 4.165835 4.695165 4.192883 5.161622 35 H 4.560451 3.809865 4.072292 5.582873 4.971208 36 H 3.376469 2.978585 5.339537 4.162207 3.832172 37 H 4.562153 4.610648 4.326324 5.529883 5.567501 38 H 3.982751 2.872305 4.854442 5.031118 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335985 4.593893 7.095310 3.970977 5.093087 43 H 7.561441 8.276807 2.219177 8.915179 9.544864 44 H 5.474721 4.613426 7.991501 5.950030 5.147262 45 H 9.242327 9.483053 2.740984 10.614336 10.832010 46 H 7.264333 6.481482 2.664157 8.516898 7.845688 47 H 11.229208 11.091935 4.655977 12.595953 12.474307 48 H 9.686983 8.682660 4.627605 10.907029 10.007183 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711882 8.830621 0.000000 24 C 7.844023 2.536932 9.742249 0.000000 25 C 2.088776 7.646946 5.229352 7.989415 0.000000 26 C 8.942868 3.031957 11.056214 1.403336 9.161430 27 C 7.959606 3.767480 9.665127 1.403399 7.749027 28 C 9.986196 4.413396 12.144654 2.424900 9.992340 29 C 9.112897 4.950854 10.887353 2.425464 8.710088 30 C 10.065846 5.213672 12.071547 2.799734 9.789926 31 C 11.299316 6.618850 13.330885 4.228608 10.873298 32 H 4.795746 4.234698 4.850846 5.688860 5.923268 33 H 3.249443 3.771206 6.102927 4.611379 3.889071 34 H 2.646912 4.481984 5.145508 5.960051 4.132204 35 H 6.301965 4.868512 5.727055 4.860583 6.450386 36 H 5.962359 5.803520 4.328057 6.373979 6.413519 37 H 6.875239 4.699524 5.950569 5.373735 7.496198 38 H 3.673776 5.579371 5.080084 5.528076 3.133726 39 H 4.563261 7.204538 3.375758 7.307361 4.117120 40 H 4.626088 8.524118 2.163803 9.959943 5.920990 41 H 5.528891 9.387546 2.146254 9.745195 5.216008 42 H 1.080780 6.910112 4.801628 8.229453 3.148696 43 H 7.575062 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478227 5.777500 8.570721 1.081153 45 H 9.127103 2.741347 11.320248 2.164144 9.570432 46 H 7.298293 4.026474 8.742697 2.147549 6.978068 47 H 10.871461 5.079608 13.145594 3.409910 10.937022 48 H 9.411643 5.892243 11.021975 3.410703 8.778602 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716853 4.881190 6.806509 6.119048 6.982107 34 H 7.005531 6.401312 8.222845 7.713005 8.537702 35 H 6.182641 4.658019 7.120297 5.838354 6.975625 36 H 7.659281 6.337882 8.712959 7.571451 8.677666 37 H 6.512129 5.578430 7.609188 6.822839 7.747768 38 H 6.868403 5.147599 7.712170 6.221554 7.433794 39 H 8.701829 6.876635 9.572255 7.940960 9.237192 40 H 11.144831 10.183112 12.369359 11.506590 12.538440 41 H 11.132189 9.361910 12.046643 10.424371 11.727795 42 H 9.263505 8.506345 10.389205 9.717941 10.598537 43 H 2.930088 4.310251 4.261863 5.311691 5.293935 44 H 9.745315 8.179844 10.467796 9.021994 10.139128 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295800 3.306841 0.000000 34 H 9.899880 2.580933 1.778833 0.000000 35 H 8.215279 3.061753 4.278845 4.722919 0.000000 36 H 9.952628 2.503039 4.740266 4.524236 1.775893 37 H 9.054257 2.485512 4.903850 4.855916 1.774415 38 H 8.597645 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299989 4.507260 4.624589 3.483930 40 H 13.887850 4.520674 6.126479 4.665781 6.465090 41 H 12.858143 5.798298 6.571791 6.165769 5.526652 42 H 11.880089 4.722934 3.644497 2.545669 6.708013 43 H 6.628313 5.173743 4.587988 5.247681 5.931138 44 H 11.127819 6.856600 4.778549 5.183768 7.046709 45 H 4.583595 6.844429 5.935891 7.032744 6.641482 46 H 4.599187 5.558213 4.377825 5.886611 3.815831 47 H 2.672599 8.958694 7.704846 9.070989 8.136035 48 H 2.673289 8.038516 6.602149 8.237557 6.064590 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115729 4.659055 2.402308 0.000000 40 H 4.978529 6.192724 6.007487 4.954014 0.000000 41 H 4.495356 6.265497 4.738739 2.502601 4.302423 42 H 6.196409 7.013964 4.498289 5.230505 4.220456 43 H 6.849895 5.676925 6.556537 8.259585 9.368179 44 H 7.089117 8.242354 3.652966 4.475306 6.711769 45 H 7.968181 6.712078 7.407111 9.221826 11.202933 46 H 5.510520 4.979303 4.222174 5.847610 9.407394 47 H 9.698084 8.517420 8.749439 10.635280 13.285136 48 H 7.818996 7.243595 6.302786 7.904252 11.831342 41 42 43 44 45 41 H 0.000000 42 H 5.995968 0.000000 43 H 10.430396 7.574254 0.000000 44 H 5.422331 4.165623 9.274274 0.000000 45 H 11.588946 9.326866 2.285489 10.236645 0.000000 46 H 8.331788 7.908019 4.774919 7.380514 4.298010 47 H 13.104222 11.229846 4.720158 11.421551 2.460727 48 H 10.349791 10.106381 6.331260 8.969609 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569155427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026188254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2265 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000821 -0.000001349 -0.000001156 2 9 0.000000586 -0.000000855 0.000000722 3 9 -0.000000597 0.000000904 0.000001945 4 8 -0.000000385 0.000000667 0.000000309 5 7 0.000000294 -0.000000328 0.000001611 6 7 0.000000075 -0.000000158 -0.000000982 7 7 -0.000000223 -0.000000015 0.000001863 8 7 0.000000023 -0.000000354 0.000002737 9 7 -0.000000567 0.000000690 -0.000002464 10 6 -0.000000025 0.000000033 0.000000608 11 6 0.000000144 -0.000000065 -0.000000522 12 6 0.000000470 -0.000000507 0.000000870 13 6 -0.000000093 0.000000351 0.000000717 14 6 -0.000000368 0.000000420 -0.000001006 15 6 0.000000267 -0.000000570 -0.000000862 16 6 0.000000186 -0.000000202 0.000001184 17 6 -0.000000688 0.000001007 0.000001002 18 6 0.000000405 -0.000000607 -0.000001369 19 6 -0.000000135 0.000000024 0.000001226 20 6 -0.000000833 0.000001166 0.000001535 21 6 0.000000803 -0.000000597 0.000002675 22 6 0.000000863 -0.000001365 -0.000001490 23 6 -0.000000164 0.000000775 0.000001564 24 6 0.000000142 -0.000000374 -0.000001661 25 6 0.000000274 0.000000458 0.000003285 26 6 0.000000424 -0.000000777 -0.000002130 27 6 -0.000000314 0.000000338 -0.000001354 28 6 0.000000188 -0.000000515 -0.000002308 29 6 -0.000000439 0.000000590 -0.000001562 30 6 -0.000000167 0.000000197 -0.000002092 31 6 -0.000000447 0.000000468 -0.000002264 32 1 0.000000317 -0.000000533 -0.000000468 33 1 0.000000407 -0.000000603 0.000000696 34 1 0.000000664 -0.000001059 0.000000817 35 1 -0.000000607 0.000000861 -0.000001045 36 1 -0.000000527 0.000000716 -0.000000761 37 1 -0.000000271 0.000000296 -0.000001673 38 1 -0.000000372 0.000000711 0.000001033 39 1 -0.000000848 0.000001348 0.000001016 40 1 0.000000332 -0.000000362 0.000001478 41 1 -0.000001069 0.000001743 0.000001703 42 1 0.000000743 -0.000001081 0.000002427 43 1 0.000001130 -0.000001762 -0.000001701 44 1 -0.000000315 0.000000644 0.000003275 45 1 0.000000750 -0.000001333 -0.000002277 46 1 -0.000000455 0.000000654 -0.000001062 47 1 0.000000429 -0.000000836 -0.000002649 48 1 -0.000000828 0.000001149 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000048 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -9.05D-11 DEPred=-1.02D-11 R= 8.89D+00 Trust test= 8.89D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.48282720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 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2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.788661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645143 2.625603 2 9 0 -3.560380 -0.997025 1.758468 3 9 0 -6.956542 -0.901352 -1.468933 4 8 0 -0.770053 0.266322 -1.211790 5 7 0 -2.127410 1.985369 0.758429 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847149 2.694280 -0.356586 8 7 0 -3.715114 3.485908 0.629578 9 7 0 8.604795 0.948117 -1.738053 10 6 0 -1.495739 -0.219749 -0.106956 11 6 0 -0.874993 -1.587791 0.300830 12 6 0 -1.371147 0.792300 1.060033 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802831 -2.540069 -0.894117 15 6 0 0.486434 -1.413602 0.912339 16 6 0 -3.933701 -0.792078 0.472934 17 6 0 -3.419123 -0.218007 -1.772633 18 6 0 2.652040 -0.969279 1.079841 19 6 0 -5.274921 -0.960547 0.168017 20 6 0 -4.754766 -0.376494 -2.130777 21 6 0 -3.248263 2.459384 1.322242 22 6 0 2.407036 -1.242435 2.403199 23 6 0 -5.662752 -0.745291 -1.148033 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827837 3.582713 -0.387834 26 6 0 5.135990 -0.650140 1.222197 27 6 0 3.975495 -0.100837 -0.826439 28 6 0 6.337636 -0.258610 0.653760 29 6 0 5.172004 0.291877 -1.406231 30 6 0 6.360793 0.216245 -0.666394 31 6 0 7.597633 0.619488 -1.257413 32 1 0 -1.535688 -2.012696 1.063690 33 1 0 -0.318980 1.059877 1.182455 34 1 0 -1.749379 0.384430 1.996075 35 1 0 -0.130771 -2.138362 -1.653799 36 1 0 -1.793460 -2.675399 -1.336224 37 1 0 -0.427957 -3.516452 -0.576256 38 1 0 -0.979127 1.217310 -1.286381 39 1 0 -2.687002 0.064198 -2.521124 40 1 0 -5.989051 -1.246850 0.931393 41 1 0 -5.092937 -0.218768 -3.149155 42 1 0 -3.672750 2.036734 2.221833 43 1 0 3.089898 -1.218582 3.241061 44 1 0 -2.894410 4.325749 -1.170366 45 1 0 5.135249 -1.030799 2.238665 46 1 0 3.048569 -0.045098 -1.387220 47 1 0 7.260732 -0.322599 1.220844 48 1 0 5.194272 0.659023 -2.427354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550902 4.266662 6.300971 0.000000 5 N 4.998590 3.456611 6.051018 2.946066 0.000000 6 N 2.562269 5.329825 8.685255 3.058427 4.811621 7 N 5.874082 4.586322 6.346005 2.790429 1.350688 8 N 7.092971 4.625476 5.844541 4.736007 2.188384 9 N 9.346484 12.806276 15.673167 9.414328 11.067454 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370911 2.395155 3.813846 12 C 3.594510 2.912428 6.360878 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952457 4.125684 6.394057 2.824504 4.996500 15 C 1.749860 4.155259 7.831395 2.985436 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249438 9.941113 4.299884 5.628179 19 C 6.549094 2.338913 2.347543 4.868564 4.351303 20 C 7.389892 4.115561 2.358248 4.139527 4.563870 21 C 5.881054 3.497781 5.730317 4.168017 1.341225 22 C 1.713114 6.007159 10.138360 5.043649 5.803895 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616402 11.075405 5.078020 6.588535 25 C 7.018635 5.110502 6.190462 3.988963 2.087109 26 C 4.704941 8.719792 12.390909 6.453336 7.740670 27 C 4.966001 8.017127 10.980122 4.775304 6.641500 28 C 6.079131 9.986809 13.477912 7.367162 8.758048 29 C 6.285009 9.377159 12.187262 5.945292 7.799687 30 C 6.760637 10.285021 13.388223 7.151848 8.786895 31 C 8.185519 11.670901 14.634949 8.375260 10.025254 32 H 2.798282 2.369321 6.085633 3.310277 4.053128 33 H 3.249187 3.881921 7.411714 2.562344 2.075271 34 H 3.285824 2.290109 6.385457 3.356103 2.058563 35 H 4.398228 4.970758 6.939418 2.527164 5.177892 36 H 4.823024 3.939043 5.460978 3.117140 5.120727 37 H 3.893257 4.648711 7.089291 3.851014 5.910969 38 H 5.148870 4.564784 6.344411 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841810 40 H 6.966788 2.577772 2.610933 5.841307 5.038793 41 H 8.342803 5.199921 2.600402 4.761935 5.377897 42 H 5.774131 3.070999 5.747816 4.832161 2.128912 43 H 2.450279 6.817138 11.100254 6.077174 6.606744 44 H 7.961948 6.111752 6.626662 4.581873 3.128245 45 H 4.438191 8.708943 12.648101 6.961376 8.002161 46 H 4.890284 7.381038 10.042016 3.835313 5.959644 47 H 6.784024 10.855430 14.481047 8.411780 9.678727 48 H 7.108607 9.844163 12.288028 6.099589 8.094160 6 7 8 9 10 6 N 0.000000 7 N 5.112149 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602104 10.686471 12.799461 0.000000 10 C 3.187325 2.945737 4.381781 10.297824 0.000000 11 C 2.482803 4.439979 5.823812 10.022686 1.556649 12 C 3.560158 2.418867 3.596525 10.362094 1.549719 13 C 4.629037 3.311613 4.122965 11.725936 1.531752 14 C 3.005541 5.364509 6.864069 10.068917 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498527 4.146865 4.286430 12.850315 2.570504 17 C 5.439021 3.599681 4.424615 12.080382 2.544383 18 C 1.375573 5.977265 7.784092 6.859462 4.378853 19 C 6.829907 5.038114 4.734660 14.139399 3.860908 20 C 6.781400 4.586027 4.859896 13.430811 3.839489 21 C 6.055168 2.199263 1.323437 12.334679 3.505951 22 C 2.314530 6.419676 7.936226 7.769215 4.751676 23 C 7.359309 5.197678 4.985603 14.379800 4.327128 24 C 2.448262 6.698661 8.664231 5.391957 5.478786 25 C 6.425587 1.323645 1.353425 11.809710 4.038823 26 C 3.733889 7.902021 9.787755 4.832195 6.777294 27 C 2.826346 6.475850 8.609890 4.833400 5.519620 28 C 4.869044 8.759627 10.727525 3.509554 7.870322 29 C 4.210436 7.492784 9.660601 3.510671 6.812391 30 C 5.062384 8.579450 10.672120 2.592225 7.888483 31 C 6.457101 9.711857 11.821817 1.163351 9.204200 32 H 3.327824 4.926441 5.930683 10.929116 2.141651 33 H 2.984697 2.715735 4.210110 9.390187 2.164436 34 H 4.006456 3.298482 3.917984 11.021359 2.202749 35 H 2.762025 5.289910 7.049379 9.265180 2.817257 36 H 4.038946 5.458573 6.746765 11.018849 2.762237 37 H 3.254819 6.374602 7.828951 10.142620 3.496949 38 H 3.747759 1.949210 4.037705 9.598335 1.929526 39 H 5.196233 3.508263 4.763616 11.353377 2.707017 40 H 7.574467 5.860610 5.259362 14.997472 4.724718 41 H 7.517732 5.178748 5.468258 13.819576 4.711137 42 H 6.390439 3.226984 2.153410 12.946192 3.905682 43 H 3.358199 7.254515 8.675267 7.739525 5.764977 44 H 7.139365 2.102542 2.149113 11.998432 4.873261 45 H 4.092921 8.328591 10.065721 5.636324 7.080236 46 H 2.449512 5.703898 7.891951 5.655193 4.724438 47 H 5.836262 9.723340 11.632863 3.489455 8.857167 48 H 4.844466 7.616559 9.834291 3.491472 7.135316 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837531 4.485193 17 C 3.556424 3.638533 1.395847 3.606764 4.887933 18 C 3.664611 4.391992 5.858031 4.277854 2.217055 19 C 4.446397 4.371226 2.449705 4.860309 5.826876 20 C 4.736306 4.795438 2.440053 4.672063 6.148685 21 C 4.801595 2.524180 3.399581 5.990569 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186958 6.519529 24 C 4.923101 5.511365 6.978102 5.317748 3.577390 25 C 5.569736 3.464775 4.004753 6.468804 6.134982 26 C 6.153050 6.667066 8.284596 6.581810 4.721997 27 C 5.197019 5.739605 6.963617 5.365337 4.113423 28 C 7.342567 7.790687 9.377594 7.654231 5.969710 29 C 6.558458 7.010400 8.228371 6.631805 5.498999 30 C 7.519752 7.943255 9.356028 7.678974 6.297372 31 C 8.893008 9.264958 10.649471 8.982349 7.707816 32 H 1.094997 2.809820 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184003 2.615292 34 H 2.743731 1.088849 2.863489 4.219225 3.066963 35 H 2.162769 4.182368 3.526798 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728798 39 H 3.738431 3.884108 2.130352 3.602701 4.903392 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618512 5.708874 3.426470 5.373885 7.003766 42 H 4.965368 2.862825 3.707345 6.236402 5.560432 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419690 4.447502 4.797098 7.182651 6.979106 45 H 6.339436 6.859013 8.567873 6.881353 4.849449 46 H 4.541338 5.120954 6.101630 4.615335 3.704768 47 H 8.284754 8.705067 10.370768 8.626198 6.868521 48 H 7.023328 7.435346 8.466940 6.967801 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749818 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429745 4.095835 6.828474 4.139505 4.715410 22 C 6.643319 7.240936 1.373287 8.005496 8.520458 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875236 7.707175 1.467795 9.227311 9.083151 25 C 4.593762 4.088123 7.273496 5.190222 4.735633 26 C 9.101694 9.074453 2.508410 10.468750 10.447219 27 C 8.044972 7.455829 2.477827 9.343353 8.831464 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360559 8.614040 3.757829 10.638847 9.975592 30 C 10.406315 9.851858 4.267277 11.724800 11.227262 31 C 11.745565 11.060550 5.696124 13.047261 12.423225 32 H 2.754880 3.848762 4.315791 3.986365 4.821228 33 H 4.123028 4.469498 3.599301 5.447251 5.719865 34 H 2.911252 4.165829 4.695157 4.192876 5.161614 35 H 4.560455 3.809874 4.072295 5.582879 4.971219 36 H 3.376474 2.978592 5.339539 4.162214 3.832181 37 H 4.562154 4.610654 4.326329 5.529887 5.567508 38 H 3.982755 2.872308 4.854437 5.031121 4.184336 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.336004 4.593903 7.095297 3.970996 5.093097 43 H 7.561440 8.276813 2.219176 8.915177 9.544868 44 H 5.474734 4.613433 7.991487 5.950045 5.147272 45 H 9.242329 9.483060 2.740982 10.614337 10.832014 46 H 7.264313 6.481471 2.664158 8.516883 7.845682 47 H 11.229207 11.091940 4.655976 12.595952 12.474312 48 H 9.686963 8.682650 4.627605 10.907014 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711895 8.830622 0.000000 24 C 7.843995 2.536931 9.742247 0.000000 25 C 2.088776 7.646948 5.229365 7.989386 0.000000 26 C 8.942866 3.031958 11.056215 1.403336 9.161429 27 C 7.959538 3.767476 9.665121 1.403399 7.748951 28 C 9.986181 4.413396 12.144654 2.424900 9.992325 29 C 9.112823 4.950850 10.887347 2.425464 8.710005 30 C 10.065799 5.213669 12.071544 2.799734 9.789874 31 C 11.299261 6.618848 13.330882 4.228607 10.873238 32 H 4.795754 4.234697 4.850845 5.688860 5.923273 33 H 3.249439 3.771210 6.102926 4.611356 3.889070 34 H 2.646911 4.481989 5.145500 5.960036 4.132204 35 H 6.301971 4.868510 5.727064 4.860590 6.450390 36 H 5.962372 5.803519 4.328066 6.373986 6.413527 37 H 6.875247 4.699520 5.950575 5.373748 7.496203 38 H 3.673777 5.579377 5.080087 5.528063 3.133726 39 H 4.563265 7.204545 3.375758 7.307363 4.117123 40 H 4.626106 8.524113 2.163803 9.959936 5.921006 41 H 5.528897 9.387552 2.146254 9.745199 5.216016 42 H 1.080780 6.910112 4.801642 8.229426 3.148696 43 H 7.575063 1.081149 9.802910 2.946120 8.440432 44 H 3.133947 8.478229 5.777514 8.570692 1.081153 45 H 9.127129 2.741351 11.320250 2.164144 9.570461 46 H 7.298198 4.026470 8.742688 2.147550 6.977960 47 H 10.871461 5.079609 13.145596 3.409910 10.937025 48 H 9.411544 5.892238 11.021966 3.410703 8.778487 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131960 8.076762 7.510306 8.385451 33 H 5.716856 4.881130 6.806502 6.118989 6.982072 34 H 7.005535 6.401269 8.222841 7.712962 8.537676 35 H 6.182632 4.658054 7.120294 5.838388 6.975640 36 H 7.659273 6.337909 8.712957 7.571480 8.677679 37 H 6.512118 5.578477 7.609186 6.822886 7.747792 38 H 6.868406 5.147557 7.712166 6.221511 7.433771 39 H 8.701835 6.876632 9.572261 7.940956 9.237193 40 H 11.144827 10.183099 12.369354 11.506577 12.538430 41 H 11.132195 9.361912 12.046649 10.424373 11.727799 42 H 9.263502 8.506282 10.389191 9.717872 10.598492 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745315 8.179765 10.467782 9.021906 10.139073 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295762 3.306840 0.000000 34 H 9.899852 2.580933 1.778833 0.000000 35 H 8.215297 3.061753 4.278843 4.722917 0.000000 36 H 9.952644 2.503040 4.740265 4.524235 1.775893 37 H 9.054285 2.485512 4.903848 4.855915 1.774415 38 H 8.597619 4.033056 2.560416 3.472966 3.480696 39 H 10.376851 4.299989 4.507261 4.624583 3.483940 40 H 13.887839 4.520671 6.126478 4.665774 6.465095 41 H 12.858147 5.798299 6.571791 6.165762 5.526665 42 H 11.880037 4.722945 3.644493 2.545670 6.708023 43 H 6.628307 5.173742 4.587994 5.247689 5.931135 44 H 11.127755 6.856604 4.778548 5.183767 7.046711 45 H 4.583596 6.844420 5.935918 7.032767 6.641456 46 H 4.599186 5.558221 4.377737 5.886551 3.815891 47 H 2.672600 8.958690 7.704852 9.070996 8.136024 48 H 2.673288 8.038522 6.602072 8.237500 6.064639 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115734 4.659061 2.402310 0.000000 40 H 4.978536 6.192726 6.007491 4.954014 0.000000 41 H 4.495365 6.265506 4.738742 2.502602 4.302423 42 H 6.196426 7.013976 4.498291 5.230510 4.220476 43 H 6.849893 5.676919 6.556544 8.259593 9.368174 44 H 7.089123 8.242358 3.652966 4.475308 6.711785 45 H 7.968158 6.712042 7.407128 9.221834 11.202932 46 H 5.510565 4.979377 4.222106 5.847602 9.407377 47 H 9.698074 8.517405 8.749444 10.635287 13.285133 48 H 7.819036 7.243660 6.302726 7.904245 11.831325 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430402 7.574254 0.000000 44 H 5.422339 4.165623 9.274278 0.000000 45 H 11.588951 9.326891 2.285502 10.236675 0.000000 46 H 8.331788 7.907933 4.774910 7.380401 4.298010 47 H 13.104229 11.229847 4.720161 11.421555 2.460729 48 H 10.349791 10.106290 6.331250 8.969486 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571425290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028458533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000950 -0.000001469 -0.000001038 2 9 0.000000619 -0.000000842 0.000000791 3 9 -0.000000385 0.000000933 0.000001992 4 8 -0.000000439 0.000000597 0.000000587 5 7 0.000000439 -0.000000375 0.000001908 6 7 0.000000070 -0.000000223 -0.000001183 7 7 0.000000102 0.000000533 0.000002392 8 7 0.000000622 -0.000000027 0.000003613 9 7 -0.000000541 0.000000699 -0.000002461 10 6 -0.000000012 0.000000148 0.000000205 11 6 0.000000023 -0.000000265 -0.000000472 12 6 0.000000291 -0.000000558 0.000000978 13 6 -0.000000188 0.000000241 0.000000959 14 6 -0.000000340 0.000000543 -0.000001043 15 6 0.000000289 -0.000000419 -0.000000894 16 6 0.000000100 -0.000000134 0.000000728 17 6 -0.000000555 0.000000970 0.000001156 18 6 0.000000364 -0.000000673 -0.000001419 19 6 0.000000224 0.000000018 0.000001469 20 6 -0.000000615 0.000001253 0.000001426 21 6 0.000000165 -0.000000718 0.000002156 22 6 0.000000754 -0.000001261 -0.000001434 23 6 -0.000000707 0.000000651 0.000001595 24 6 0.000000177 -0.000000355 -0.000001606 25 6 -0.000000345 -0.000000108 0.000002305 26 6 0.000000384 -0.000000773 -0.000002038 27 6 -0.000000235 0.000000296 -0.000001444 28 6 0.000000291 -0.000000487 -0.000002300 29 6 -0.000000515 0.000000610 -0.000001671 30 6 -0.000000235 0.000000183 -0.000002040 31 6 -0.000000411 0.000000440 -0.000002276 32 1 0.000000341 -0.000000534 -0.000000523 33 1 0.000000478 -0.000000657 0.000000674 34 1 0.000000768 -0.000000958 0.000000852 35 1 -0.000000621 0.000000835 -0.000001043 36 1 -0.000000502 0.000000734 -0.000000737 37 1 -0.000000271 0.000000294 -0.000001644 38 1 -0.000000448 0.000000634 0.000000953 39 1 -0.000000873 0.000001378 0.000000955 40 1 0.000000269 -0.000000355 0.000001410 41 1 -0.000001094 0.000001748 0.000001644 42 1 0.000000913 -0.000001106 0.000002303 43 1 0.000001065 -0.000001795 -0.000001652 44 1 -0.000000277 0.000000699 0.000003285 45 1 0.000000777 -0.000001271 -0.000002310 46 1 -0.000000487 0.000000627 -0.000001039 47 1 0.000000422 -0.000000814 -0.000002657 48 1 -0.000000801 0.000001115 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000053 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= 1.08D-10 DEPred=-1.79D-11 R=-6.03D+00 Trust test=-6.03D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.39242481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 -0.00001 -0.00001 -2.84975 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.627959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645124 2.625602 2 9 0 -3.560386 -0.997031 1.758461 3 9 0 -6.956533 -0.901359 -1.468955 4 8 0 -0.770051 0.266346 -1.211776 5 7 0 -2.127426 1.985370 0.758454 6 7 0 1.553468 -1.072885 0.258502 7 7 0 -1.847166 2.694295 -0.356552 8 7 0 -3.715150 3.485888 0.629604 9 7 0 8.604811 0.948066 -1.738071 10 6 0 -1.495740 -0.219737 -0.106949 11 6 0 -0.874989 -1.587780 0.300827 12 6 0 -1.371156 0.792303 1.060049 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540049 -0.894128 15 6 0 0.486437 -1.413591 0.912336 16 6 0 -3.933701 -0.792080 0.472926 17 6 0 -3.419115 -0.217994 -1.772635 18 6 0 2.652044 -0.969270 1.079840 19 6 0 -5.274919 -0.960555 0.168003 20 6 0 -4.754756 -0.376486 -2.130786 21 6 0 -3.248292 2.459362 1.322260 22 6 0 2.407037 -1.242418 2.403199 23 6 0 -5.662745 -0.745293 -1.148048 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827868 3.582711 -0.387804 26 6 0 5.135990 -0.650097 1.222210 27 6 0 3.975511 -0.100892 -0.826461 28 6 0 6.337637 -0.258580 0.653769 29 6 0 5.172021 0.291809 -1.406258 30 6 0 6.360804 0.216219 -0.666405 31 6 0 7.597647 0.619449 -1.257428 32 1 0 -1.535683 -2.012693 1.063683 33 1 0 -0.318990 1.059886 1.182472 34 1 0 -1.749383 0.384424 1.996088 35 1 0 -0.130765 -2.138333 -1.653807 36 1 0 -1.793452 -2.675378 -1.336235 37 1 0 -0.427946 -3.516432 -0.576274 38 1 0 -0.979134 1.217333 -1.286363 39 1 0 -2.686993 0.064219 -2.521121 40 1 0 -5.989052 -1.246865 0.931373 41 1 0 -5.092923 -0.218756 -3.149165 42 1 0 -3.672780 2.036699 2.221844 43 1 0 3.089897 -1.218564 3.241063 44 1 0 -2.894445 4.325754 -1.170329 45 1 0 5.135242 -1.030710 2.238695 46 1 0 3.048589 -0.045185 -1.387254 47 1 0 7.260728 -0.322534 1.220865 48 1 0 5.194297 0.658913 -2.427396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550891 4.266661 6.300970 0.000000 5 N 4.998576 3.456603 6.051018 2.946067 0.000000 6 N 2.562269 5.329834 8.685254 3.058431 4.811637 7 N 5.874069 4.586315 6.346006 2.790433 1.350688 8 N 7.092958 4.625455 5.844523 4.736004 2.188384 9 N 9.346486 12.806293 15.673168 9.414338 11.067500 10 C 3.817423 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370909 2.395154 3.813846 12 C 3.594497 2.912426 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423248 2.826810 14 C 3.952464 4.125686 6.394049 2.824505 4.996500 15 C 1.749860 4.155265 7.831394 2.985432 4.290559 16 C 5.230961 1.354241 3.594490 3.737267 3.325414 17 C 6.230558 3.618770 3.615596 2.750761 3.595787 18 C 2.537308 6.249447 9.941113 4.299882 5.628190 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563872 21 C 5.881042 3.497760 5.730304 4.168013 1.341226 22 C 1.713114 6.007165 10.138360 5.043640 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616413 11.075406 5.078023 6.588558 25 C 7.018622 5.110486 6.190448 3.988961 2.087109 26 C 4.704941 8.719798 12.390908 6.453331 7.740670 27 C 4.966003 8.017146 10.980124 4.775321 6.641558 28 C 6.079132 9.986817 13.477911 7.367160 8.758058 29 C 6.285011 9.377179 12.187264 5.945309 7.799747 30 C 6.760639 10.285036 13.388224 7.151856 8.786932 31 C 8.185521 11.670916 14.634949 8.375270 10.025297 32 H 2.798285 2.369326 6.085633 3.310276 4.053126 33 H 3.249174 3.881922 7.411715 2.562340 2.075271 34 H 3.285810 2.290112 6.385466 3.356103 2.058564 35 H 4.398233 4.970759 6.939408 2.527165 5.177894 36 H 4.823029 3.939042 5.460968 3.117143 5.120726 37 H 3.893269 4.648715 7.089283 3.851014 5.910969 38 H 5.148860 4.564781 6.344406 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330215 3.841816 40 H 6.966792 2.577773 2.610933 5.841306 5.038789 41 H 8.342798 5.199921 2.600403 4.761934 5.377902 42 H 5.774118 3.070973 5.747801 4.832155 2.128911 43 H 2.450278 6.817143 11.100254 6.077164 6.606739 44 H 7.961935 6.111737 6.626647 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961365 8.002138 46 H 4.890286 7.381063 10.042021 3.835344 5.959728 47 H 6.784024 10.855434 14.481045 8.411774 9.678723 48 H 7.108609 9.844187 12.288031 6.099614 8.094242 6 7 8 9 10 6 N 0.000000 7 N 5.112166 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686521 12.799526 0.000000 10 C 3.187332 2.945739 4.381775 10.297837 0.000000 11 C 2.482803 4.439982 5.823807 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362126 1.549720 13 C 4.629040 3.311613 4.122952 11.725945 1.531752 14 C 3.005534 5.364512 6.864060 10.068901 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498532 4.146863 4.286411 12.850327 2.570504 17 C 5.439020 3.599686 4.424605 12.080384 2.544383 18 C 1.375573 5.977276 7.784107 6.859462 4.378856 19 C 6.829910 5.038112 4.734639 14.139407 3.860907 20 C 6.781398 4.586031 4.859883 13.430811 3.839489 21 C 6.055184 2.199263 1.323437 12.334735 3.505945 22 C 2.314529 6.419671 7.936226 7.769217 4.751672 23 C 7.359309 5.197680 4.985586 14.379803 4.327128 24 C 2.448262 6.698683 8.664259 5.391958 5.478793 25 C 6.425604 1.323645 1.353426 11.809772 4.038818 26 C 3.733892 7.902019 9.787759 4.832195 6.777294 27 C 2.826342 6.475913 8.609958 4.833400 5.519638 28 C 4.869046 8.759636 10.727542 3.509554 7.870324 29 C 4.210433 7.492851 9.660677 3.510672 6.812409 30 C 5.062384 8.579490 10.672171 2.592225 7.888494 31 C 6.457100 9.711903 11.821875 1.163351 9.204212 32 H 3.327824 4.926442 5.930675 10.929114 2.141651 33 H 2.984716 2.715733 4.210113 9.390224 2.164435 34 H 4.006467 3.298482 3.917984 11.021387 2.202751 35 H 2.762019 5.289915 7.049372 9.265163 2.817257 36 H 4.038941 5.458576 6.746751 11.018833 2.762237 37 H 3.254807 6.374605 7.828943 10.142593 3.496949 38 H 3.747770 1.949216 4.037704 9.598361 1.929525 39 H 5.196231 3.508271 4.763612 11.353377 2.707017 40 H 7.574472 5.860606 5.259339 14.997482 4.724718 41 H 7.517728 5.178753 5.468248 13.819572 4.711136 42 H 6.390452 3.226984 2.153410 12.946245 3.905673 43 H 3.358200 7.254508 8.675266 7.739531 5.764972 44 H 7.139382 2.102542 2.149113 11.998499 4.873257 45 H 4.092927 8.328565 10.065698 5.636322 7.080229 46 H 2.449504 5.703991 7.892044 5.655194 4.724466 47 H 5.836265 9.723335 11.632866 3.489454 8.857166 48 H 4.844462 7.616651 9.834393 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485196 17 C 3.556422 3.638535 1.395847 3.606757 4.887930 18 C 3.664612 4.392001 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826878 20 C 4.736303 4.795440 2.440053 4.672055 6.148682 21 C 4.801589 2.524179 3.399568 5.990560 5.395925 22 C 3.912919 4.496541 6.151304 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511382 6.978106 5.317741 3.577391 25 C 5.569733 3.464774 4.004743 6.468798 6.134983 26 C 6.153053 6.667065 8.284595 6.581816 4.722000 27 C 5.197015 5.739649 6.963628 5.365310 4.113421 28 C 7.342569 7.790694 9.377596 7.654232 5.969711 29 C 6.558454 7.010445 8.228383 6.631777 5.498997 30 C 7.519751 7.943282 9.356035 7.678961 6.297372 31 C 8.893007 9.264988 10.649479 8.982334 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088848 2.863494 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704509 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884111 2.130352 3.602694 4.903387 40 H 5.164054 5.049726 3.426894 5.648163 6.477663 41 H 5.618508 5.708877 3.426470 5.373876 7.003762 42 H 4.965359 2.862824 3.707331 6.236389 5.560431 43 H 4.949912 5.357368 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797088 7.182647 6.979107 45 H 6.339443 6.858994 8.567869 6.881374 4.849455 46 H 4.541330 5.121018 6.101648 4.615290 3.704764 47 H 8.284757 8.705064 10.370767 8.626206 6.868523 48 H 7.023322 7.435404 8.466957 6.967763 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095826 6.828489 4.139488 4.715400 22 C 6.643321 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227316 9.083149 25 C 4.593747 4.088115 7.273510 5.190206 4.735623 26 C 9.101697 9.074449 2.508411 10.468752 10.447215 27 C 8.044985 7.455834 2.477827 9.343363 8.831465 28 C 10.286774 10.054019 3.777594 11.643891 11.437169 29 C 9.360573 8.614044 3.757830 10.638857 9.975594 30 C 10.406325 9.851858 4.267278 11.724807 11.227261 31 C 11.745575 11.060551 5.696125 13.047269 12.423224 32 H 2.754884 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599313 5.447252 5.719865 34 H 2.911259 4.165836 4.695164 4.192883 5.161622 35 H 4.560451 3.809865 4.072292 5.582873 4.971208 36 H 3.376470 2.978585 5.339537 4.162207 3.832172 37 H 4.562153 4.610647 4.326324 5.529883 5.567500 38 H 3.982751 2.872304 4.854442 5.031117 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167134 8.856199 3.403967 1.084588 42 H 3.335983 4.593892 7.095310 3.970975 5.093086 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474720 4.613426 7.991500 5.950029 5.147261 45 H 9.242328 9.483054 2.740984 10.614337 10.832010 46 H 7.264331 6.481480 2.664157 8.516896 7.845687 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686981 8.682658 4.627605 10.907028 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711881 8.830621 0.000000 24 C 7.844021 2.536932 9.742249 0.000000 25 C 2.088776 7.646946 5.229352 7.989414 0.000000 26 C 8.942870 3.031957 11.056214 1.403336 9.161432 27 C 7.959600 3.767479 9.665126 1.403399 7.749020 28 C 9.986197 4.413396 12.144654 2.424900 9.992341 29 C 9.112891 4.950854 10.887352 2.425464 8.710081 30 C 10.065844 5.213672 12.071547 2.799734 9.789922 31 C 11.299313 6.618850 13.330885 4.228608 10.873295 32 H 4.795745 4.234698 4.850846 5.688860 5.923268 33 H 3.249443 3.771207 6.102927 4.611378 3.889071 34 H 2.646912 4.481984 5.145509 5.960049 4.132204 35 H 6.301964 4.868511 5.727055 4.860583 6.450386 36 H 5.962359 5.803520 4.328057 6.373979 6.413518 37 H 6.875238 4.699524 5.950569 5.373735 7.496197 38 H 3.673776 5.579372 5.080083 5.528075 3.133725 39 H 4.563261 7.204538 3.375758 7.307360 4.117120 40 H 4.626087 8.524118 2.163803 9.959943 5.920989 41 H 5.528890 9.387546 2.146254 9.745195 5.216008 42 H 1.080780 6.910113 4.801627 8.229452 3.148697 43 H 7.575063 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478227 5.777500 8.570720 1.081153 45 H 9.127108 2.741348 11.320249 2.164144 9.570438 46 H 7.298283 4.026474 8.742696 2.147549 6.978057 47 H 10.871464 5.079608 13.145594 3.409910 10.937025 48 H 9.411634 5.892243 11.021973 3.410703 8.778591 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716855 4.881184 6.806510 6.119042 6.982104 34 H 7.005532 6.401307 8.222845 7.713001 8.537699 35 H 6.182639 4.658023 7.120296 5.838358 6.975626 36 H 7.659279 6.337885 8.712958 7.571454 8.677667 37 H 6.512127 5.578435 7.609187 6.822844 7.747770 38 H 6.868404 5.147595 7.712171 6.221550 7.433793 39 H 8.701829 6.876634 9.572255 7.940958 9.237191 40 H 11.144832 10.183111 12.369359 11.506589 12.538439 41 H 11.132189 9.361909 12.046643 10.424370 11.727795 42 H 9.263507 8.506339 10.389207 9.717935 10.598535 43 H 2.930089 4.310250 4.261863 5.311690 5.293935 44 H 9.745317 8.179837 10.467798 9.021987 10.139124 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295797 3.306841 0.000000 34 H 9.899878 2.580934 1.778833 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524236 1.775893 37 H 9.054259 2.485512 4.903850 4.855916 1.774415 38 H 8.597644 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299988 4.507260 4.624589 3.483930 40 H 13.887849 4.520674 6.126479 4.665781 6.465090 41 H 12.858142 5.798298 6.571791 6.165770 5.526652 42 H 11.880086 4.722933 3.644497 2.545669 6.708013 43 H 6.628312 5.173743 4.587989 5.247682 5.931137 44 H 11.127815 6.856600 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935895 7.032747 6.641479 46 H 4.599187 5.558214 4.377815 5.886604 3.815838 47 H 2.672599 8.958694 7.704849 9.070990 8.136033 48 H 2.673289 8.038516 6.602141 8.237551 6.064595 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115728 4.659054 2.402308 0.000000 40 H 4.978530 6.192725 6.007487 4.954014 0.000000 41 H 4.495355 6.265497 4.738738 2.502601 4.302423 42 H 6.196408 7.013963 4.498289 5.230504 4.220453 43 H 6.849895 5.676924 6.556538 8.259585 9.368179 44 H 7.089116 8.242354 3.652965 4.475306 6.711768 45 H 7.968178 6.712073 7.407114 9.221826 11.202934 46 H 5.510524 4.979311 4.222166 5.847608 9.407392 47 H 9.698082 8.517417 8.749441 10.635280 13.285137 48 H 7.819000 7.243602 6.302780 7.904250 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430396 7.574255 0.000000 44 H 5.422331 4.165623 9.274275 0.000000 45 H 11.588946 9.326871 2.285491 10.236651 0.000000 46 H 8.331787 7.908011 4.774918 7.380502 4.298010 47 H 13.104222 11.229850 4.720159 11.421555 2.460728 48 H 10.349789 10.106373 6.331259 8.969597 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569929487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026962248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3337 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2324 1752. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000811 -0.000001333 -0.000001148 2 9 0.000000576 -0.000000853 0.000000675 3 9 -0.000000630 0.000000897 0.000001933 4 8 -0.000000352 0.000000681 0.000000301 5 7 0.000000285 -0.000000364 0.000001649 6 7 0.000000085 -0.000000139 -0.000000962 7 7 -0.000000249 -0.000000087 0.000001807 8 7 0.000000011 -0.000000433 0.000002645 9 7 -0.000000592 0.000000685 -0.000002451 10 6 -0.000000051 0.000000017 0.000000626 11 6 0.000000133 -0.000000040 -0.000000522 12 6 0.000000476 -0.000000512 0.000000857 13 6 -0.000000136 0.000000348 0.000000735 14 6 -0.000000376 0.000000403 -0.000001001 15 6 0.000000293 -0.000000586 -0.000000863 16 6 0.000000201 -0.000000205 0.000001211 17 6 -0.000000668 0.000001004 0.000001017 18 6 0.000000369 -0.000000610 -0.000001369 19 6 -0.000000111 0.000000025 0.000001236 20 6 -0.000000850 0.000001167 0.000001516 21 6 0.000000861 -0.000000544 0.000002683 22 6 0.000000872 -0.000001381 -0.000001506 23 6 -0.000000135 0.000000782 0.000001583 24 6 0.000000137 -0.000000378 -0.000001664 25 6 0.000000263 0.000000588 0.000003384 26 6 0.000000454 -0.000000772 -0.000002144 27 6 -0.000000306 0.000000353 -0.000001367 28 6 0.000000177 -0.000000525 -0.000002307 29 6 -0.000000443 0.000000585 -0.000001555 30 6 -0.000000199 0.000000182 -0.000002072 31 6 -0.000000403 0.000000483 -0.000002286 32 1 0.000000317 -0.000000530 -0.000000468 33 1 0.000000411 -0.000000593 0.000000697 34 1 0.000000659 -0.000001065 0.000000811 35 1 -0.000000599 0.000000866 -0.000001051 36 1 -0.000000529 0.000000714 -0.000000764 37 1 -0.000000271 0.000000297 -0.000001675 38 1 -0.000000370 0.000000715 0.000001037 39 1 -0.000000849 0.000001347 0.000001012 40 1 0.000000334 -0.000000362 0.000001478 41 1 -0.000001071 0.000001745 0.000001697 42 1 0.000000744 -0.000001075 0.000002420 43 1 0.000001134 -0.000001761 -0.000001699 44 1 -0.000000311 0.000000627 0.000003286 45 1 0.000000748 -0.000001333 -0.000002264 46 1 -0.000000451 0.000000652 -0.000001064 47 1 0.000000426 -0.000000831 -0.000002652 48 1 -0.000000825 0.000001149 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000052 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= -7.82D-11 DEPred=-1.63D-11 R= 4.80D+00 Trust test= 4.80D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.60965034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -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 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.982947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645147 2.625602 2 9 0 -3.560379 -0.997023 1.758469 3 9 0 -6.956544 -0.901351 -1.468929 4 8 0 -0.770053 0.266318 -1.211793 5 7 0 -2.127407 1.985369 0.758425 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847146 2.694278 -0.356591 8 7 0 -3.715109 3.485911 0.629574 9 7 0 8.604792 0.948125 -1.738049 10 6 0 -1.495739 -0.219750 -0.106957 11 6 0 -0.874993 -1.587792 0.300830 12 6 0 -1.371145 0.792300 1.060031 13 6 0 -2.971510 -0.418703 -0.465823 14 6 0 -0.802833 -2.540072 -0.894116 15 6 0 0.486433 -1.413604 0.912339 16 6 0 -3.933701 -0.792077 0.472935 17 6 0 -3.419124 -0.218009 -1.772633 18 6 0 2.652040 -0.969281 1.079841 19 6 0 -5.274921 -0.960546 0.168020 20 6 0 -4.754768 -0.376496 -2.130775 21 6 0 -3.248258 2.459386 1.322239 22 6 0 2.407036 -1.242439 2.403199 23 6 0 -5.662753 -0.745290 -1.148030 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827832 3.582712 -0.387840 26 6 0 5.135990 -0.650147 1.222195 27 6 0 3.975493 -0.100829 -0.826435 28 6 0 6.337635 -0.258615 0.653760 29 6 0 5.172001 0.291887 -1.406226 30 6 0 6.360792 0.216249 -0.666392 31 6 0 7.597631 0.619494 -1.257410 32 1 0 -1.535689 -2.012696 1.063691 33 1 0 -0.318978 1.059876 1.182451 34 1 0 -1.749377 0.384431 1.996073 35 1 0 -0.130772 -2.138366 -1.653798 36 1 0 -1.793461 -2.675401 -1.336223 37 1 0 -0.427959 -3.516454 -0.576253 38 1 0 -0.979126 1.217307 -1.286384 39 1 0 -2.687003 0.064194 -2.521125 40 1 0 -5.989051 -1.246847 0.931397 41 1 0 -5.092939 -0.218770 -3.149153 42 1 0 -3.672745 2.036739 2.221831 43 1 0 3.089898 -1.218586 3.241061 44 1 0 -2.894405 4.325748 -1.170372 45 1 0 5.135250 -1.030813 2.238661 46 1 0 3.048566 -0.045085 -1.387215 47 1 0 7.260732 -0.322608 1.220841 48 1 0 5.194268 0.659040 -2.427347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550904 4.266662 6.300971 0.000000 5 N 4.998592 3.456611 6.051018 2.946066 0.000000 6 N 2.562269 5.329823 8.685255 3.058427 4.811618 7 N 5.874085 4.586322 6.346006 2.790429 1.350688 8 N 7.092973 4.625477 5.844542 4.736007 2.188384 9 N 9.346484 12.806273 15.673167 9.414326 11.067446 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370911 2.395155 3.813846 12 C 3.594512 2.912428 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826810 14 C 3.952456 4.125684 6.394058 2.824503 4.996500 15 C 1.749860 4.155258 7.831395 2.985436 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249436 9.941112 4.299885 5.628177 19 C 6.549093 2.338913 2.347543 4.868564 4.351303 20 C 7.389892 4.115561 2.358248 4.139528 4.563870 21 C 5.881056 3.497782 5.730318 4.168017 1.341225 22 C 1.713114 6.007158 10.138360 5.043650 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616400 11.075405 5.078020 6.588532 25 C 7.018637 5.110503 6.190463 3.988963 2.087109 26 C 4.704941 8.719791 12.390909 6.453337 7.740670 27 C 4.966001 8.017123 10.980121 4.775302 6.641490 28 C 6.079131 9.986807 13.477912 7.367162 8.758046 29 C 6.285008 9.377156 12.187262 5.945289 7.799677 30 C 6.760637 10.285019 13.388223 7.151847 8.786888 31 C 8.185519 11.670898 14.634949 8.375259 10.025247 32 H 2.798282 2.369320 6.085632 3.310277 4.053128 33 H 3.249190 3.881921 7.411714 2.562344 2.075271 34 H 3.285826 2.290109 6.385457 3.356103 2.058563 35 H 4.398227 4.970758 6.939420 2.527164 5.177892 36 H 4.823023 3.939044 5.460979 3.117139 5.120727 37 H 3.893256 4.648712 7.089292 3.851014 5.910969 38 H 5.148872 4.564784 6.344411 0.976553 2.467734 39 H 6.424232 4.494874 4.502041 2.330215 3.841811 40 H 6.966786 2.577772 2.610933 5.841307 5.038793 41 H 8.342803 5.199921 2.600402 4.761935 5.377898 42 H 5.774132 3.071000 5.747818 4.832161 2.128912 43 H 2.450279 6.817136 11.100254 6.077176 6.606745 44 H 7.961950 6.111753 6.626663 4.581873 3.128245 45 H 4.438191 8.708943 12.648101 6.961378 8.002164 46 H 4.890284 7.381034 10.042016 3.835309 5.959631 47 H 6.784024 10.855428 14.481048 8.411781 9.678726 48 H 7.108607 9.844159 12.288028 6.099585 8.094147 6 7 8 9 10 6 N 0.000000 7 N 5.112146 0.000000 8 N 6.976976 2.255768 0.000000 9 N 7.602105 10.686463 12.799452 0.000000 10 C 3.187324 2.945737 4.381781 10.297821 0.000000 11 C 2.482803 4.439979 5.823812 10.022686 1.556649 12 C 3.560155 2.418867 3.596525 10.362088 1.549719 13 C 4.629036 3.311613 4.122965 11.725935 1.531752 14 C 3.005542 5.364508 6.864070 10.068920 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498526 4.146866 4.286431 12.850314 2.570504 17 C 5.439021 3.599681 4.424616 12.080382 2.544383 18 C 1.375573 5.977263 7.784089 6.859462 4.378853 19 C 6.829906 5.038114 4.734661 14.139398 3.860908 20 C 6.781400 4.586027 4.859897 13.430812 3.839489 21 C 6.055165 2.199263 1.323437 12.334670 3.505952 22 C 2.314530 6.419676 7.936226 7.769214 4.751676 23 C 7.359309 5.197679 4.985605 14.379800 4.327128 24 C 2.448262 6.698657 8.664226 5.391957 5.478785 25 C 6.425584 1.323645 1.353425 11.809701 4.038823 26 C 3.733888 7.902021 9.787754 4.832195 6.777294 27 C 2.826347 6.475840 8.609879 4.833400 5.519617 28 C 4.869044 8.759626 10.727522 3.509554 7.870321 29 C 4.210436 7.492773 9.660590 3.510671 6.812388 30 C 5.062384 8.579444 10.672113 2.592225 7.888481 31 C 6.457101 9.711850 11.821808 1.163351 9.204198 32 H 3.327824 4.926441 5.930683 10.929116 2.141651 33 H 2.984694 2.715736 4.210109 9.390180 2.164436 34 H 4.006453 3.298482 3.917984 11.021353 2.202749 35 H 2.762026 5.289909 7.049379 9.265183 2.817257 36 H 4.038947 5.458573 6.746766 11.018851 2.762237 37 H 3.254820 6.374602 7.828952 10.142625 3.496949 38 H 3.747758 1.949210 4.037705 9.598331 1.929526 39 H 5.196234 3.508263 4.763617 11.353378 2.707017 40 H 7.574466 5.860610 5.259364 14.997470 4.724718 41 H 7.517733 5.178748 5.468259 13.819577 4.711137 42 H 6.390437 3.226984 2.153410 12.946183 3.905682 43 H 3.358199 7.254516 8.675267 7.739524 5.764977 44 H 7.139363 2.102542 2.149113 11.998422 4.873261 45 H 4.092920 8.328595 10.065724 5.636324 7.080237 46 H 2.449513 5.703884 7.891936 5.655193 4.724433 47 H 5.836262 9.723340 11.632863 3.489455 8.857167 48 H 4.844467 7.616544 9.834275 3.491472 7.135312 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837532 4.485193 17 C 3.556425 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391990 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860310 5.826875 20 C 4.736306 4.795438 2.440053 4.672064 6.148685 21 C 4.801595 2.524180 3.399581 5.990569 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511362 6.978101 5.317749 3.577390 25 C 5.569736 3.464775 4.004753 6.468804 6.134981 26 C 6.153049 6.667066 8.284596 6.581809 4.721997 27 C 5.197019 5.739597 6.963615 5.365341 4.113423 28 C 7.342567 7.790685 9.377594 7.654231 5.969709 29 C 6.558458 7.010392 8.228369 6.631809 5.498999 30 C 7.519752 7.943250 9.356027 7.678976 6.297372 31 C 8.893008 9.264953 10.649470 8.982352 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863488 4.219225 3.066962 35 H 2.162769 4.182368 3.526799 1.090940 2.737021 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705447 3.781911 3.728799 39 H 3.738431 3.884108 2.130352 3.602702 4.903392 40 H 5.164053 5.049725 3.426894 5.648167 6.477659 41 H 5.618512 5.708874 3.426470 5.373886 7.003766 42 H 4.965369 2.862825 3.707346 6.236403 5.560432 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419690 4.447502 4.797098 7.182651 6.979105 45 H 6.339435 6.859015 8.567873 6.881350 4.849449 46 H 4.541339 5.120944 6.101627 4.615342 3.704769 47 H 8.284754 8.705067 10.370769 8.626197 6.868520 48 H 7.023329 7.435336 8.466938 6.967807 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749818 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429746 4.095835 6.828472 4.139507 4.715411 22 C 6.643318 7.240937 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707175 1.467795 9.227310 9.083151 25 C 4.593763 4.088124 7.273495 5.190223 4.735634 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044969 7.455829 2.477827 9.343352 8.831464 28 C 10.286769 10.054023 3.777593 11.643888 11.437174 29 C 9.360557 8.614039 3.757829 10.638845 9.975592 30 C 10.406313 9.851858 4.267277 11.724799 11.227263 31 C 11.745563 11.060550 5.696124 13.047260 12.423225 32 H 2.754880 3.848761 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599299 5.447251 5.719866 34 H 2.911252 4.165829 4.695155 4.192875 5.161614 35 H 4.560456 3.809876 4.072295 5.582880 4.971220 36 H 3.376476 2.978592 5.339540 4.162216 3.832182 37 H 4.562155 4.610654 4.326330 5.529887 5.567509 38 H 3.982755 2.872309 4.854436 5.031122 4.184336 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154406 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403966 1.084588 42 H 3.336005 4.593904 7.095294 3.970998 5.093099 43 H 7.561439 8.276814 2.219176 8.915176 9.544869 44 H 5.474735 4.613434 7.991485 5.950046 5.147273 45 H 9.242329 9.483060 2.740982 10.614337 10.832015 46 H 7.264310 6.481470 2.664158 8.516881 7.845682 47 H 11.229207 11.091941 4.655976 12.595952 12.474313 48 H 9.686960 8.682649 4.627605 10.907012 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711896 8.830622 0.000000 24 C 7.843990 2.536931 9.742247 0.000000 25 C 2.088776 7.646948 5.229366 7.989382 0.000000 26 C 8.942865 3.031959 11.056215 1.403336 9.161429 27 C 7.959528 3.767475 9.665120 1.403399 7.748940 28 C 9.986178 4.413396 12.144654 2.424900 9.992323 29 C 9.112812 4.950850 10.887346 2.425463 8.709993 30 C 10.065791 5.213669 12.071544 2.799734 9.789866 31 C 11.299253 6.618847 13.330882 4.228607 10.873229 32 H 4.795755 4.234697 4.850844 5.688860 5.923274 33 H 3.249439 3.771210 6.102926 4.611352 3.889070 34 H 2.646911 4.481988 5.145500 5.960032 4.132204 35 H 6.301972 4.868509 5.727065 4.860591 6.450390 36 H 5.962373 5.803518 4.328067 6.373987 6.413528 37 H 6.875248 4.699519 5.950576 5.373750 7.496203 38 H 3.673777 5.579379 5.080088 5.528061 3.133726 39 H 4.563266 7.204546 3.375758 7.307364 4.117124 40 H 4.626107 8.524112 2.163803 9.959934 5.921007 41 H 5.528898 9.387552 2.146254 9.745200 5.216017 42 H 1.080780 6.910111 4.801644 8.229422 3.148696 43 H 7.575063 1.081149 9.802909 2.946119 8.440433 44 H 3.133947 8.478230 5.777515 8.570688 1.081153 45 H 9.127131 2.741352 11.320250 2.164144 9.570465 46 H 7.298185 4.026469 8.742687 2.147550 6.977945 47 H 10.871461 5.079609 13.145596 3.409910 10.937025 48 H 9.411530 5.892238 11.021965 3.410703 8.778471 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716855 4.881121 6.806499 6.118979 6.982066 34 H 7.005534 6.401262 8.222839 7.712955 8.537671 35 H 6.182631 4.658058 7.120294 5.838393 6.975643 36 H 7.659272 6.337913 8.712957 7.571483 8.677681 37 H 6.512117 5.578484 7.609187 6.822893 7.747796 38 H 6.868406 5.147552 7.712166 6.221506 7.433768 39 H 8.701836 6.876632 9.572262 7.940957 9.237194 40 H 11.144826 10.183097 12.369352 11.506575 12.538428 41 H 11.132196 9.361912 12.046650 10.424374 11.727801 42 H 9.263501 8.506272 10.389187 9.717862 10.598484 43 H 2.930091 4.310242 4.261863 5.311682 5.293929 44 H 9.745315 8.179754 10.467780 9.021894 10.139066 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295756 3.306840 0.000000 34 H 9.899847 2.580933 1.778833 0.000000 35 H 8.215299 3.061753 4.278842 4.722917 0.000000 36 H 9.952646 2.503040 4.740265 4.524236 1.775893 37 H 9.054289 2.485512 4.903847 4.855915 1.774415 38 H 8.597615 4.033056 2.560415 3.472966 3.480696 39 H 10.376851 4.299988 4.507261 4.624583 3.483941 40 H 13.887838 4.520670 6.126477 4.665773 6.465096 41 H 12.858148 5.798298 6.571791 6.165762 5.526666 42 H 11.880029 4.722947 3.644492 2.545670 6.708023 43 H 6.628306 5.173742 4.587995 5.247688 5.931135 44 H 11.127746 6.856604 4.778548 5.183767 7.046711 45 H 4.583596 6.844419 5.935921 7.032769 6.641453 46 H 4.599186 5.558222 4.377724 5.886541 3.815899 47 H 2.672600 8.958690 7.704852 9.070995 8.136023 48 H 2.673288 8.038523 6.602060 8.237491 6.064645 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115733 4.659061 2.402311 0.000000 40 H 4.978537 6.192727 6.007491 4.954014 0.000000 41 H 4.495366 6.265507 4.738743 2.502602 4.302423 42 H 6.196428 7.013977 4.498291 5.230511 4.220478 43 H 6.849893 5.676919 6.556546 8.259594 9.368172 44 H 7.089123 8.242358 3.652966 4.475309 6.711786 45 H 7.968155 6.712038 7.407130 9.221835 11.202931 46 H 5.510570 4.979387 4.222097 5.847602 9.407375 47 H 9.698073 8.517404 8.749445 10.635289 13.285132 48 H 7.819042 7.243669 6.302718 7.904244 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430402 7.574253 0.000000 44 H 5.422340 4.165623 9.274279 0.000000 45 H 11.588952 9.326893 2.285504 10.236680 0.000000 46 H 8.331789 7.907921 4.774908 7.380386 4.298010 47 H 13.104230 11.229845 4.720161 11.421556 2.460729 48 H 10.349792 10.106277 6.331248 8.969469 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572178866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029212129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2331 2245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 263 162. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000958 -0.000001473 -0.000001039 2 9 0.000000622 -0.000000845 0.000000821 3 9 -0.000000367 0.000000937 0.000001997 4 8 -0.000000455 0.000000575 0.000000595 5 7 0.000000425 -0.000000358 0.000001916 6 7 0.000000063 -0.000000231 -0.000001190 7 7 0.000000122 0.000000559 0.000002392 8 7 0.000000638 -0.000000028 0.000003650 9 7 -0.000000541 0.000000697 -0.000002461 10 6 -0.000000002 0.000000156 0.000000188 11 6 0.000000026 -0.000000283 -0.000000475 12 6 0.000000298 -0.000000566 0.000000981 13 6 -0.000000163 0.000000246 0.000000946 14 6 -0.000000339 0.000000553 -0.000001041 15 6 0.000000277 -0.000000408 -0.000000897 16 6 0.000000092 -0.000000128 0.000000708 17 6 -0.000000550 0.000000970 0.000001155 18 6 0.000000380 -0.000000670 -0.000001419 19 6 0.000000210 0.000000017 0.000001461 20 6 -0.000000609 0.000001254 0.000001429 21 6 0.000000127 -0.000000717 0.000002145 22 6 0.000000746 -0.000001259 -0.000001427 23 6 -0.000000721 0.000000644 0.000001597 24 6 0.000000186 -0.000000350 -0.000001605 25 6 -0.000000348 -0.000000135 0.000002283 26 6 0.000000366 -0.000000771 -0.000002039 27 6 -0.000000230 0.000000286 -0.000001431 28 6 0.000000291 -0.000000484 -0.000002300 29 6 -0.000000516 0.000000613 -0.000001679 30 6 -0.000000234 0.000000186 -0.000002044 31 6 -0.000000414 0.000000439 -0.000002273 32 1 0.000000345 -0.000000536 -0.000000521 33 1 0.000000482 -0.000000661 0.000000675 34 1 0.000000766 -0.000000951 0.000000858 35 1 -0.000000624 0.000000834 -0.000001042 36 1 -0.000000500 0.000000735 -0.000000737 37 1 -0.000000272 0.000000294 -0.000001645 38 1 -0.000000459 0.000000636 0.000000948 39 1 -0.000000872 0.000001383 0.000000955 40 1 0.000000268 -0.000000355 0.000001410 41 1 -0.000001091 0.000001748 0.000001646 42 1 0.000000917 -0.000001110 0.000002303 43 1 0.000001062 -0.000001798 -0.000001652 44 1 -0.000000277 0.000000705 0.000003280 45 1 0.000000781 -0.000001269 -0.000002312 46 1 -0.000000490 0.000000626 -0.000001043 47 1 0.000000425 -0.000000815 -0.000002654 48 1 -0.000000799 0.000001112 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000057 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= 6.32D-11 DEPred=-1.98D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.37429040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.043304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645123 2.625603 2 9 0 -3.560386 -0.997030 1.758462 3 9 0 -6.956532 -0.901359 -1.468956 4 8 0 -0.770051 0.266346 -1.211775 5 7 0 -2.127427 1.985370 0.758454 6 7 0 1.553468 -1.072885 0.258502 7 7 0 -1.847166 2.694295 -0.356552 8 7 0 -3.715151 3.485887 0.629603 9 7 0 8.604811 0.948065 -1.738071 10 6 0 -1.495740 -0.219736 -0.106949 11 6 0 -0.874989 -1.587780 0.300827 12 6 0 -1.371156 0.792304 1.060050 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540048 -0.894128 15 6 0 0.486437 -1.413591 0.912337 16 6 0 -3.933701 -0.792079 0.472926 17 6 0 -3.419115 -0.217994 -1.772635 18 6 0 2.652044 -0.969270 1.079840 19 6 0 -5.274919 -0.960554 0.168002 20 6 0 -4.754756 -0.376487 -2.130786 21 6 0 -3.248293 2.459362 1.322260 22 6 0 2.407037 -1.242417 2.403199 23 6 0 -5.662745 -0.745293 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827869 3.582710 -0.387804 26 6 0 5.135990 -0.650098 1.222209 27 6 0 3.975511 -0.100891 -0.826461 28 6 0 6.337638 -0.258581 0.653768 29 6 0 5.172021 0.291810 -1.406257 30 6 0 6.360804 0.216219 -0.666405 31 6 0 7.597647 0.619448 -1.257429 32 1 0 -1.535683 -2.012693 1.063684 33 1 0 -0.318990 1.059887 1.182472 34 1 0 -1.749383 0.384424 1.996089 35 1 0 -0.130765 -2.138333 -1.653807 36 1 0 -1.793451 -2.675378 -1.336235 37 1 0 -0.427946 -3.516432 -0.576273 38 1 0 -0.979135 1.217333 -1.286363 39 1 0 -2.686992 0.064218 -2.521121 40 1 0 -5.989052 -1.246864 0.931373 41 1 0 -5.092922 -0.218757 -3.149166 42 1 0 -3.672781 2.036698 2.221844 43 1 0 3.089897 -1.218564 3.241063 44 1 0 -2.894446 4.325754 -1.170329 45 1 0 5.135243 -1.030712 2.238694 46 1 0 3.048589 -0.045183 -1.387253 47 1 0 7.260728 -0.322537 1.220864 48 1 0 5.194296 0.658915 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550891 4.266661 6.300970 0.000000 5 N 4.998576 3.456602 6.051018 2.946068 0.000000 6 N 2.562269 5.329834 8.685254 3.058431 4.811637 7 N 5.874069 4.586315 6.346006 2.790433 1.350688 8 N 7.092959 4.625453 5.844522 4.736004 2.188384 9 N 9.346486 12.806293 15.673168 9.414338 11.067500 10 C 3.817423 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370909 2.395154 3.813846 12 C 3.594497 2.912426 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423248 2.826810 14 C 3.952464 4.125686 6.394049 2.824505 4.996500 15 C 1.749860 4.155265 7.831394 2.985432 4.290559 16 C 5.230961 1.354241 3.594490 3.737267 3.325414 17 C 6.230558 3.618770 3.615596 2.750761 3.595787 18 C 2.537308 6.249447 9.941113 4.299882 5.628191 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563873 21 C 5.881042 3.497759 5.730303 4.168013 1.341226 22 C 1.713114 6.007166 10.138360 5.043640 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616414 11.075405 5.078023 6.588558 25 C 7.018622 5.110485 6.190447 3.988961 2.087109 26 C 4.704941 8.719799 12.390908 6.453331 7.740671 27 C 4.966003 8.017146 10.980124 4.775321 6.641557 28 C 6.079132 9.986818 13.477911 7.367160 8.758059 29 C 6.285011 9.377179 12.187264 5.945309 7.799747 30 C 6.760639 10.285036 13.388223 7.151856 8.786933 31 C 8.185521 11.670917 14.634949 8.375270 10.025297 32 H 2.798285 2.369327 6.085633 3.310276 4.053126 33 H 3.249174 3.881922 7.411715 2.562339 2.075271 34 H 3.285810 2.290112 6.385466 3.356103 2.058564 35 H 4.398233 4.970759 6.939407 2.527165 5.177894 36 H 4.823029 3.939043 5.460967 3.117143 5.120726 37 H 3.893269 4.648716 7.089283 3.851014 5.910969 38 H 5.148861 4.564780 6.344406 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330215 3.841816 40 H 6.966792 2.577773 2.610933 5.841306 5.038789 41 H 8.342798 5.199921 2.600403 4.761934 5.377902 42 H 5.774118 3.070970 5.747800 4.832155 2.128911 43 H 2.450278 6.817144 11.100254 6.077165 6.606739 44 H 7.961935 6.111736 6.626646 4.581872 3.128245 45 H 4.438191 8.708945 12.648100 6.961365 8.002139 46 H 4.890286 7.381063 10.042020 3.835343 5.959727 47 H 6.784024 10.855435 14.481045 8.411774 9.678725 48 H 7.108609 9.844187 12.288031 6.099614 8.094242 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686521 12.799527 0.000000 10 C 3.187332 2.945740 4.381774 10.297837 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560173 2.418867 3.596525 10.362126 1.549720 13 C 4.629040 3.311614 4.122951 11.725945 1.531752 14 C 3.005534 5.364512 6.864059 10.068901 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498532 4.146862 4.286410 12.850327 2.570504 17 C 5.439020 3.599686 4.424604 12.080384 2.544383 18 C 1.375573 5.977276 7.784107 6.859462 4.378856 19 C 6.829910 5.038111 4.734638 14.139407 3.860907 20 C 6.781397 4.586031 4.859883 13.430810 3.839489 21 C 6.055184 2.199263 1.323437 12.334736 3.505945 22 C 2.314529 6.419671 7.936227 7.769217 4.751672 23 C 7.359309 5.197680 4.985585 14.379803 4.327128 24 C 2.448262 6.698684 8.664260 5.391958 5.478793 25 C 6.425604 1.323645 1.353426 11.809773 4.038818 26 C 3.733892 7.902021 9.787761 4.832195 6.777294 27 C 2.826342 6.475913 8.609958 4.833400 5.519638 28 C 4.869046 8.759637 10.727544 3.509554 7.870324 29 C 4.210433 7.492851 9.660678 3.510672 6.812409 30 C 5.062384 8.579490 10.672172 2.592225 7.888494 31 C 6.457100 9.711904 11.821877 1.163351 9.204212 32 H 3.327824 4.926442 5.930674 10.929114 2.141651 33 H 2.984717 2.715733 4.210113 9.390224 2.164435 34 H 4.006467 3.298482 3.917984 11.021387 2.202751 35 H 2.762019 5.289915 7.049372 9.265163 2.817257 36 H 4.038940 5.458576 6.746750 11.018832 2.762237 37 H 3.254807 6.374605 7.828942 10.142593 3.496949 38 H 3.747770 1.949216 4.037704 9.598362 1.929525 39 H 5.196230 3.508272 4.763612 11.353377 2.707017 40 H 7.574472 5.860606 5.259337 14.997482 4.724718 41 H 7.517728 5.178754 5.468248 13.819571 4.711136 42 H 6.390453 3.226984 2.153410 12.946246 3.905672 43 H 3.358200 7.254508 8.675267 7.739531 5.764972 44 H 7.139383 2.102542 2.149113 11.998500 4.873257 45 H 4.092927 8.328567 10.065700 5.636322 7.080230 46 H 2.449504 5.703990 7.892043 5.655194 4.724465 47 H 5.836265 9.723336 11.632868 3.489454 8.857166 48 H 4.844462 7.616651 9.834392 3.491473 7.135340 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837529 4.485196 17 C 3.556422 3.638535 1.395847 3.606756 4.887930 18 C 3.664612 4.392001 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826878 20 C 4.736303 4.795441 2.440053 4.672054 6.148681 21 C 4.801589 2.524179 3.399568 5.990559 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511383 6.978106 5.317741 3.577391 25 C 5.569733 3.464774 4.004742 6.468798 6.134983 26 C 6.153053 6.667066 8.284595 6.581816 4.722000 27 C 5.197015 5.739648 6.963628 5.365310 4.113421 28 C 7.342569 7.790695 9.377596 7.654232 5.969711 29 C 6.558454 7.010444 8.228383 6.631777 5.498997 30 C 7.519751 7.943282 9.356035 7.678961 6.297372 31 C 8.893007 9.264988 10.649479 8.982333 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088848 2.863494 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705442 3.781911 3.728799 39 H 3.738428 3.884111 2.130352 3.602694 4.903387 40 H 5.164054 5.049726 3.426894 5.648163 6.477663 41 H 5.618508 5.708877 3.426470 5.373875 7.003762 42 H 4.965358 2.862823 3.707330 6.236388 5.560431 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797088 7.182646 6.979107 45 H 6.339443 6.858995 8.567869 6.881374 4.849455 46 H 4.541330 5.121017 6.101647 4.615290 3.704764 47 H 8.284757 8.705065 10.370767 8.626205 6.868523 48 H 7.023322 7.435404 8.466956 6.967763 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429726 4.095826 6.828489 4.139486 4.715399 22 C 6.643322 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707174 1.467795 9.227316 9.083149 25 C 4.593746 4.088115 7.273511 5.190205 4.735622 26 C 9.101697 9.074449 2.508411 10.468752 10.447215 27 C 8.044985 7.455833 2.477827 9.343363 8.831465 28 C 10.286775 10.054019 3.777594 11.643892 11.437169 29 C 9.360573 8.614044 3.757830 10.638857 9.975593 30 C 10.406325 9.851858 4.267277 11.724807 11.227261 31 C 11.745575 11.060551 5.696125 13.047269 12.423224 32 H 2.754884 3.848761 4.315791 3.986368 4.821228 33 H 4.123029 4.469498 3.599314 5.447252 5.719866 34 H 2.911259 4.165836 4.695164 4.192883 5.161623 35 H 4.560452 3.809864 4.072292 5.582873 4.971207 36 H 3.376470 2.978584 5.339537 4.162207 3.832171 37 H 4.562153 4.610647 4.326324 5.529883 5.567499 38 H 3.982751 2.872304 4.854442 5.031117 4.184331 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335981 4.593892 7.095310 3.970974 5.093085 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474719 4.613425 7.991501 5.950028 5.147261 45 H 9.242328 9.483054 2.740984 10.614337 10.832010 46 H 7.264331 6.481480 2.664157 8.516896 7.845686 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686981 8.682657 4.627605 10.907027 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844022 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229351 7.989415 0.000000 26 C 8.942872 3.031957 11.056214 1.403336 9.161434 27 C 7.959600 3.767479 9.665126 1.403399 7.749020 28 C 9.986199 4.413396 12.144654 2.424900 9.992343 29 C 9.112891 4.950854 10.887351 2.425464 8.710081 30 C 10.065845 5.213672 12.071546 2.799734 9.789923 31 C 11.299314 6.618850 13.330885 4.228608 10.873296 32 H 4.795745 4.234698 4.850846 5.688860 5.923268 33 H 3.249444 3.771207 6.102927 4.611378 3.889072 34 H 2.646912 4.481984 5.145509 5.960049 4.132204 35 H 6.301964 4.868511 5.727055 4.860583 6.450385 36 H 5.962358 5.803520 4.328057 6.373979 6.413518 37 H 6.875238 4.699524 5.950568 5.373735 7.496197 38 H 3.673775 5.579373 5.080083 5.528076 3.133725 39 H 4.563261 7.204537 3.375758 7.307360 4.117120 40 H 4.626085 8.524119 2.163803 9.959943 5.920988 41 H 5.528890 9.387546 2.146254 9.745195 5.216008 42 H 1.080780 6.910113 4.801626 8.229452 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478228 5.777499 8.570721 1.081153 45 H 9.127110 2.741348 11.320249 2.164144 9.570440 46 H 7.298283 4.026473 8.742695 2.147549 6.978056 47 H 10.871466 5.079608 13.145594 3.409910 10.937028 48 H 9.411633 5.892243 11.021973 3.410703 8.778591 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716856 4.881184 6.806510 6.119042 6.982104 34 H 7.005533 6.401307 8.222845 7.713000 8.537699 35 H 6.182639 4.658023 7.120295 5.838358 6.975626 36 H 7.659279 6.337885 8.712958 7.571454 8.677666 37 H 6.512126 5.578436 7.609186 6.822844 7.747769 38 H 6.868405 5.147595 7.712172 6.221550 7.433793 39 H 8.701828 6.876633 9.572255 7.940958 9.237191 40 H 11.144832 10.183111 12.369359 11.506589 12.538439 41 H 11.132188 9.361908 12.046642 10.424369 11.727794 42 H 9.263508 8.506339 10.389208 9.717935 10.598535 43 H 2.930089 4.310250 4.261864 5.311690 5.293935 44 H 9.745319 8.179837 10.467799 9.021987 10.139125 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295797 3.306841 0.000000 34 H 9.899878 2.580934 1.778833 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524236 1.775893 37 H 9.054259 2.485512 4.903850 4.855916 1.774415 38 H 8.597644 4.033055 2.560415 3.472968 3.480696 39 H 10.376849 4.299988 4.507260 4.624590 3.483929 40 H 13.887850 4.520674 6.126480 4.665781 6.465090 41 H 12.858141 5.798297 6.571791 6.165770 5.526651 42 H 11.880087 4.722932 3.644497 2.545669 6.708012 43 H 6.628313 5.173743 4.587989 5.247682 5.931137 44 H 11.127816 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935897 7.032748 6.641478 46 H 4.599187 5.558214 4.377814 5.886604 3.815838 47 H 2.672599 8.958694 7.704850 9.070991 8.136033 48 H 2.673289 8.038516 6.602140 8.237551 6.064595 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115727 4.659053 2.402307 0.000000 40 H 4.978530 6.192725 6.007487 4.954014 0.000000 41 H 4.495354 6.265496 4.738738 2.502601 4.302423 42 H 6.196407 7.013962 4.498288 5.230504 4.220451 43 H 6.849894 5.676924 6.556538 8.259585 9.368179 44 H 7.089115 8.242354 3.652965 4.475306 6.711766 45 H 7.968177 6.712072 7.407115 9.221826 11.202935 46 H 5.510525 4.979312 4.222166 5.847608 9.407392 47 H 9.698082 8.517416 8.749442 10.635280 13.285137 48 H 7.819000 7.243602 6.302780 7.904249 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430396 7.574255 0.000000 44 H 5.422330 4.165623 9.274276 0.000000 45 H 11.588946 9.326873 2.285491 10.236653 0.000000 46 H 8.331786 7.908010 4.774918 7.380502 4.298010 47 H 13.104221 11.229852 4.720159 11.421557 2.460728 48 H 10.349789 10.106372 6.331259 8.969597 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570128741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027161459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2987 209. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000803 -0.000001326 -0.000001149 2 9 0.000000572 -0.000000850 0.000000644 3 9 -0.000000662 0.000000892 0.000001924 4 8 -0.000000330 0.000000702 0.000000282 5 7 0.000000263 -0.000000378 0.000001652 6 7 0.000000085 -0.000000132 -0.000000950 7 7 -0.000000256 -0.000000132 0.000001769 8 7 -0.000000020 -0.000000469 0.000002587 9 7 -0.000000600 0.000000683 -0.000002448 10 6 -0.000000069 0.000000005 0.000000653 11 6 0.000000132 -0.000000017 -0.000000528 12 6 0.000000488 -0.000000511 0.000000849 13 6 -0.000000162 0.000000348 0.000000738 14 6 -0.000000378 0.000000390 -0.000001001 15 6 0.000000310 -0.000000598 -0.000000862 16 6 0.000000217 -0.000000212 0.000001240 17 6 -0.000000667 0.000001005 0.000001020 18 6 0.000000350 -0.000000612 -0.000001371 19 6 -0.000000113 0.000000026 0.000001232 20 6 -0.000000863 0.000001163 0.000001512 21 6 0.000000919 -0.000000527 0.000002711 22 6 0.000000877 -0.000001389 -0.000001503 23 6 -0.000000097 0.000000792 0.000001592 24 6 0.000000137 -0.000000382 -0.000001667 25 6 0.000000277 0.000000646 0.000003449 26 6 0.000000472 -0.000000771 -0.000002146 27 6 -0.000000312 0.000000362 -0.000001376 28 6 0.000000170 -0.000000526 -0.000002311 29 6 -0.000000430 0.000000582 -0.000001546 30 6 -0.000000201 0.000000180 -0.000002071 31 6 -0.000000398 0.000000488 -0.000002290 32 1 0.000000312 -0.000000528 -0.000000464 33 1 0.000000407 -0.000000585 0.000000698 34 1 0.000000655 -0.000001074 0.000000805 35 1 -0.000000598 0.000000868 -0.000001051 36 1 -0.000000530 0.000000713 -0.000000766 37 1 -0.000000270 0.000000297 -0.000001677 38 1 -0.000000358 0.000000719 0.000001045 39 1 -0.000000851 0.000001343 0.000001014 40 1 0.000000337 -0.000000362 0.000001480 41 1 -0.000001073 0.000001745 0.000001695 42 1 0.000000738 -0.000001070 0.000002417 43 1 0.000001140 -0.000001758 -0.000001700 44 1 -0.000000312 0.000000622 0.000003285 45 1 0.000000744 -0.000001335 -0.000002260 46 1 -0.000000450 0.000000652 -0.000001065 47 1 0.000000423 -0.000000830 -0.000002652 48 1 -0.000000828 0.000001150 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003449 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000059 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= -6.82D-11 DEPred=-2.04D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.91055020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00493 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00001 0.00001 -1.01380 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0.00001 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.346391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645150 2.625602 2 9 0 -3.560378 -0.997021 1.758470 3 9 0 -6.956545 -0.901350 -1.468926 4 8 0 -0.770053 0.266315 -1.211795 5 7 0 -2.127405 1.985369 0.758422 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847144 2.694277 -0.356595 8 7 0 -3.715105 3.485912 0.629571 9 7 0 8.604791 0.948131 -1.738046 10 6 0 -1.495739 -0.219751 -0.106958 11 6 0 -0.874994 -1.587794 0.300830 12 6 0 -1.371144 0.792300 1.060029 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802834 -2.540074 -0.894115 15 6 0 0.486433 -1.413605 0.912338 16 6 0 -3.933700 -0.792076 0.472936 17 6 0 -3.419125 -0.218010 -1.772633 18 6 0 2.652039 -0.969282 1.079841 19 6 0 -5.274921 -0.960544 0.168022 20 6 0 -4.754769 -0.376497 -2.130774 21 6 0 -3.248255 2.459388 1.322237 22 6 0 2.407035 -1.242441 2.403199 23 6 0 -5.662754 -0.745290 -1.148028 24 6 0 3.938451 -0.572861 0.494679 25 6 0 -2.827829 3.582712 -0.387843 26 6 0 5.135990 -0.650151 1.222194 27 6 0 3.975492 -0.100823 -0.826433 28 6 0 6.337635 -0.258618 0.653759 29 6 0 5.171999 0.291894 -1.406224 30 6 0 6.360791 0.216252 -0.666390 31 6 0 7.597630 0.619499 -1.257408 32 1 0 -1.535690 -2.012697 1.063691 33 1 0 -0.318976 1.059875 1.182448 34 1 0 -1.749375 0.384432 1.996071 35 1 0 -0.130773 -2.138369 -1.653798 36 1 0 -1.793462 -2.675403 -1.336222 37 1 0 -0.427961 -3.516456 -0.576252 38 1 0 -0.979126 1.217305 -1.286387 39 1 0 -2.687004 0.064191 -2.521125 40 1 0 -5.989051 -1.246845 0.931399 41 1 0 -5.092941 -0.218772 -3.149152 42 1 0 -3.672741 2.036743 2.221830 43 1 0 3.089898 -1.218588 3.241061 44 1 0 -2.894402 4.325747 -1.170376 45 1 0 5.135250 -1.030822 2.238658 46 1 0 3.048564 -0.045076 -1.387211 47 1 0 7.260732 -0.322614 1.220840 48 1 0 5.194266 0.659052 -2.427343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550905 4.266662 6.300971 0.000000 5 N 4.998594 3.456612 6.051018 2.946066 0.000000 6 N 2.562269 5.329822 8.685255 3.058427 4.811616 7 N 5.874086 4.586322 6.346006 2.790428 1.350688 8 N 7.092975 4.625478 5.844544 4.736007 2.188384 9 N 9.346484 12.806271 15.673167 9.414325 11.067440 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370911 2.395155 3.813845 12 C 3.594513 2.912428 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952456 4.125685 6.394059 2.824503 4.996500 15 C 1.749860 4.155257 7.831395 2.985437 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325419 17 C 6.230565 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249435 9.941112 4.299885 5.628175 19 C 6.549092 2.338913 2.347543 4.868564 4.351303 20 C 7.389892 4.115561 2.358248 4.139528 4.563870 21 C 5.881057 3.497783 5.730320 4.168017 1.341225 22 C 1.713114 6.007157 10.138359 5.043651 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616398 11.075405 5.078020 6.588529 25 C 7.018639 5.110504 6.190464 3.988963 2.087109 26 C 4.704941 8.719790 12.390909 6.453337 7.740669 27 C 4.966001 8.017121 10.980121 4.775300 6.641484 28 C 6.079131 9.986806 13.477912 7.367162 8.758044 29 C 6.285008 9.377153 12.187262 5.945287 7.799670 30 C 6.760637 10.285017 13.388223 7.151846 8.786884 31 C 8.185518 11.670896 14.634949 8.375258 10.025242 32 H 2.798282 2.369320 6.085631 3.310277 4.053128 33 H 3.249192 3.881921 7.411714 2.562344 2.075271 34 H 3.285827 2.290109 6.385457 3.356103 2.058563 35 H 4.398227 4.970758 6.939421 2.527163 5.177892 36 H 4.823023 3.939045 5.460980 3.117139 5.120727 37 H 3.893254 4.648712 7.089292 3.851013 5.910969 38 H 5.148874 4.564784 6.344412 0.976553 2.467734 39 H 6.424232 4.494874 4.502041 2.330215 3.841811 40 H 6.966786 2.577772 2.610933 5.841307 5.038793 41 H 8.342803 5.199921 2.600402 4.761935 5.377898 42 H 5.774133 3.071002 5.747819 4.832162 2.128912 43 H 2.450279 6.817135 11.100253 6.077177 6.606745 44 H 7.961952 6.111753 6.626664 4.581873 3.128245 45 H 4.438191 8.708942 12.648101 6.961379 8.002166 46 H 4.890284 7.381031 10.042016 3.835306 5.959622 47 H 6.784024 10.855427 14.481048 8.411781 9.678726 48 H 7.108606 9.844156 12.288028 6.099582 8.094138 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976974 2.255768 0.000000 9 N 7.602105 10.686458 12.799444 0.000000 10 C 3.187323 2.945737 4.381781 10.297820 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560153 2.418867 3.596526 10.362084 1.549719 13 C 4.629036 3.311612 4.122966 11.725934 1.531753 14 C 3.005543 5.364508 6.864070 10.068922 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498525 4.146866 4.286432 12.850312 2.570504 17 C 5.439021 3.599681 4.424616 12.080382 2.544384 18 C 1.375573 5.977262 7.784088 6.859462 4.378853 19 C 6.829906 5.038114 4.734663 14.139397 3.860908 20 C 6.781400 4.586027 4.859898 13.430812 3.839489 21 C 6.055163 2.199263 1.323437 12.334663 3.505952 22 C 2.314530 6.419677 7.936226 7.769214 4.751676 23 C 7.359308 5.197679 4.985606 14.379799 4.327128 24 C 2.448262 6.698655 8.664223 5.391957 5.478784 25 C 6.425582 1.323645 1.353425 11.809694 4.038823 26 C 3.733888 7.902021 9.787753 4.832195 6.777294 27 C 2.826347 6.475834 8.609872 4.833400 5.519615 28 C 4.869044 8.759624 10.727519 3.509554 7.870321 29 C 4.210437 7.492766 9.660581 3.510671 6.812386 30 C 5.062384 8.579439 10.672107 2.592225 7.888480 31 C 6.457101 9.711845 11.821801 1.163351 9.204196 32 H 3.327824 4.926440 5.930684 10.929116 2.141651 33 H 2.984692 2.715736 4.210109 9.390175 2.164436 34 H 4.006451 3.298482 3.917984 11.021349 2.202749 35 H 2.762027 5.289909 7.049380 9.265185 2.817257 36 H 4.038947 5.458572 6.746767 11.018853 2.762237 37 H 3.254822 6.374601 7.828952 10.142628 3.496949 38 H 3.747757 1.949209 4.037705 9.598328 1.929526 39 H 5.196234 3.508263 4.763618 11.353378 2.707017 40 H 7.574466 5.860611 5.259365 14.997468 4.724718 41 H 7.517733 5.178748 5.468260 13.819578 4.711137 42 H 6.390435 3.226984 2.153410 12.946176 3.905683 43 H 3.358199 7.254517 8.675267 7.739523 5.764978 44 H 7.139361 2.102542 2.149113 11.998416 4.873261 45 H 4.092919 8.328597 10.065726 5.636324 7.080238 46 H 2.449514 5.703874 7.891926 5.655193 4.724430 47 H 5.836261 9.723340 11.632862 3.489455 8.857167 48 H 4.844467 7.616534 9.834264 3.491472 7.135309 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837532 4.485192 17 C 3.556425 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736306 4.795438 2.440053 4.672064 6.148685 21 C 4.801596 2.524180 3.399582 5.990570 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186960 6.519529 24 C 4.923101 5.511360 6.978101 5.317750 3.577390 25 C 5.569737 3.464775 4.004754 6.468805 6.134981 26 C 6.153049 6.667065 8.284596 6.581808 4.721997 27 C 5.197019 5.739592 6.963614 5.365344 4.113424 28 C 7.342567 7.790684 9.377594 7.654231 5.969709 29 C 6.558459 7.010387 8.228368 6.631812 5.498999 30 C 7.519752 7.943246 9.356026 7.678978 6.297372 31 C 8.893008 9.264949 10.649469 8.982353 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615291 34 H 2.743731 1.088849 2.863488 4.219225 3.066961 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781911 3.728799 39 H 3.738431 3.884108 2.130352 3.602702 4.903393 40 H 5.164053 5.049724 3.426894 5.648167 6.477658 41 H 5.618512 5.708874 3.426470 5.373887 7.003767 42 H 4.965369 2.862825 3.707347 6.236404 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419690 4.447502 4.797098 7.182651 6.979105 45 H 6.339434 6.859016 8.567874 6.881348 4.849448 46 H 4.541339 5.120937 6.101626 4.615346 3.704769 47 H 8.284753 8.705066 10.370769 8.626196 6.868520 48 H 7.023329 7.435329 8.466936 6.967811 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429747 4.095836 6.828470 4.139508 4.715412 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083152 25 C 4.593763 4.088125 7.273493 5.190224 4.735635 26 C 9.101693 9.074455 2.508410 10.468749 10.447220 27 C 8.044968 7.455828 2.477827 9.343350 8.831464 28 C 10.286769 10.054024 3.777593 11.643887 11.437174 29 C 9.360555 8.614039 3.757829 10.638844 9.975593 30 C 10.406312 9.851858 4.267277 11.724798 11.227263 31 C 11.745561 11.060550 5.696124 13.047259 12.423226 32 H 2.754879 3.848761 4.315791 3.986364 4.821227 33 H 4.123028 4.469498 3.599297 5.447251 5.719866 34 H 2.911252 4.165829 4.695153 4.192875 5.161614 35 H 4.560456 3.809877 4.072295 5.582881 4.971221 36 H 3.376476 2.978592 5.339540 4.162217 3.832182 37 H 4.562155 4.610655 4.326331 5.529888 5.567509 38 H 3.982755 2.872309 4.854436 5.031122 4.184337 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403966 1.084588 42 H 3.336007 4.593905 7.095292 3.970999 5.093100 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474735 4.613434 7.991484 5.950047 5.147273 45 H 9.242328 9.483061 2.740982 10.614337 10.832015 46 H 7.264308 6.481470 2.664158 8.516879 7.845682 47 H 11.229206 11.091942 4.655976 12.595951 12.474313 48 H 9.686958 8.682648 4.627605 10.907011 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711897 8.830621 0.000000 24 C 7.843987 2.536931 9.742246 0.000000 25 C 2.088776 7.646949 5.229367 7.989380 0.000000 26 C 8.942864 3.031959 11.056215 1.403336 9.161428 27 C 7.959521 3.767475 9.665120 1.403399 7.748933 28 C 9.986176 4.413396 12.144654 2.424900 9.992321 29 C 9.112804 4.950849 10.887346 2.425463 8.709985 30 C 10.065786 5.213669 12.071544 2.799734 9.789861 31 C 11.299247 6.618847 13.330881 4.228607 10.873223 32 H 4.795755 4.234697 4.850843 5.688860 5.923274 33 H 3.249439 3.771211 6.102926 4.611349 3.889070 34 H 2.646911 4.481988 5.145500 5.960030 4.132204 35 H 6.301972 4.868509 5.727067 4.860592 6.450390 36 H 5.962374 5.803518 4.328068 6.373987 6.413528 37 H 6.875248 4.699519 5.950576 5.373751 7.496203 38 H 3.673777 5.579379 5.080088 5.528060 3.133726 39 H 4.563266 7.204547 3.375758 7.307365 4.117124 40 H 4.626108 8.524111 2.163803 9.959933 5.921008 41 H 5.528899 9.387553 2.146254 9.745201 5.216018 42 H 1.080780 6.910110 4.801645 8.229419 3.148696 43 H 7.575063 1.081149 9.802909 2.946119 8.440434 44 H 3.133947 8.478231 5.777515 8.570686 1.081153 45 H 9.127133 2.741352 11.320250 2.164144 9.570467 46 H 7.298176 4.026469 8.742686 2.147550 6.977935 47 H 10.871460 5.079609 13.145596 3.409909 10.937025 48 H 9.411520 5.892237 11.021965 3.410703 8.778460 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716855 4.881114 6.806498 6.118973 6.982062 34 H 7.005534 6.401258 8.222837 7.712950 8.537668 35 H 6.182630 4.658061 7.120294 5.838396 6.975644 36 H 7.659272 6.337915 8.712957 7.571486 8.677683 37 H 6.512117 5.578488 7.609187 6.822898 7.747798 38 H 6.868407 5.147548 7.712166 6.221502 7.433766 39 H 8.701837 6.876632 9.572263 7.940957 9.237194 40 H 11.144825 10.183096 12.369351 11.506573 12.538427 41 H 11.132196 9.361913 12.046651 10.424374 11.727801 42 H 9.263499 8.506266 10.389185 9.717855 10.598479 43 H 2.930092 4.310241 4.261863 5.311681 5.293928 44 H 9.745315 8.179747 10.467778 9.021886 10.139060 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295751 3.306840 0.000000 34 H 9.899843 2.580934 1.778833 0.000000 35 H 8.215301 3.061753 4.278841 4.722917 0.000000 36 H 9.952648 2.503040 4.740265 4.524236 1.775893 37 H 9.054292 2.485512 4.903847 4.855915 1.774415 38 H 8.597613 4.033055 2.560415 3.472966 3.480696 39 H 10.376852 4.299988 4.507261 4.624583 3.483942 40 H 13.887836 4.520669 6.126477 4.665773 6.465097 41 H 12.858149 5.798297 6.571792 6.165762 5.526668 42 H 11.880023 4.722947 3.644492 2.545670 6.708024 43 H 6.628306 5.173742 4.587995 5.247688 5.931134 44 H 11.127739 6.856604 4.778548 5.183767 7.046712 45 H 4.583596 6.844419 5.935923 7.032770 6.641451 46 H 4.599186 5.558222 4.377715 5.886535 3.815904 47 H 2.672600 8.958689 7.704851 9.070994 8.136022 48 H 2.673288 8.038524 6.602052 8.237485 6.064650 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115733 4.659061 2.402311 0.000000 40 H 4.978539 6.192727 6.007492 4.954014 0.000000 41 H 4.495366 6.265507 4.738744 2.502602 4.302423 42 H 6.196429 7.013978 4.498291 5.230512 4.220479 43 H 6.849892 5.676918 6.556547 8.259595 9.368171 44 H 7.089123 8.242358 3.652965 4.475309 6.711787 45 H 7.968153 6.712035 7.407132 9.221836 11.202931 46 H 5.510575 4.979393 4.222091 5.847601 9.407373 47 H 9.698073 8.517404 8.749445 10.635290 13.285132 48 H 7.819046 7.243676 6.302713 7.904244 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422341 4.165623 9.274280 0.000000 45 H 11.588953 9.326894 2.285505 10.236682 0.000000 46 H 8.331789 7.907913 4.774908 7.380376 4.298010 47 H 13.104231 11.229844 4.720161 11.421556 2.460729 48 H 10.349793 10.106268 6.331247 8.969458 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572696178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029729461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2611 2173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3131 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000965 -0.000001479 -0.000001037 2 9 0.000000623 -0.000000847 0.000000844 3 9 -0.000000351 0.000000941 0.000002002 4 8 -0.000000478 0.000000556 0.000000604 5 7 0.000000414 -0.000000342 0.000001933 6 7 0.000000060 -0.000000240 -0.000001200 7 7 0.000000144 0.000000590 0.000002409 8 7 0.000000666 -0.000000013 0.000003700 9 7 -0.000000535 0.000000698 -0.000002464 10 6 0.000000009 0.000000162 0.000000173 11 6 0.000000024 -0.000000302 -0.000000473 12 6 0.000000295 -0.000000567 0.000000984 13 6 -0.000000145 0.000000246 0.000000937 14 6 -0.000000338 0.000000562 -0.000001041 15 6 0.000000268 -0.000000397 -0.000000901 16 6 0.000000085 -0.000000119 0.000000680 17 6 -0.000000543 0.000000971 0.000001164 18 6 0.000000388 -0.000000668 -0.000001420 19 6 0.000000212 0.000000017 0.000001465 20 6 -0.000000597 0.000001257 0.000001430 21 6 0.000000090 -0.000000731 0.000002120 22 6 0.000000742 -0.000001254 -0.000001420 23 6 -0.000000743 0.000000634 0.000001596 24 6 0.000000191 -0.000000346 -0.000001603 25 6 -0.000000369 -0.000000171 0.000002239 26 6 0.000000356 -0.000000772 -0.000002036 27 6 -0.000000230 0.000000279 -0.000001427 28 6 0.000000296 -0.000000481 -0.000002299 29 6 -0.000000518 0.000000615 -0.000001684 30 6 -0.000000231 0.000000188 -0.000002047 31 6 -0.000000422 0.000000435 -0.000002268 32 1 0.000000350 -0.000000538 -0.000000524 33 1 0.000000486 -0.000000667 0.000000675 34 1 0.000000769 -0.000000944 0.000000860 35 1 -0.000000626 0.000000832 -0.000001041 36 1 -0.000000499 0.000000736 -0.000000736 37 1 -0.000000272 0.000000294 -0.000001644 38 1 -0.000000468 0.000000636 0.000000941 39 1 -0.000000870 0.000001387 0.000000954 40 1 0.000000267 -0.000000355 0.000001408 41 1 -0.000001091 0.000001748 0.000001646 42 1 0.000000923 -0.000001111 0.000002299 43 1 0.000001059 -0.000001800 -0.000001652 44 1 -0.000000275 0.000000709 0.000003279 45 1 0.000000782 -0.000001267 -0.000002316 46 1 -0.000000491 0.000000624 -0.000001042 47 1 0.000000426 -0.000000814 -0.000002654 48 1 -0.000000798 0.000001109 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001117 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 0.000000063 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= 7.87D-11 DEPred=-2.35D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.78243294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.531335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645123 2.625603 2 9 0 -3.560387 -0.997029 1.758462 3 9 0 -6.956532 -0.901360 -1.468957 4 8 0 -0.770051 0.266347 -1.211775 5 7 0 -2.127427 1.985370 0.758455 6 7 0 1.553468 -1.072884 0.258502 7 7 0 -1.847167 2.694296 -0.356550 8 7 0 -3.715153 3.485886 0.629604 9 7 0 8.604811 0.948063 -1.738072 10 6 0 -1.495740 -0.219736 -0.106948 11 6 0 -0.874989 -1.587779 0.300827 12 6 0 -1.371156 0.792304 1.060050 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802823 -2.540048 -0.894128 15 6 0 0.486437 -1.413590 0.912337 16 6 0 -3.933702 -0.792079 0.472926 17 6 0 -3.419114 -0.217994 -1.772635 18 6 0 2.652045 -0.969270 1.079840 19 6 0 -5.274919 -0.960554 0.168002 20 6 0 -4.754755 -0.376487 -2.130787 21 6 0 -3.248295 2.459361 1.322260 22 6 0 2.407037 -1.242417 2.403199 23 6 0 -5.662745 -0.745293 -1.148050 24 6 0 3.938460 -0.572861 0.494675 25 6 0 -2.827871 3.582710 -0.387803 26 6 0 5.135990 -0.650097 1.222210 27 6 0 3.975512 -0.100892 -0.826461 28 6 0 6.337638 -0.258581 0.653768 29 6 0 5.172022 0.291808 -1.406258 30 6 0 6.360805 0.216218 -0.666406 31 6 0 7.597648 0.619446 -1.257430 32 1 0 -1.535683 -2.012693 1.063684 33 1 0 -0.318991 1.059887 1.182473 34 1 0 -1.749383 0.384424 1.996090 35 1 0 -0.130765 -2.138332 -1.653807 36 1 0 -1.793451 -2.675377 -1.336235 37 1 0 -0.427945 -3.516431 -0.576274 38 1 0 -0.979135 1.217334 -1.286362 39 1 0 -2.686991 0.064218 -2.521121 40 1 0 -5.989052 -1.246864 0.931372 41 1 0 -5.092921 -0.218757 -3.149166 42 1 0 -3.672782 2.036696 2.221844 43 1 0 3.089897 -1.218563 3.241063 44 1 0 -2.894448 4.325754 -1.170328 45 1 0 5.135243 -1.030710 2.238695 46 1 0 3.048590 -0.045186 -1.387254 47 1 0 7.260729 -0.322535 1.220865 48 1 0 5.194297 0.658911 -2.427397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550891 4.266661 6.300970 0.000000 5 N 4.998576 3.456601 6.051018 2.946068 0.000000 6 N 2.562269 5.329835 8.685254 3.058431 4.811638 7 N 5.874069 4.586314 6.346006 2.790434 1.350688 8 N 7.092959 4.625452 5.844521 4.736004 2.188384 9 N 9.346486 12.806294 15.673168 9.414339 11.067502 10 C 3.817423 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594497 2.912425 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423248 2.826810 14 C 3.952464 4.125687 6.394048 2.824505 4.996500 15 C 1.749860 4.155266 7.831394 2.985432 4.290559 16 C 5.230962 1.354241 3.594490 3.737267 3.325413 17 C 6.230558 3.618770 3.615595 2.750761 3.595787 18 C 2.537308 6.249448 9.941113 4.299882 5.628191 19 C 6.549096 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563873 21 C 5.881042 3.497757 5.730302 4.168013 1.341226 22 C 1.713114 6.007166 10.138360 5.043639 5.803892 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616415 11.075405 5.078023 6.588559 25 C 7.018622 5.110483 6.190446 3.988961 2.087109 26 C 4.704941 8.719799 12.390908 6.453331 7.740671 27 C 4.966003 8.017147 10.980124 4.775322 6.641560 28 C 6.079132 9.986819 13.477911 7.367160 8.758059 29 C 6.285011 9.377180 12.187263 5.945309 7.799750 30 C 6.760639 10.285037 13.388223 7.151856 8.786934 31 C 8.185521 11.670918 14.634949 8.375270 10.025299 32 H 2.798285 2.369328 6.085633 3.310276 4.053126 33 H 3.249174 3.881922 7.411715 2.562339 2.075271 34 H 3.285809 2.290112 6.385467 3.356103 2.058563 35 H 4.398233 4.970760 6.939406 2.527165 5.177894 36 H 4.823029 3.939043 5.460966 3.117143 5.120726 37 H 3.893269 4.648716 7.089282 3.851014 5.910969 38 H 5.148861 4.564780 6.344405 0.976553 2.467738 39 H 6.424223 4.494874 4.502040 2.330215 3.841817 40 H 6.966793 2.577773 2.610933 5.841306 5.038788 41 H 8.342798 5.199921 2.600403 4.761934 5.377902 42 H 5.774118 3.070968 5.747799 4.832155 2.128911 43 H 2.450278 6.817144 11.100254 6.077164 6.606739 44 H 7.961935 6.111734 6.626645 4.581873 3.128245 45 H 4.438191 8.708945 12.648100 6.961365 8.002139 46 H 4.890286 7.381064 10.042020 3.835344 5.959730 47 H 6.784024 10.855436 14.481045 8.411774 9.678725 48 H 7.108609 9.844188 12.288031 6.099614 8.094245 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602104 10.686524 12.799530 0.000000 10 C 3.187332 2.945740 4.381774 10.297837 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560173 2.418867 3.596525 10.362127 1.549720 13 C 4.629040 3.311614 4.122950 11.725945 1.531752 14 C 3.005534 5.364513 6.864059 10.068900 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498532 4.146862 4.286408 12.850327 2.570504 17 C 5.439019 3.599687 4.424604 12.080384 2.544383 18 C 1.375573 5.977277 7.784108 6.859462 4.378856 19 C 6.829910 5.038111 4.734636 14.139408 3.860907 20 C 6.781397 4.586032 4.859882 13.430810 3.839489 21 C 6.055184 2.199263 1.323437 12.334739 3.505944 22 C 2.314529 6.419671 7.936227 7.769217 4.751672 23 C 7.359309 5.197680 4.985584 14.379803 4.327128 24 C 2.448262 6.698685 8.664262 5.391958 5.478793 25 C 6.425605 1.323645 1.353426 11.809776 4.038818 26 C 3.733892 7.902021 9.787762 4.832195 6.777294 27 C 2.826342 6.475916 8.609961 4.833400 5.519639 28 C 4.869046 8.759638 10.727545 3.509554 7.870324 29 C 4.210433 7.492853 9.660681 3.510672 6.812410 30 C 5.062384 8.579492 10.672174 2.592225 7.888494 31 C 6.457100 9.711906 11.821879 1.163351 9.204212 32 H 3.327824 4.926442 5.930674 10.929114 2.141651 33 H 2.984717 2.715733 4.210113 9.390225 2.164435 34 H 4.006468 3.298482 3.917984 11.021388 2.202751 35 H 2.762018 5.289915 7.049371 9.265162 2.817257 36 H 4.038940 5.458576 6.746750 11.018832 2.762237 37 H 3.254807 6.374606 7.828941 10.142592 3.496949 38 H 3.747771 1.949217 4.037704 9.598363 1.929525 39 H 5.196230 3.508273 4.763612 11.353376 2.707017 40 H 7.574472 5.860605 5.259335 14.997483 4.724718 41 H 7.517727 5.178754 5.468248 13.819570 4.711136 42 H 6.390453 3.226984 2.153410 12.946249 3.905672 43 H 3.358200 7.254508 8.675268 7.739531 5.764972 44 H 7.139384 2.102542 2.149113 11.998503 4.873257 45 H 4.092927 8.328566 10.065700 5.636322 7.080230 46 H 2.449504 5.703994 7.892047 5.655194 4.724466 47 H 5.836265 9.723337 11.632869 3.489454 8.857166 48 H 4.844462 7.616654 9.834396 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837529 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392002 5.858032 4.277850 2.217055 19 C 4.446397 4.371227 2.449705 4.860304 5.826878 20 C 4.736302 4.795441 2.440053 4.672053 6.148681 21 C 4.801588 2.524179 3.399567 5.990558 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186950 6.519529 24 C 4.923101 5.511383 6.978106 5.317740 3.577391 25 C 5.569733 3.464774 4.004741 6.468798 6.134983 26 C 6.153053 6.667066 8.284595 6.581816 4.722000 27 C 5.197015 5.739650 6.963628 5.365309 4.113421 28 C 7.342569 7.790695 9.377596 7.654232 5.969711 29 C 6.558454 7.010446 8.228383 6.631776 5.498997 30 C 7.519751 7.943283 9.356035 7.678960 6.297372 31 C 8.893007 9.264990 10.649479 8.982333 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615297 34 H 2.743733 1.088848 2.863495 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781911 3.728799 39 H 3.738428 3.884111 2.130352 3.602693 4.903387 40 H 5.164054 5.049726 3.426894 5.648163 6.477664 41 H 5.618508 5.708877 3.426470 5.373874 7.003761 42 H 4.965358 2.862823 3.707329 6.236387 5.560431 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979108 45 H 6.339443 6.858995 8.567869 6.881374 4.849455 46 H 4.541330 5.121020 6.101648 4.615289 3.704764 47 H 8.284757 8.705065 10.370767 8.626206 6.868523 48 H 7.023322 7.435406 8.466957 6.967762 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616026 6.749815 0.000000 19 C 1.385723 2.785943 7.979241 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429724 4.095825 6.828490 4.139485 4.715399 22 C 6.643322 7.240930 1.373288 8.005498 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707173 1.467795 9.227316 9.083149 25 C 4.593745 4.088115 7.273512 5.190203 4.735622 26 C 9.101697 9.074449 2.508411 10.468752 10.447214 27 C 8.044986 7.455833 2.477827 9.343363 8.831465 28 C 10.286775 10.054019 3.777594 11.643892 11.437169 29 C 9.360574 8.614044 3.757830 10.638857 9.975593 30 C 10.406325 9.851858 4.267278 11.724807 11.227260 31 C 11.745576 11.060551 5.696125 13.047269 12.423223 32 H 2.754884 3.848761 4.315791 3.986368 4.821228 33 H 4.123029 4.469498 3.599315 5.447253 5.719866 34 H 2.911260 4.165837 4.695164 4.192884 5.161623 35 H 4.560451 3.809863 4.072291 5.582873 4.971206 36 H 3.376470 2.978583 5.339537 4.162207 3.832170 37 H 4.562153 4.610646 4.326324 5.529883 5.567499 38 H 3.982750 2.872303 4.854443 5.031116 4.184331 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335979 4.593891 7.095311 3.970972 5.093085 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474718 4.613425 7.991502 5.950027 5.147260 45 H 9.242329 9.483053 2.740984 10.614338 10.832010 46 H 7.264331 6.481479 2.664157 8.516896 7.845686 47 H 11.229210 11.091935 4.655977 12.595954 12.474306 48 H 9.686981 8.682657 4.627605 10.907027 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711879 8.830622 0.000000 24 C 7.844024 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229350 7.989416 0.000000 26 C 8.942873 3.031957 11.056214 1.403336 9.161435 27 C 7.959603 3.767479 9.665126 1.403399 7.749023 28 C 9.986200 4.413396 12.144654 2.424900 9.992344 29 C 9.112894 4.950854 10.887351 2.425464 8.710085 30 C 10.065847 5.213672 12.071546 2.799734 9.789926 31 C 11.299316 6.618850 13.330884 4.228608 10.873298 32 H 4.795744 4.234698 4.850846 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611379 3.889072 34 H 2.646912 4.481984 5.145510 5.960050 4.132204 35 H 6.301964 4.868511 5.727054 4.860583 6.450385 36 H 5.962357 5.803520 4.328056 6.373979 6.413517 37 H 6.875237 4.699524 5.950568 5.373735 7.496197 38 H 3.673775 5.579373 5.080082 5.528077 3.133725 39 H 4.563261 7.204537 3.375758 7.307359 4.117120 40 H 4.626083 8.524119 2.163803 9.959944 5.920986 41 H 5.528889 9.387546 2.146254 9.745194 5.216007 42 H 1.080780 6.910114 4.801625 8.229453 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440431 44 H 3.133947 8.478228 5.777498 8.570723 1.081153 45 H 9.127110 2.741348 11.320249 2.164144 9.570440 46 H 7.298286 4.026474 8.742695 2.147549 6.978060 47 H 10.871467 5.079608 13.145594 3.409910 10.937029 48 H 9.411637 5.892243 11.021972 3.410703 8.778595 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716856 4.881186 6.806511 6.119043 6.982106 34 H 7.005533 6.401308 8.222846 7.713002 8.537700 35 H 6.182639 4.658022 7.120295 5.838356 6.975625 36 H 7.659279 6.337884 8.712958 7.571453 8.677666 37 H 6.512126 5.578434 7.609186 6.822843 7.747769 38 H 6.868405 5.147597 7.712172 6.221552 7.433794 39 H 8.701828 6.876633 9.572254 7.940957 9.237190 40 H 11.144832 10.183112 12.369360 11.506589 12.538440 41 H 11.132188 9.361908 12.046642 10.424368 11.727793 42 H 9.263509 8.506341 10.389209 9.717938 10.598537 43 H 2.930089 4.310250 4.261864 5.311691 5.293935 44 H 9.745320 8.179840 10.467801 9.021991 10.139128 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295799 3.306841 0.000000 34 H 9.899879 2.580934 1.778832 0.000000 35 H 8.215279 3.061753 4.278845 4.722919 0.000000 36 H 9.952628 2.503039 4.740266 4.524236 1.775893 37 H 9.054258 2.485512 4.903850 4.855916 1.774415 38 H 8.597645 4.033056 2.560415 3.472969 3.480696 39 H 10.376849 4.299988 4.507260 4.624590 3.483928 40 H 13.887850 4.520675 6.126480 4.665782 6.465090 41 H 12.858141 5.798297 6.571791 6.165771 5.526650 42 H 11.880089 4.722931 3.644498 2.545669 6.708011 43 H 6.628313 5.173743 4.587990 5.247681 5.931137 44 H 11.127819 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935897 7.032747 6.641478 46 H 4.599187 5.558213 4.377817 5.886605 3.815837 47 H 2.672599 8.958694 7.704850 9.070991 8.136033 48 H 2.673289 8.038516 6.602142 8.237552 6.064594 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115726 4.659052 2.402307 0.000000 40 H 4.978530 6.192725 6.007486 4.954014 0.000000 41 H 4.495353 6.265495 4.738737 2.502601 4.302423 42 H 6.196406 7.013961 4.498288 5.230504 4.220450 43 H 6.849894 5.676924 6.556539 8.259584 9.368180 44 H 7.089115 8.242353 3.652965 4.475306 6.711765 45 H 7.968178 6.712073 7.407115 9.221825 11.202935 46 H 5.510524 4.979310 4.222168 5.847607 9.407392 47 H 9.698082 8.517416 8.749442 10.635279 13.285138 48 H 7.818999 7.243600 6.302782 7.904249 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430396 7.574256 0.000000 44 H 5.422330 4.165623 9.274276 0.000000 45 H 11.588945 9.326873 2.285491 10.236653 0.000000 46 H 8.331786 7.908012 4.774918 7.380505 4.298010 47 H 13.104220 11.229853 4.720159 11.421558 2.460727 48 H 10.349788 10.106375 6.331259 8.969602 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570103490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027136175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000794 -0.000001319 -0.000001153 2 9 0.000000569 -0.000000848 0.000000620 3 9 -0.000000686 0.000000887 0.000001917 4 8 -0.000000307 0.000000723 0.000000262 5 7 0.000000248 -0.000000389 0.000001640 6 7 0.000000086 -0.000000124 -0.000000938 7 7 -0.000000269 -0.000000173 0.000001730 8 7 -0.000000058 -0.000000499 0.000002527 9 7 -0.000000606 0.000000681 -0.000002446 10 6 -0.000000082 -0.000000005 0.000000680 11 6 0.000000135 0.000000004 -0.000000532 12 6 0.000000498 -0.000000509 0.000000841 13 6 -0.000000181 0.000000350 0.000000739 14 6 -0.000000380 0.000000379 -0.000001000 15 6 0.000000320 -0.000000609 -0.000000858 16 6 0.000000227 -0.000000220 0.000001274 17 6 -0.000000675 0.000001005 0.000001013 18 6 0.000000340 -0.000000613 -0.000001371 19 6 -0.000000123 0.000000027 0.000001225 20 6 -0.000000877 0.000001158 0.000001512 21 6 0.000000972 -0.000000512 0.000002747 22 6 0.000000882 -0.000001396 -0.000001502 23 6 -0.000000060 0.000000804 0.000001594 24 6 0.000000138 -0.000000385 -0.000001669 25 6 0.000000306 0.000000695 0.000003514 26 6 0.000000485 -0.000000771 -0.000002149 27 6 -0.000000317 0.000000370 -0.000001381 28 6 0.000000162 -0.000000527 -0.000002313 29 6 -0.000000419 0.000000580 -0.000001537 30 6 -0.000000200 0.000000179 -0.000002074 31 6 -0.000000397 0.000000491 -0.000002291 32 1 0.000000307 -0.000000526 -0.000000460 33 1 0.000000402 -0.000000578 0.000000698 34 1 0.000000651 -0.000001084 0.000000800 35 1 -0.000000596 0.000000870 -0.000001050 36 1 -0.000000531 0.000000712 -0.000000767 37 1 -0.000000270 0.000000298 -0.000001678 38 1 -0.000000347 0.000000721 0.000001055 39 1 -0.000000852 0.000001338 0.000001017 40 1 0.000000340 -0.000000363 0.000001484 41 1 -0.000001074 0.000001746 0.000001697 42 1 0.000000729 -0.000001066 0.000002419 43 1 0.000001146 -0.000001754 -0.000001703 44 1 -0.000000313 0.000000618 0.000003284 45 1 0.000000740 -0.000001339 -0.000002257 46 1 -0.000000449 0.000000653 -0.000001066 47 1 0.000000422 -0.000000830 -0.000002652 48 1 -0.000000830 0.000001151 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000066 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= -5.50D-11 DEPred=-2.53D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.60173549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Quartic linear search produced a step of -0.13500. Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 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2.62443 R35 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 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-3.14102 D83 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 -0.00000 -0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 0.00000 0.00000 -0.00000 -0.00000 -3.12578 D87 3.12985 -0.00000 -0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96349 0.00000 0.00001 -0.00002 -0.00001 -2.96350 D90 0.18044 0.00000 0.00001 -0.00001 -0.00001 0.18044 D91 0.19364 0.00000 0.00001 -0.00002 -0.00001 0.19363 D92 -2.94561 0.00000 0.00001 -0.00002 -0.00001 -2.94562 D93 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D101 -3.13094 0.00000 0.00000 -0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 -0.00000 0.00000 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 0.00000 0.00000 3.12421 D112 -0.01093 -0.00000 -0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.910110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645137 2.625600 2 9 0 -3.560384 -0.997025 1.758464 3 9 0 -6.956535 -0.901355 -1.468949 4 8 0 -0.770051 0.266344 -1.211778 5 7 0 -2.127422 1.985370 0.758452 6 7 0 1.553466 -1.072884 0.258502 7 7 0 -1.847162 2.694293 -0.356556 8 7 0 -3.715147 3.485887 0.629598 9 7 0 8.604807 0.948080 -1.738066 10 6 0 -1.495739 -0.219737 -0.106950 11 6 0 -0.874990 -1.587781 0.300825 12 6 0 -1.371152 0.792303 1.060047 13 6 0 -2.971508 -0.418693 -0.465823 14 6 0 -0.802826 -2.540050 -0.894129 15 6 0 0.486436 -1.413594 0.912335 16 6 0 -3.933701 -0.792075 0.472929 17 6 0 -3.419117 -0.217995 -1.772634 18 6 0 2.652044 -0.969276 1.079839 19 6 0 -5.274920 -0.960549 0.168007 20 6 0 -4.754759 -0.376487 -2.130783 21 6 0 -3.248288 2.459363 1.322257 22 6 0 2.407038 -1.242432 2.403197 23 6 0 -5.662747 -0.745290 -1.148044 24 6 0 3.938458 -0.572863 0.494676 25 6 0 -2.827863 3.582710 -0.387808 26 6 0 5.135988 -0.650094 1.222212 27 6 0 3.975510 -0.100895 -0.826461 28 6 0 6.337635 -0.258573 0.653772 29 6 0 5.172020 0.291810 -1.406256 30 6 0 6.360802 0.216225 -0.666402 31 6 0 7.597644 0.619459 -1.257424 32 1 0 -1.535685 -2.012694 1.063682 33 1 0 -0.318986 1.059886 1.182467 34 1 0 -1.749378 0.384425 1.996087 35 1 0 -0.130768 -2.138335 -1.653808 36 1 0 -1.793454 -2.675379 -1.336236 37 1 0 -0.427948 -3.516433 -0.576275 38 1 0 -0.979132 1.217332 -1.286365 39 1 0 -2.686995 0.064214 -2.521122 40 1 0 -5.989052 -1.246857 0.931379 41 1 0 -5.092926 -0.218759 -3.149162 42 1 0 -3.672776 2.036701 2.221841 43 1 0 3.089899 -1.218585 3.241060 44 1 0 -2.894440 4.325752 -1.170334 45 1 0 5.135241 -1.030705 2.238698 46 1 0 3.048589 -0.045191 -1.387255 47 1 0 7.260725 -0.322524 1.220870 48 1 0 5.194295 0.658913 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998583 3.456600 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811633 7 N 5.874076 4.586313 6.346007 2.790432 1.350688 8 N 7.092966 4.625450 5.844518 4.736002 2.188384 9 N 9.346486 12.806289 15.673168 9.414335 11.067488 10 C 3.817426 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594504 2.912425 6.360881 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423249 2.826809 14 C 3.952461 4.125688 6.394050 2.824504 4.996499 15 C 1.749860 4.155264 7.831394 2.985433 4.290559 16 C 5.230962 1.354241 3.594490 3.737268 3.325413 17 C 6.230560 3.618770 3.615596 2.750762 3.595788 18 C 2.537308 6.249445 9.941113 4.299884 5.628189 19 C 6.549095 2.338913 2.347543 4.868564 4.351299 20 C 7.389889 4.115561 2.358248 4.139528 4.563874 21 C 5.881049 3.497756 5.730301 4.168012 1.341226 22 C 1.713114 6.007165 10.138360 5.043644 5.803897 23 C 7.500754 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616411 11.075406 5.078023 6.588553 25 C 7.018630 5.110483 6.190447 3.988960 2.087109 26 C 4.704941 8.719795 12.390908 6.453330 7.740663 27 C 4.966003 8.017144 10.980125 4.775321 6.641553 28 C 6.079132 9.986814 13.477911 7.367158 8.758049 29 C 6.285011 9.377176 12.187265 5.945307 7.799741 30 C 6.760639 10.285032 13.388224 7.151854 8.786924 31 C 8.185521 11.670912 14.634949 8.375267 10.025287 32 H 2.798284 2.369328 6.085632 3.310276 4.053126 33 H 3.249184 3.881921 7.411715 2.562338 2.075271 34 H 3.285814 2.290112 6.385467 3.356103 2.058564 35 H 4.398231 4.970760 6.939409 2.527164 5.177892 36 H 4.823027 3.939046 5.460969 3.117142 5.120726 37 H 3.893263 4.648718 7.089284 3.851013 5.910968 38 H 5.148866 4.564781 6.344409 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330217 3.841818 40 H 6.966791 2.577772 2.610933 5.841307 5.038788 41 H 8.342799 5.199921 2.600402 4.761935 5.377904 42 H 5.774125 3.070968 5.747798 4.832155 2.128911 43 H 2.450278 6.817144 11.100255 6.077170 6.606747 44 H 7.961943 6.111734 6.626645 4.581870 3.128245 45 H 4.438190 8.708941 12.648099 6.961364 8.002131 46 H 4.890287 7.381061 10.042022 3.835344 5.959725 47 H 6.784024 10.855430 14.481045 8.411772 9.678714 48 H 7.108609 9.844184 12.288032 6.099612 8.094235 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686509 12.799514 0.000000 10 C 3.187330 2.945738 4.381772 10.297833 0.000000 11 C 2.482803 4.439981 5.823804 10.022685 1.556649 12 C 3.560168 2.418866 3.596525 10.362117 1.549720 13 C 4.629039 3.311613 4.122947 11.725942 1.531752 14 C 3.005536 5.364511 6.864057 10.068904 2.546297 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146861 4.286406 12.850324 2.570504 17 C 5.439020 3.599687 4.424602 12.080384 2.544384 18 C 1.375573 5.977275 7.784106 6.859462 4.378856 19 C 6.829909 5.038111 4.734633 14.139405 3.860908 20 C 6.781398 4.586032 4.859879 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334724 3.505943 22 C 2.314529 6.419677 7.936233 7.769217 4.751675 23 C 7.359309 5.197680 4.985581 14.379802 4.327128 24 C 2.448262 6.698680 8.664256 5.391958 5.478792 25 C 6.425599 1.323645 1.353426 11.809759 4.038817 26 C 3.733892 7.902013 9.787753 4.832195 6.777292 27 C 2.826341 6.475909 8.609955 4.833400 5.519637 28 C 4.869046 8.759628 10.727534 3.509554 7.870322 29 C 4.210432 7.492844 9.660671 3.510671 6.812407 30 C 5.062384 8.579481 10.672163 2.592225 7.888491 31 C 6.457100 9.711893 11.821865 1.163351 9.204209 32 H 3.327824 4.926441 5.930672 10.929114 2.141651 33 H 2.984711 2.715732 4.210113 9.390213 2.164435 34 H 4.006461 3.298482 3.917985 11.021377 2.202751 35 H 2.762021 5.289912 7.049368 9.265167 2.817257 36 H 4.038942 5.458575 6.746748 11.018836 2.762237 37 H 3.254810 6.374604 7.828940 10.142598 3.496949 38 H 3.747767 1.949214 4.037702 9.598354 1.929526 39 H 5.196231 3.508274 4.763610 11.353377 2.707017 40 H 7.574471 5.860605 5.259333 14.997479 4.724718 41 H 7.517729 5.178756 5.468245 13.819573 4.711137 42 H 6.390448 3.226984 2.153410 12.946235 3.905672 43 H 3.358199 7.254517 8.675277 7.739531 5.764976 44 H 7.139378 2.102542 2.149113 11.998486 4.873256 45 H 4.092928 8.328559 10.065692 5.636322 7.080228 46 H 2.449503 5.703990 7.892043 5.655193 4.724465 47 H 5.836266 9.723326 11.632857 3.489454 8.857163 48 H 4.844461 7.616644 9.834386 3.491473 7.135338 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395166 3.837531 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887931 18 C 3.664612 4.392000 5.858033 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826877 20 C 4.736302 4.795442 2.440053 4.672054 6.148682 21 C 4.801587 2.524179 3.399566 5.990558 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072636 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511378 6.978106 5.317742 3.577391 25 C 5.569732 3.464774 4.004741 6.468796 6.134983 26 C 6.153054 6.667059 8.284594 6.581819 4.722000 27 C 5.197014 5.739644 6.963628 5.365310 4.113421 28 C 7.342569 7.790687 9.377594 7.654236 5.969712 29 C 6.558454 7.010438 8.228382 6.631779 5.498996 30 C 7.519751 7.943275 9.356033 7.678964 6.297372 31 C 8.893007 9.264980 10.649477 8.982337 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088849 2.863495 4.219225 3.066962 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416604 2.705444 3.781911 3.728799 39 H 3.738427 3.884112 2.130352 3.602692 4.903388 40 H 5.164054 5.049725 3.426894 5.648165 6.477662 41 H 5.618508 5.708878 3.426470 5.373875 7.003762 42 H 4.965358 2.862824 3.707328 6.236388 5.560431 43 H 4.949912 5.357375 7.149927 5.830898 3.498429 44 H 6.419686 4.447501 4.797086 7.182644 6.979107 45 H 6.339444 6.858988 8.567868 6.881378 4.849456 46 H 4.541329 5.121015 6.101648 4.615289 3.704763 47 H 8.284758 8.705056 10.370765 8.626210 6.868523 48 H 7.023321 7.435398 8.466955 6.967764 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429723 4.095825 6.828488 4.139484 4.715399 22 C 6.643322 7.240933 1.373288 8.005498 8.520456 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875241 7.707175 1.467795 9.227315 9.083150 25 C 4.593745 4.088115 7.273510 5.190204 4.735623 26 C 9.101695 9.074450 2.508411 10.468750 10.447215 27 C 8.044984 7.455835 2.477827 9.343363 8.831467 28 C 10.286772 10.054020 3.777594 11.643890 11.437170 29 C 9.360572 8.614045 3.757830 10.638856 9.975595 30 C 10.406322 9.851859 4.267278 11.724805 11.227262 31 C 11.745572 11.060551 5.696125 13.047267 12.423225 32 H 2.754883 3.848760 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599312 5.447252 5.719866 34 H 2.911259 4.165837 4.695160 4.192884 5.161624 35 H 4.560453 3.809864 4.072293 5.582875 4.971208 36 H 3.376473 2.978583 5.339537 4.162210 3.832171 37 H 4.562155 4.610646 4.326324 5.529885 5.567499 38 H 3.982752 2.872308 4.854442 5.031119 4.184335 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335978 4.593891 7.095309 3.970970 5.093084 43 H 7.561443 8.276811 2.219177 8.915180 9.544867 44 H 5.474718 4.613425 7.991501 5.950027 5.147261 45 H 9.242326 9.483054 2.740984 10.614335 10.832010 46 H 7.264331 6.481482 2.664157 8.516896 7.845688 47 H 11.229206 11.091935 4.655977 12.595951 12.474307 48 H 9.686979 8.682658 4.627605 10.907026 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845029 0.000000 23 C 4.711878 8.830622 0.000000 24 C 7.844017 2.536932 9.742248 0.000000 25 C 2.088776 7.646953 5.229350 7.989410 0.000000 26 C 8.942864 3.031956 11.056213 1.403336 9.161426 27 C 7.959596 3.767480 9.665126 1.403399 7.749017 28 C 9.986189 4.413396 12.144654 2.424900 9.992333 29 C 9.112884 4.950854 10.887352 2.425464 8.710074 30 C 10.065836 5.213672 12.071546 2.799734 9.789914 31 C 11.299303 6.618850 13.330884 4.228608 10.873283 32 H 4.795744 4.234698 4.850844 5.688860 5.923267 33 H 3.249444 3.771214 6.102927 4.611373 3.889071 34 H 2.646913 4.481985 5.145510 5.960044 4.132205 35 H 6.301962 4.868510 5.727056 4.860585 6.450383 36 H 5.962357 5.803519 4.328058 6.373981 6.413517 37 H 6.875237 4.699519 5.950569 5.373737 7.496196 38 H 3.673774 5.579377 5.080086 5.528073 3.133724 39 H 4.563261 7.204541 3.375758 7.307361 4.117121 40 H 4.626082 8.524118 2.163803 9.959941 5.920986 41 H 5.528889 9.387548 2.146254 9.745196 5.216009 42 H 1.080780 6.910119 4.801623 8.229448 3.148697 43 H 7.575072 1.081149 9.802910 2.946122 8.440440 44 H 3.133947 8.478235 5.777498 8.570717 1.081153 45 H 9.127102 2.741346 11.320248 2.164144 9.570431 46 H 7.298281 4.026475 8.742696 2.147549 6.978056 47 H 10.871455 5.079607 13.145593 3.409910 10.937016 48 H 9.411627 5.892243 11.021973 3.410703 8.778584 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716848 4.881179 6.806501 6.119034 6.982095 34 H 7.005525 6.401302 8.222836 7.712993 8.537691 35 H 6.182643 4.658024 7.120300 5.838360 6.975629 36 H 7.659282 6.337885 8.712961 7.571456 8.677670 37 H 6.512131 5.578436 7.609191 6.822846 7.747774 38 H 6.868401 5.147593 7.712166 6.221546 7.433788 39 H 8.701830 6.876635 9.572256 7.940959 9.237192 40 H 11.144829 10.183110 12.369357 11.506587 12.538437 41 H 11.132190 9.361911 12.046644 10.424371 11.727796 42 H 9.263501 8.506336 10.389199 9.717929 10.598527 43 H 2.930087 4.310251 4.261862 5.311691 5.293935 44 H 9.745311 8.179833 10.467789 9.021980 10.139116 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295787 3.306843 0.000000 34 H 9.899869 2.580934 1.778833 0.000000 35 H 8.215284 3.061753 4.278843 4.722918 0.000000 36 H 9.952632 2.503039 4.740266 4.524237 1.775893 37 H 9.054264 2.485513 4.903850 4.855916 1.774415 38 H 8.597637 4.033056 2.560412 3.472968 3.480695 39 H 10.376850 4.299986 4.507260 4.624591 3.483928 40 H 13.887847 4.520673 6.126479 4.665781 6.465092 41 H 12.858143 5.798296 6.571792 6.165772 5.526651 42 H 11.880077 4.722932 3.644499 2.545671 6.708011 43 H 6.628313 5.173742 4.587999 5.247685 5.931135 44 H 11.127804 6.856598 4.778548 5.183768 7.046705 45 H 4.583595 6.844429 5.935889 7.032739 6.641483 46 H 4.599186 5.558213 4.377811 5.886600 3.815837 47 H 2.672599 8.958695 7.704840 9.070981 8.136038 48 H 2.673289 8.038516 6.602132 8.237544 6.064596 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115724 4.659051 2.402312 0.000000 40 H 4.978533 6.192727 6.007488 4.954014 0.000000 41 H 4.495353 6.265495 4.738742 2.502602 4.302423 42 H 6.196407 7.013962 4.498288 5.230504 4.220448 43 H 6.849892 5.676919 6.556544 8.259589 9.368179 44 H 7.089113 8.242351 3.652964 4.475306 6.711765 45 H 7.968182 6.712078 7.407110 9.221827 11.202932 46 H 5.510524 4.979309 4.222165 5.847610 9.407392 47 H 9.698086 8.517423 8.749435 10.635281 13.285134 48 H 7.819001 7.243603 6.302776 7.904251 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430399 7.574263 0.000000 44 H 5.422331 4.165623 9.274286 0.000000 45 H 11.588947 9.326865 2.285487 10.236645 0.000000 46 H 8.331789 7.908009 4.774920 7.380501 4.298010 47 H 13.104223 11.229841 4.720157 11.421546 2.460727 48 H 10.349791 10.106367 6.331260 8.969590 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571248827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028281526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3422 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000893 -0.000001433 -0.000001083 2 9 0.000000588 -0.000000841 0.000000730 3 9 -0.000000559 0.000000917 0.000001949 4 8 -0.000000489 0.000000578 0.000000372 5 7 0.000000042 -0.000000384 0.000001784 6 7 0.000000061 -0.000000194 -0.000001087 7 7 -0.000000011 0.000000148 0.000001992 8 7 0.000000274 -0.000000356 0.000003147 9 7 -0.000000606 0.000000664 -0.000002442 10 6 -0.000000031 0.000000076 0.000000433 11 6 0.000000059 -0.000000107 -0.000000519 12 6 0.000000513 -0.000000498 0.000000905 13 6 -0.000000164 0.000000290 0.000000805 14 6 -0.000000343 0.000000431 -0.000001028 15 6 0.000000333 -0.000000541 -0.000000900 16 6 0.000000200 -0.000000163 0.000000933 17 6 -0.000000551 0.000001011 0.000001179 18 6 0.000000343 -0.000000679 -0.000001427 19 6 0.000000045 0.000000025 0.000001352 20 6 -0.000000710 0.000001211 0.000001448 21 6 0.000000664 -0.000000574 0.000002513 22 6 0.000000771 -0.000001256 -0.000001382 23 6 -0.000000384 0.000000702 0.000001644 24 6 0.000000209 -0.000000331 -0.000001625 25 6 -0.000000018 0.000000354 0.000002937 26 6 0.000000420 -0.000000849 -0.000002121 27 6 -0.000000313 0.000000408 -0.000001349 28 6 0.000000191 -0.000000513 -0.000002222 29 6 -0.000000497 0.000000584 -0.000001649 30 6 -0.000000253 0.000000170 -0.000002064 31 6 -0.000000275 0.000000527 -0.000002345 32 1 0.000000329 -0.000000509 -0.000000483 33 1 0.000000465 -0.000000647 0.000000743 34 1 0.000000653 -0.000001004 0.000000793 35 1 -0.000000622 0.000000842 -0.000001028 36 1 -0.000000502 0.000000725 -0.000000747 37 1 -0.000000270 0.000000290 -0.000001664 38 1 -0.000000412 0.000000688 0.000001012 39 1 -0.000000842 0.000001383 0.000000991 40 1 0.000000311 -0.000000362 0.000001445 41 1 -0.000001090 0.000001750 0.000001658 42 1 0.000000832 -0.000001068 0.000002287 43 1 0.000001099 -0.000001755 -0.000001686 44 1 -0.000000289 0.000000675 0.000003259 45 1 0.000000764 -0.000001312 -0.000002305 46 1 -0.000000469 0.000000620 -0.000001065 47 1 0.000000445 -0.000000820 -0.000002653 48 1 -0.000000804 0.000001126 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001111 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 0.000000029 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 4.55D-11 DEPred=-2.91D-12 R=-1.56D+01 Trust test=-1.56D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.33725351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00493 0.00000 0.00000 0.00001 0.00001 3.00494 D9 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 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0.00000 0.00000 0.02390 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-7.021489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645132 2.625603 2 9 0 -3.560383 -0.997028 1.758464 3 9 0 -6.956537 -0.901356 -1.468945 4 8 0 -0.770052 0.266333 -1.211783 5 7 0 -2.127419 1.985369 0.758440 6 7 0 1.553465 -1.072886 0.258504 7 7 0 -1.847159 2.694286 -0.356571 8 7 0 -3.715132 3.485899 0.629591 9 7 0 8.604803 0.948091 -1.738062 10 6 0 -1.495740 -0.219743 -0.106953 11 6 0 -0.874991 -1.587785 0.300829 12 6 0 -1.371152 0.792302 1.060041 13 6 0 -2.971508 -0.418699 -0.465824 14 6 0 -0.802828 -2.540060 -0.894121 15 6 0 0.486436 -1.413596 0.912338 16 6 0 -3.933701 -0.792079 0.472930 17 6 0 -3.419119 -0.218001 -1.772634 18 6 0 2.652042 -0.969274 1.079841 19 6 0 -5.274920 -0.960551 0.168009 20 6 0 -4.754761 -0.376491 -2.130782 21 6 0 -3.248277 2.459374 1.322251 22 6 0 2.407037 -1.242426 2.403200 23 6 0 -5.662748 -0.745292 -1.148041 24 6 0 3.938456 -0.572860 0.494677 25 6 0 -2.827853 3.582712 -0.387819 26 6 0 5.135991 -0.650122 1.222202 27 6 0 3.975503 -0.100860 -0.826448 28 6 0 6.337637 -0.258599 0.653763 29 6 0 5.172012 0.291846 -1.406243 30 6 0 6.360799 0.216232 -0.666399 31 6 0 7.597640 0.619468 -1.257421 32 1 0 -1.535685 -2.012694 1.063688 33 1 0 -0.318986 1.059882 1.182463 34 1 0 -1.749382 0.384427 1.996081 35 1 0 -0.130769 -2.138349 -1.653802 36 1 0 -1.793456 -2.675390 -1.336227 37 1 0 -0.427951 -3.516442 -0.576262 38 1 0 -0.979132 1.217321 -1.286373 39 1 0 -2.686996 0.064208 -2.521123 40 1 0 -5.989051 -1.246858 0.931382 41 1 0 -5.092929 -0.218763 -3.149161 42 1 0 -3.672764 2.036719 2.221839 43 1 0 3.089898 -1.218572 3.241062 44 1 0 -2.894428 4.325752 -1.170348 45 1 0 5.135246 -1.030761 2.238678 46 1 0 3.048578 -0.045135 -1.387235 47 1 0 7.260731 -0.322573 1.220852 48 1 0 5.194283 0.658975 -2.427373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550897 4.266661 6.300970 0.000000 5 N 4.998583 3.456606 6.051017 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058429 4.811629 7 N 5.874076 4.586318 6.346004 2.790431 1.350688 8 N 7.092965 4.625466 5.844533 4.736007 2.188384 9 N 9.346485 12.806285 15.673168 9.414333 11.067477 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594504 2.912427 6.360878 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423248 2.826810 14 C 3.952460 4.125684 6.394053 2.824505 4.996500 15 C 1.749860 4.155262 7.831395 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249443 9.941113 4.299883 5.628185 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563870 21 C 5.881048 3.497771 5.730312 4.168016 1.341226 22 C 1.713114 6.007163 10.138360 5.043644 5.803894 23 C 7.500755 3.595982 1.342097 4.996591 4.856927 24 C 3.976587 7.616408 11.075405 5.078022 6.588547 25 C 7.018629 5.110494 6.190455 3.988964 2.087109 26 C 4.704941 8.719796 12.390909 6.453334 7.740672 27 C 4.966002 8.017136 10.980123 4.775312 6.641527 28 C 6.079131 9.986814 13.477912 7.367161 8.758055 29 C 6.285009 9.377169 12.187263 5.945300 7.799716 30 C 6.760638 10.285029 13.388223 7.151852 8.786914 31 C 8.185520 11.670909 14.634949 8.375265 10.025276 32 H 2.798283 2.369323 6.085634 3.310276 4.053127 33 H 3.249181 3.881921 7.411714 2.562342 2.075272 34 H 3.285818 2.290111 6.385461 3.356103 2.058563 35 H 4.398231 4.970758 6.939412 2.527165 5.177893 36 H 4.823026 3.939042 5.460973 3.117143 5.120727 37 H 3.893262 4.648713 7.089288 3.851014 5.910969 38 H 5.148866 4.564782 6.344407 0.976553 2.467736 39 H 6.424227 4.494874 4.502041 2.330214 3.841812 40 H 6.966790 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600403 4.761934 5.377899 42 H 5.774124 3.070987 5.747812 4.832159 2.128911 43 H 2.450279 6.817141 11.100254 6.077170 6.606743 44 H 7.961942 6.111744 6.626654 4.581874 3.128245 45 H 4.438191 8.708945 12.648101 6.961371 8.002153 46 H 4.890285 7.381050 10.042018 3.835327 5.959682 47 H 6.784024 10.855433 14.481047 8.411778 9.678728 48 H 7.108608 9.844174 12.288029 6.099600 8.094199 6 7 8 9 10 6 N 0.000000 7 N 5.112157 0.000000 8 N 6.976987 2.255768 0.000000 9 N 7.602104 10.686498 12.799494 0.000000 10 C 3.187328 2.945738 4.381778 10.297830 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560165 2.418867 3.596525 10.362110 1.549720 13 C 4.629038 3.311612 4.122959 11.725940 1.531752 14 C 3.005538 5.364511 6.864066 10.068910 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146863 4.286421 12.850321 2.570504 17 C 5.439020 3.599682 4.424611 12.080383 2.544383 18 C 1.375573 5.977271 7.784099 6.859462 4.378855 19 C 6.829908 5.038111 4.734650 14.139403 3.860907 20 C 6.781398 4.586027 4.859891 13.430811 3.839489 21 C 6.055175 2.199263 1.323437 12.334707 3.505949 22 C 2.314530 6.419675 7.936227 7.769216 4.751674 23 C 7.359309 5.197677 4.985596 14.379801 4.327127 24 C 2.448262 6.698673 8.664245 5.391958 5.478789 25 C 6.425595 1.323645 1.353426 11.809742 4.038821 26 C 3.733890 7.902024 9.787759 4.832195 6.777295 27 C 2.826344 6.475880 8.609922 4.833400 5.519629 28 C 4.869045 8.759635 10.727535 3.509554 7.870323 29 C 4.210435 7.492816 9.660638 3.510671 6.812400 30 C 5.062384 8.579471 10.672146 2.592225 7.888489 31 C 6.457101 9.711882 11.821847 1.163351 9.204206 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984707 2.715735 4.210111 9.390206 2.164436 34 H 4.006461 3.298482 3.917984 11.021374 2.202750 35 H 2.762023 5.289912 7.049377 9.265173 2.817257 36 H 4.038944 5.458575 6.746760 11.018842 2.762237 37 H 3.254813 6.374604 7.828948 10.142607 3.496949 38 H 3.747765 1.949213 4.037705 9.598349 1.929525 39 H 5.196231 3.508265 4.763615 11.353377 2.707017 40 H 7.574469 5.860607 5.259351 14.997477 4.724718 41 H 7.517730 5.178748 5.468255 13.819573 4.711136 42 H 6.390445 3.226984 2.153410 12.946218 3.905679 43 H 3.358199 7.254513 8.675267 7.739528 5.764975 44 H 7.139374 2.102542 2.149113 11.998467 4.873260 45 H 4.092923 8.328583 10.065713 5.636323 7.080234 46 H 2.449509 5.703941 7.891993 5.655193 4.724451 47 H 5.836263 9.723342 11.632868 3.489455 8.857167 48 H 4.844464 7.616602 9.834338 3.491472 7.135328 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371226 2.449705 4.860307 5.826877 20 C 4.736305 4.795439 2.440053 4.672059 6.148683 21 C 4.801593 2.524179 3.399576 5.990565 5.395925 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186955 6.519529 24 C 4.923101 5.511374 6.978104 5.317744 3.577391 25 C 5.569735 3.464775 4.004749 6.468803 6.134983 26 C 6.153051 6.667067 8.284596 6.581812 4.721998 27 C 5.197017 5.739625 6.963622 5.365325 4.113422 28 C 7.342568 7.790692 9.377595 7.654231 5.969710 29 C 6.558457 7.010421 8.228377 6.631792 5.498998 30 C 7.519752 7.943269 9.356031 7.678968 6.297372 31 C 8.893008 9.264974 10.649475 8.982342 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743731 1.088849 2.863491 4.219225 3.066964 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728799 39 H 3.738430 3.884109 2.130352 3.602699 4.903389 40 H 5.164053 5.049725 3.426894 5.648164 6.477661 41 H 5.618510 5.708875 3.426470 5.373881 7.003764 42 H 4.965364 2.862825 3.707340 6.236397 5.560432 43 H 4.949912 5.357372 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797094 7.182650 6.979107 45 H 6.339439 6.859006 8.567871 6.881361 4.849452 46 H 4.541335 5.120983 6.101638 4.615316 3.704767 47 H 8.284755 8.705068 10.370768 8.626200 6.868522 48 H 7.023326 7.435373 8.466948 6.967785 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095832 6.828482 4.139498 4.715407 22 C 6.643321 7.240934 1.373288 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707174 1.467795 9.227314 9.083150 25 C 4.593755 4.088120 7.273504 5.190214 4.735629 26 C 9.101696 9.074451 2.508411 10.468751 10.447217 27 C 8.044978 7.455831 2.477827 9.343358 8.831464 28 C 10.286773 10.054021 3.777593 11.643890 11.437171 29 C 9.360566 8.614041 3.757830 10.638851 9.975592 30 C 10.406320 9.851858 4.267277 11.724803 11.227261 31 C 11.745570 11.060550 5.696124 13.047265 12.423224 32 H 2.754882 3.848762 4.315791 3.986367 4.821229 33 H 4.123028 4.469497 3.599308 5.447252 5.719865 34 H 2.911255 4.165832 4.695161 4.192879 5.161618 35 H 4.560452 3.809869 4.072294 5.582875 4.971213 36 H 3.376472 2.978589 5.339538 4.162210 3.832177 37 H 4.562154 4.610652 4.326326 5.529885 5.567505 38 H 3.982752 2.872305 4.854440 5.031118 4.184332 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335996 4.593900 7.095303 3.970988 5.093094 43 H 7.561441 8.276810 2.219177 8.915178 9.544866 44 H 5.474727 4.613430 7.991494 5.950037 5.147267 45 H 9.242329 9.483057 2.740983 10.614338 10.832012 46 H 7.264321 6.481475 2.664157 8.516889 7.845684 47 H 11.229209 11.091938 4.655976 12.595953 12.474309 48 H 9.686971 8.682653 4.627605 10.907020 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711890 8.830622 0.000000 24 C 7.844008 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229359 7.989401 0.000000 26 C 8.942870 3.031958 11.056214 1.403336 9.161433 27 C 7.959567 3.767477 9.665123 1.403399 7.748984 28 C 9.986191 4.413396 12.144654 2.424900 9.992336 29 C 9.112855 4.950852 10.887349 2.425464 8.710041 30 C 10.065821 5.213670 12.071545 2.799734 9.789899 31 C 11.299287 6.618849 13.330883 4.228608 10.873267 32 H 4.795750 4.234697 4.850846 5.688859 5.923271 33 H 3.249441 3.771209 6.102926 4.611368 3.889071 34 H 2.646911 4.481987 5.145504 5.960043 4.132204 35 H 6.301969 4.868511 5.727059 4.860587 6.450389 36 H 5.962367 5.803519 4.328062 6.373983 6.413525 37 H 6.875244 4.699521 5.950572 5.373741 7.496202 38 H 3.673777 5.579376 5.080084 5.528070 3.133727 39 H 4.563264 7.204541 3.375758 7.307361 4.117123 40 H 4.626097 8.524116 2.163803 9.959939 5.920998 41 H 5.528895 9.387549 2.146254 9.745197 5.216013 42 H 1.080780 6.910112 4.801637 8.229439 3.148696 43 H 7.575063 1.081149 9.802910 2.946121 8.440432 44 H 3.133947 8.478229 5.777507 8.570707 1.081153 45 H 9.127122 2.741350 11.320250 2.164144 9.570453 46 H 7.298237 4.026472 8.742691 2.147550 6.978004 47 H 10.871465 5.079609 13.145595 3.409910 10.937029 48 H 9.411586 5.892240 11.021969 3.410703 8.778536 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510304 8.385451 33 H 5.716858 4.881156 6.806508 6.119014 6.982089 34 H 7.005536 6.401287 8.222845 7.712980 8.537688 35 H 6.182635 4.658040 7.120295 5.838375 6.975634 36 H 7.659275 6.337899 8.712957 7.571469 8.677674 37 H 6.512120 5.578458 7.609184 6.822867 7.747781 38 H 6.868407 5.147576 7.712171 6.221530 7.433783 39 H 8.701832 6.876632 9.572258 7.940956 9.237192 40 H 11.144830 10.183105 12.369357 11.506582 12.538435 41 H 11.132191 9.361910 12.046646 10.424371 11.727797 42 H 9.263506 8.506308 10.389200 9.717902 10.598513 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745319 8.179799 10.467793 9.021945 10.139100 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295780 3.306840 0.000000 34 H 9.899866 2.580933 1.778833 0.000000 35 H 8.215290 3.061753 4.278844 4.722918 0.000000 36 H 9.952637 2.503039 4.740266 4.524235 1.775893 37 H 9.054272 2.485513 4.903849 4.855915 1.774415 38 H 8.597632 4.033055 2.560416 3.472967 3.480696 39 H 10.376850 4.299989 4.507260 4.624586 3.483935 40 H 13.887845 4.520672 6.126478 4.665777 6.465092 41 H 12.858144 5.798299 6.571791 6.165765 5.526658 42 H 11.880061 4.722940 3.644494 2.545669 6.708019 43 H 6.628310 5.173742 4.587992 5.247686 5.931136 44 H 11.127786 6.856602 4.778548 5.183767 7.046712 45 H 4.583596 6.844423 5.935910 7.032760 6.641466 46 H 4.599186 5.558218 4.377773 5.886575 3.815868 47 H 2.672600 8.958691 7.704853 9.070995 8.136028 48 H 2.673289 8.038520 6.602104 8.237524 6.064620 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115733 4.659058 2.402307 0.000000 40 H 4.978532 6.192726 6.007488 4.954014 0.000000 41 H 4.495361 6.265503 4.738739 2.502602 4.302423 42 H 6.196419 7.013970 4.498291 5.230509 4.220467 43 H 6.849893 5.676921 6.556542 8.259589 9.368177 44 H 7.089122 8.242358 3.652967 4.475308 6.711776 45 H 7.968166 6.712053 7.407123 9.221830 11.202934 46 H 5.510548 4.979348 4.222134 5.847604 9.407384 47 H 9.698077 8.517408 8.749445 10.635284 13.285136 48 H 7.819021 7.243634 6.302752 7.904246 11.831332 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422335 4.165623 9.274278 0.000000 45 H 11.588948 9.326884 2.285497 10.236668 0.000000 46 H 8.331787 7.907968 4.774913 7.380448 4.298010 47 H 13.104225 11.229850 4.720160 11.421559 2.460728 48 H 10.349790 10.106328 6.331254 8.969538 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570272616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027305674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 263 162. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 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 0.000000894 -0.000001458 -0.000001047 2 9 0.000000615 -0.000000866 0.000000788 3 9 -0.000000403 0.000000922 0.000001991 4 8 -0.000000368 0.000000657 0.000000464 5 7 0.000000517 -0.000000423 0.000001708 6 7 0.000000103 -0.000000239 -0.000001084 7 7 0.000000013 0.000000432 0.000002188 8 7 0.000000455 -0.000000084 0.000003286 9 7 -0.000000576 0.000000695 -0.000002449 10 6 0.000000062 0.000000112 0.000000310 11 6 0.000000074 -0.000000236 -0.000000493 12 6 0.000000345 -0.000000516 0.000000974 13 6 -0.000000134 0.000000264 0.000000933 14 6 -0.000000355 0.000000512 -0.000001011 15 6 0.000000305 -0.000000406 -0.000000914 16 6 0.000000034 -0.000000181 0.000000963 17 6 -0.000000719 0.000000984 0.000000942 18 6 0.000000340 -0.000000633 -0.000001428 19 6 0.000000084 0.000000023 0.000001351 20 6 -0.000000719 0.000001212 0.000001515 21 6 0.000000286 -0.000000632 0.000002381 22 6 0.000000821 -0.000001288 -0.000001474 23 6 -0.000000514 0.000000718 0.000001529 24 6 0.000000170 -0.000000369 -0.000001611 25 6 -0.000000154 -0.000000005 0.000002633 26 6 0.000000361 -0.000000780 -0.000002072 27 6 -0.000000289 0.000000300 -0.000001396 28 6 0.000000268 -0.000000504 -0.000002269 29 6 -0.000000515 0.000000609 -0.000001651 30 6 -0.000000254 0.000000170 -0.000002033 31 6 -0.000000328 0.000000470 -0.000002315 32 1 0.000000300 -0.000000528 -0.000000498 33 1 0.000000438 -0.000000623 0.000000679 34 1 0.000000726 -0.000001031 0.000000866 35 1 -0.000000605 0.000000857 -0.000001052 36 1 -0.000000527 0.000000733 -0.000000750 37 1 -0.000000276 0.000000308 -0.000001647 38 1 -0.000000388 0.000000676 0.000000999 39 1 -0.000000868 0.000001347 0.000000985 40 1 0.000000292 -0.000000357 0.000001436 41 1 -0.000001076 0.000001745 0.000001690 42 1 0.000000827 -0.000001131 0.000002398 43 1 0.000001093 -0.000001781 -0.000001670 44 1 -0.000000288 0.000000663 0.000003295 45 1 0.000000765 -0.000001288 -0.000002301 46 1 -0.000000468 0.000000631 -0.000001046 47 1 0.000000437 -0.000000805 -0.000002657 48 1 -0.000000801 0.000001125 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000032 Search for a local minimum. Step number 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= -9.09D-12 DEPred=-7.02D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.58027317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 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D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000014 0.000004 NO Predicted change in Energy=-3.916588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645131 2.625602 2 9 0 -3.560385 -0.997031 1.758462 3 9 0 -6.956535 -0.901356 -1.468951 4 8 0 -0.770051 0.266342 -1.211778 5 7 0 -2.127422 1.985369 0.758450 6 7 0 1.553466 -1.072886 0.258502 7 7 0 -1.847161 2.694291 -0.356558 8 7 0 -3.715141 3.485892 0.629599 9 7 0 8.604806 0.948079 -1.738067 10 6 0 -1.495739 -0.219739 -0.106950 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371154 0.792302 1.060047 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802826 -2.540053 -0.894127 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419117 -0.217995 -1.772634 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960552 0.168005 20 6 0 -4.754758 -0.376486 -2.130784 21 6 0 -3.248285 2.459366 1.322257 22 6 0 2.407036 -1.242424 2.403199 23 6 0 -5.662747 -0.745291 -1.148045 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827860 3.582711 -0.387809 26 6 0 5.135988 -0.650100 1.222209 27 6 0 3.975508 -0.100887 -0.826459 28 6 0 6.337636 -0.258579 0.653769 29 6 0 5.172018 0.291817 -1.406254 30 6 0 6.360801 0.216226 -0.666403 31 6 0 7.597643 0.619458 -1.257426 32 1 0 -1.535685 -2.012695 1.063684 33 1 0 -0.318988 1.059883 1.182470 34 1 0 -1.749382 0.384424 1.996086 35 1 0 -0.130767 -2.138339 -1.653806 36 1 0 -1.793454 -2.675382 -1.336234 37 1 0 -0.427949 -3.516436 -0.576272 38 1 0 -0.979131 1.217329 -1.286365 39 1 0 -2.686994 0.064215 -2.521122 40 1 0 -5.989052 -1.246862 0.931377 41 1 0 -5.092926 -0.218756 -3.149163 42 1 0 -3.672773 2.036706 2.221842 43 1 0 3.089897 -1.218572 3.241062 44 1 0 -2.894435 4.325753 -1.170335 45 1 0 5.135242 -1.030717 2.238693 46 1 0 3.048586 -0.045178 -1.387251 47 1 0 7.260726 -0.322535 1.220865 48 1 0 5.194292 0.658925 -2.427391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266662 6.300971 0.000000 5 N 4.998579 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058429 4.811633 7 N 5.874072 4.586317 6.346006 2.790432 1.350688 8 N 7.092962 4.625460 5.844526 4.736004 2.188384 9 N 9.346486 12.806289 15.673167 9.414334 11.067488 10 C 3.817425 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594500 2.912426 6.360879 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952462 4.125685 6.394051 2.824505 4.996500 15 C 1.749860 4.155263 7.831394 2.985432 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615595 2.750762 3.595786 18 C 2.537308 6.249445 9.941112 4.299882 5.628187 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358247 4.139528 4.563872 21 C 5.881045 3.497765 5.730306 4.168014 1.341226 22 C 1.713114 6.007164 10.138359 5.043641 5.803892 23 C 7.500754 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616411 11.075405 5.078021 6.588552 25 C 7.018625 5.110490 6.190451 3.988961 2.087109 26 C 4.704941 8.719795 12.390908 6.453329 7.740665 27 C 4.966003 8.017142 10.980123 4.775318 6.641548 28 C 6.079132 9.986814 13.477910 7.367158 8.758051 29 C 6.285010 9.377175 12.187263 5.945305 7.799736 30 C 6.760639 10.285032 13.388223 7.151853 8.786923 31 C 8.185521 11.670913 14.634949 8.375266 10.025286 32 H 2.798284 2.369324 6.085633 3.310276 4.053126 33 H 3.249177 3.881922 7.411715 2.562340 2.075271 34 H 3.285813 2.290111 6.385464 3.356103 2.058564 35 H 4.398232 4.970758 6.939409 2.527165 5.177893 36 H 4.823028 3.939042 5.460969 3.117143 5.120726 37 H 3.893266 4.648714 7.089285 3.851014 5.910969 38 H 5.148862 4.564782 6.344408 0.976553 2.467736 39 H 6.424226 4.494874 4.502040 2.330216 3.841815 40 H 6.966791 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377901 42 H 5.774122 3.070979 5.747804 4.832156 2.128911 43 H 2.450278 6.817142 11.100254 6.077166 6.606740 44 H 7.961938 6.111741 6.626650 4.581872 3.128245 45 H 4.438191 8.708942 12.648099 6.961364 8.002136 46 H 4.890286 7.381059 10.042020 3.835339 5.959716 47 H 6.784024 10.855432 14.481045 8.411772 9.678718 48 H 7.108609 9.844182 12.288030 6.099609 8.094229 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686508 12.799510 0.000000 10 C 3.187330 2.945738 4.381775 10.297833 0.000000 11 C 2.482803 4.439981 5.823807 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362118 1.549720 13 C 4.629039 3.311613 4.122954 11.725942 1.531752 14 C 3.005536 5.364511 6.864061 10.068905 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146863 4.286415 12.850324 2.570504 17 C 5.439020 3.599685 4.424606 12.080383 2.544383 18 C 1.375573 5.977272 7.784103 6.859463 4.378855 19 C 6.829909 5.038113 4.734643 14.139405 3.860908 20 C 6.781398 4.586030 4.859885 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334722 3.505946 22 C 2.314529 6.419671 7.936226 7.769217 4.751672 23 C 7.359309 5.197680 4.985589 14.379802 4.327128 24 C 2.448262 6.698677 8.664252 5.391958 5.478791 25 C 6.425599 1.323645 1.353426 11.809756 4.038818 26 C 3.733891 7.902015 9.787753 4.832195 6.777292 27 C 2.826342 6.475902 8.609946 4.833400 5.519635 28 C 4.869046 8.759629 10.727533 3.509554 7.870322 29 C 4.210433 7.492838 9.660663 3.510672 6.812405 30 C 5.062384 8.579479 10.672158 2.592225 7.888491 31 C 6.457100 9.711891 11.821861 1.163351 9.204209 32 H 3.327824 4.926441 5.930676 10.929115 2.141651 33 H 2.984712 2.715734 4.210112 9.390215 2.164436 34 H 4.006465 3.298482 3.917985 11.021381 2.202751 35 H 2.762020 5.289913 7.049373 9.265167 2.817257 36 H 4.038942 5.458575 6.746753 11.018836 2.762237 37 H 3.254810 6.374604 7.828944 10.142600 3.496949 38 H 3.747767 1.949214 4.037703 9.598354 1.929525 39 H 5.196231 3.508270 4.763612 11.353376 2.707017 40 H 7.574471 5.860608 5.259344 14.997479 4.724718 41 H 7.517729 5.178753 5.468249 13.819572 4.711137 42 H 6.390449 3.226984 2.153410 12.946233 3.905675 43 H 3.358199 7.254509 8.675267 7.739530 5.764973 44 H 7.139377 2.102542 2.149113 11.998481 4.873257 45 H 4.092927 8.328563 10.065695 5.636323 7.080229 46 H 2.449504 5.703978 7.892031 5.655194 4.724461 47 H 5.836265 9.723329 11.632858 3.489454 8.857164 48 H 4.844462 7.616635 9.834375 3.491473 7.135336 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837529 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736304 4.795440 2.440053 4.672056 6.148682 21 C 4.801590 2.524179 3.399571 5.990561 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519529 24 C 4.923101 5.511378 6.978105 5.317742 3.577391 25 C 5.569733 3.464775 4.004744 6.468799 6.134982 26 C 6.153053 6.667062 8.284594 6.581817 4.722000 27 C 5.197015 5.739641 6.963626 5.365313 4.113421 28 C 7.342569 7.790690 9.377594 7.654234 5.969711 29 C 6.558454 7.010436 8.228380 6.631781 5.498997 30 C 7.519751 7.943275 9.356033 7.678964 6.297372 31 C 8.893007 9.264981 10.649476 8.982337 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863493 4.219225 3.066964 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738429 3.884111 2.130352 3.602696 4.903388 40 H 5.164054 5.049726 3.426894 5.648163 6.477662 41 H 5.618509 5.708877 3.426470 5.373878 7.003763 42 H 4.965361 2.862824 3.707333 6.236392 5.560432 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797090 7.182646 6.979106 45 H 6.339443 6.858993 8.567868 6.881374 4.849455 46 H 4.541331 5.121010 6.101645 4.615295 3.704764 47 H 8.284757 8.705061 10.370766 8.626207 6.868523 48 H 7.023322 7.435395 8.466953 6.967768 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429731 4.095828 6.828485 4.139492 4.715402 22 C 6.643321 7.240932 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083149 25 C 4.593750 4.088117 7.273506 5.190210 4.735625 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044983 7.455833 2.477827 9.343361 8.831465 28 C 10.286772 10.054019 3.777594 11.643890 11.437169 29 C 9.360570 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267278 11.724805 11.227261 31 C 11.745572 11.060550 5.696125 13.047267 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599310 5.447252 5.719866 34 H 2.911257 4.165835 4.695162 4.192881 5.161620 35 H 4.560452 3.809867 4.072293 5.582874 4.971210 36 H 3.376471 2.978586 5.339538 4.162208 3.832173 37 H 4.562153 4.610649 4.326326 5.529884 5.567502 38 H 3.982752 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335987 4.593894 7.095307 3.970979 5.093088 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474723 4.613427 7.991496 5.950033 5.147263 45 H 9.242327 9.483054 2.740984 10.614336 10.832010 46 H 7.264328 6.481479 2.664157 8.516894 7.845686 47 H 11.229207 11.091935 4.655977 12.595952 12.474307 48 H 9.686977 8.682656 4.627605 10.907025 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711884 8.830621 0.000000 24 C 7.844015 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229354 7.989406 0.000000 26 C 8.942865 3.031957 11.056213 1.403336 9.161426 27 C 7.959590 3.767479 9.665125 1.403399 7.749008 28 C 9.986189 4.413396 12.144653 2.424900 9.992332 29 C 9.112878 4.950853 10.887350 2.425464 8.710066 30 C 10.065833 5.213671 12.071545 2.799734 9.789910 31 C 11.299300 6.618850 13.330884 4.228608 10.873280 32 H 4.795747 4.234698 4.850845 5.688860 5.923269 33 H 3.249443 3.771207 6.102927 4.611372 3.889071 34 H 2.646912 4.481985 5.145507 5.960046 4.132204 35 H 6.301965 4.868511 5.727056 4.860585 6.450385 36 H 5.962361 5.803520 4.328059 6.373981 6.413520 37 H 6.875240 4.699523 5.950570 5.373738 7.496198 38 H 3.673775 5.579372 5.080085 5.528071 3.133725 39 H 4.563262 7.204539 3.375758 7.307360 4.117120 40 H 4.626091 8.524117 2.163803 9.959941 5.920993 41 H 5.528891 9.387547 2.146254 9.745196 5.216009 42 H 1.080780 6.910113 4.801629 8.229446 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478227 5.777503 8.570712 1.081153 45 H 9.127106 2.741348 11.320248 2.164144 9.570434 46 H 7.298271 4.026474 8.742694 2.147549 6.978043 47 H 10.871457 5.079608 13.145593 3.409910 10.937018 48 H 9.411619 5.892243 11.021971 3.410703 8.778573 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076765 7.510303 8.385450 33 H 5.716851 4.881176 6.806504 6.119033 6.982096 34 H 7.005530 6.401301 8.222842 7.712994 8.537694 35 H 6.182640 4.658027 7.120298 5.838362 6.975629 36 H 7.659280 6.337888 8.712960 7.571458 8.677670 37 H 6.512128 5.578441 7.609189 6.822850 7.747775 38 H 6.868401 5.147588 7.712166 6.221542 7.433786 39 H 8.701829 6.876633 9.572256 7.940957 9.237191 40 H 11.144830 10.183109 12.369357 11.506586 12.538437 41 H 11.132189 9.361909 12.046643 10.424370 11.727795 42 H 9.263502 8.506330 10.389200 9.717924 10.598525 43 H 2.930088 4.310249 4.261863 5.311690 5.293934 44 H 9.745311 8.179823 10.467788 9.021971 10.139111 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295789 3.306840 0.000000 34 H 9.899872 2.580933 1.778833 0.000000 35 H 8.215284 3.061753 4.278845 4.722919 0.000000 36 H 9.952633 2.503039 4.740266 4.524236 1.775893 37 H 9.054265 2.485513 4.903849 4.855916 1.774415 38 H 8.597636 4.033055 2.560415 3.472968 3.480696 39 H 10.376849 4.299988 4.507261 4.624588 3.483932 40 H 13.887847 4.520673 6.126479 4.665779 6.465091 41 H 12.858142 5.798298 6.571791 6.165768 5.526654 42 H 11.880075 4.722935 3.644496 2.545670 6.708014 43 H 6.628312 5.173743 4.587990 5.247683 5.931137 44 H 11.127799 6.856600 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935894 7.032747 6.641478 46 H 4.599187 5.558214 4.377805 5.886597 3.815844 47 H 2.672600 8.958694 7.704844 9.070988 8.136034 48 H 2.673289 8.038517 6.602130 8.237543 6.064601 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115729 4.659055 2.402310 0.000000 40 H 4.978531 6.192725 6.007489 4.954014 0.000000 41 H 4.495357 6.265499 4.738741 2.502602 4.302423 42 H 6.196412 7.013965 4.498289 5.230505 4.220458 43 H 6.849894 5.676923 6.556539 8.259587 9.368178 44 H 7.089116 8.242354 3.652964 4.475306 6.711772 45 H 7.968177 6.712072 7.407112 9.221827 11.202933 46 H 5.510529 4.979319 4.222157 5.847608 9.407389 47 H 9.698084 8.517419 8.749437 10.635281 13.285135 48 H 7.819004 7.243610 6.302771 7.904249 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574255 0.000000 44 H 5.422332 4.165623 9.274276 0.000000 45 H 11.588947 9.326869 2.285491 10.236648 0.000000 46 H 8.331787 7.908000 4.774917 7.380487 4.298010 47 H 13.104222 11.229844 4.720159 11.421547 2.460728 48 H 10.349789 10.106359 6.331259 8.969578 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570592621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027625462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3422 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3093 1662. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000862 -0.000001354 -0.000001163 2 9 0.000000565 -0.000000829 0.000000684 3 9 -0.000000646 0.000000906 0.000001927 4 8 -0.000000483 0.000000615 0.000000377 5 7 0.000000129 -0.000000288 0.000001882 6 7 0.000000062 -0.000000147 -0.000001044 7 7 -0.000000096 0.000000007 0.000001956 8 7 0.000000201 -0.000000420 0.000003005 9 7 -0.000000542 0.000000696 -0.000002473 10 6 -0.000000103 0.000000021 0.000000529 11 6 0.000000097 -0.000000104 -0.000000494 12 6 0.000000432 -0.000000514 0.000000876 13 6 -0.000000198 0.000000315 0.000000725 14 6 -0.000000372 0.000000433 -0.000001013 15 6 0.000000233 -0.000000588 -0.000000834 16 6 0.000000294 -0.000000150 0.000000950 17 6 -0.000000482 0.000001003 0.000001275 18 6 0.000000407 -0.000000644 -0.000001353 19 6 0.000000016 0.000000022 0.000001362 20 6 -0.000000752 0.000001203 0.000001432 21 6 0.000000756 -0.000000632 0.000002464 22 6 0.000000826 -0.000001339 -0.000001457 23 6 -0.000000303 0.000000716 0.000001646 24 6 0.000000159 -0.000000360 -0.000001673 25 6 0.000000047 0.000000493 0.000003069 26 6 0.000000441 -0.000000769 -0.000002114 27 6 -0.000000275 0.000000338 -0.000001381 28 6 0.000000223 -0.000000516 -0.000002301 29 6 -0.000000466 0.000000600 -0.000001588 30 6 -0.000000202 0.000000186 -0.000002073 31 6 -0.000000468 0.000000455 -0.000002251 32 1 0.000000374 -0.000000527 -0.000000508 33 1 0.000000428 -0.000000609 0.000000703 34 1 0.000000696 -0.000001010 0.000000779 35 1 -0.000000609 0.000000851 -0.000001049 36 1 -0.000000500 0.000000721 -0.000000749 37 1 -0.000000268 0.000000287 -0.000001673 38 1 -0.000000385 0.000000696 0.000000992 39 1 -0.000000857 0.000001363 0.000000994 40 1 0.000000310 -0.000000363 0.000001454 41 1 -0.000001097 0.000001748 0.000001649 42 1 0.000000827 -0.000001038 0.000002313 43 1 0.000001117 -0.000001769 -0.000001695 44 1 -0.000000295 0.000000664 0.000003264 45 1 0.000000756 -0.000001324 -0.000002284 46 1 -0.000000463 0.000000648 -0.000001057 47 1 0.000000420 -0.000000829 -0.000002662 48 1 -0.000000816 0.000001135 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000033 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.14D-11 DEPred=-3.92D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.88105778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 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0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96349 0.00000 0.00000 0.00003 0.00003 -2.96346 D90 0.18045 0.00000 0.00000 0.00003 0.00003 0.18048 D91 0.19364 0.00000 0.00000 0.00003 0.00003 0.19367 D92 -2.94561 0.00000 0.00000 0.00003 0.00003 -2.94558 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000023 0.000004 NO Predicted change in Energy=-7.374839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645139 2.625603 2 9 0 -3.560381 -0.997025 1.758467 3 9 0 -6.956540 -0.901354 -1.468937 4 8 0 -0.770053 0.266326 -1.211788 5 7 0 -2.127414 1.985370 0.758433 6 7 0 1.553464 -1.072888 0.258504 7 7 0 -1.847154 2.694283 -0.356580 8 7 0 -3.715122 3.485904 0.629584 9 7 0 8.604799 0.948105 -1.738056 10 6 0 -1.495739 -0.219746 -0.106955 11 6 0 -0.874992 -1.587788 0.300829 12 6 0 -1.371149 0.792301 1.060036 13 6 0 -2.971509 -0.418701 -0.465824 14 6 0 -0.802829 -2.540065 -0.894119 15 6 0 0.486435 -1.413599 0.912338 16 6 0 -3.933701 -0.792078 0.472932 17 6 0 -3.419121 -0.218005 -1.772634 18 6 0 2.652041 -0.969277 1.079841 19 6 0 -5.274921 -0.960548 0.168014 20 6 0 -4.754764 -0.376493 -2.130779 21 6 0 -3.248269 2.459379 1.322246 22 6 0 2.407036 -1.242432 2.403199 23 6 0 -5.662751 -0.745292 -1.148036 24 6 0 3.938455 -0.572861 0.494678 25 6 0 -2.827845 3.582712 -0.387828 26 6 0 5.135990 -0.650133 1.222200 27 6 0 3.975499 -0.100847 -0.826443 28 6 0 6.337637 -0.258606 0.653762 29 6 0 5.172008 0.291864 -1.406236 30 6 0 6.360796 0.216239 -0.666396 31 6 0 7.597637 0.619479 -1.257416 32 1 0 -1.535687 -2.012695 1.063689 33 1 0 -0.318982 1.059880 1.182457 34 1 0 -1.749379 0.384429 1.996077 35 1 0 -0.130770 -2.138356 -1.653801 36 1 0 -1.793458 -2.675395 -1.336226 37 1 0 -0.427954 -3.516447 -0.576259 38 1 0 -0.979130 1.217315 -1.286379 39 1 0 -2.687000 0.064201 -2.521124 40 1 0 -5.989051 -1.246853 0.931389 41 1 0 -5.092934 -0.218767 -3.149157 42 1 0 -3.672755 2.036727 2.221836 43 1 0 3.089898 -1.218578 3.241062 44 1 0 -2.894419 4.325750 -1.170358 45 1 0 5.135248 -1.030784 2.238671 46 1 0 3.048573 -0.045113 -1.387226 47 1 0 7.260732 -0.322588 1.220848 48 1 0 5.194278 0.659003 -2.427362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550900 4.266662 6.300970 0.000000 5 N 4.998587 3.456608 6.051018 2.946067 0.000000 6 N 2.562269 5.329827 8.685255 3.058429 4.811624 7 N 5.874080 4.586319 6.346004 2.790431 1.350688 8 N 7.092969 4.625470 5.844537 4.736007 2.188384 9 N 9.346485 12.806280 15.673168 9.414331 11.067464 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594507 2.912427 6.360878 2.408143 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952459 4.125685 6.394056 2.824504 4.996500 15 C 1.749860 4.155260 7.831395 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230562 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249440 9.941113 4.299885 5.628182 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563870 21 C 5.881051 3.497775 5.730315 4.168017 1.341225 22 C 1.713114 6.007160 10.138360 5.043648 5.803894 23 C 7.500754 3.595982 1.342097 4.996591 4.856927 24 C 3.976587 7.616405 11.075406 5.078022 6.588541 25 C 7.018633 5.110497 6.190458 3.988964 2.087109 26 C 4.704941 8.719794 12.390909 6.453336 7.740672 27 C 4.966002 8.017131 10.980123 4.775309 6.641512 28 C 6.079131 9.986811 13.477912 7.367163 8.758051 29 C 6.285009 9.377163 12.187263 5.945296 7.799699 30 C 6.760638 10.285025 13.388224 7.151851 8.786903 31 C 8.185519 11.670904 14.634950 8.375264 10.025264 32 H 2.798283 2.369323 6.085633 3.310276 4.053128 33 H 3.249185 3.881921 7.411714 2.562343 2.075271 34 H 3.285821 2.290110 6.385460 3.356103 2.058563 35 H 4.398229 4.970759 6.939416 2.527164 5.177893 36 H 4.823025 3.939044 5.460976 3.117140 5.120727 37 H 3.893259 4.648713 7.089290 3.851014 5.910969 38 H 5.148869 4.564783 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502041 2.330214 3.841812 40 H 6.966788 2.577772 2.610933 5.841306 5.038791 41 H 8.342801 5.199921 2.600403 4.761934 5.377899 42 H 5.774127 3.070992 5.747814 4.832160 2.128911 43 H 2.450279 6.817139 11.100254 6.077173 6.606744 44 H 7.961946 6.111747 6.626658 4.581874 3.128245 45 H 4.438191 8.708944 12.648101 6.961375 8.002158 46 H 4.890285 7.381043 10.042018 3.835320 5.959661 47 H 6.784024 10.855431 14.481048 8.411780 9.678728 48 H 7.108607 9.844168 12.288029 6.099595 8.094177 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602105 10.686484 12.799477 0.000000 10 C 3.187327 2.945738 4.381780 10.297827 0.000000 11 C 2.482803 4.439980 5.823811 10.022686 1.556649 12 C 3.560161 2.418867 3.596525 10.362101 1.549720 13 C 4.629037 3.311613 4.122962 11.725939 1.531752 14 C 3.005540 5.364510 6.864068 10.068914 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498528 4.146864 4.286426 12.850318 2.570504 17 C 5.439021 3.599682 4.424614 12.080383 2.544383 18 C 1.375573 5.977268 7.784095 6.859462 4.378854 19 C 6.829908 5.038112 4.734655 14.139402 3.860907 20 C 6.781399 4.586027 4.859894 13.430812 3.839489 21 C 6.055171 2.199263 1.323437 12.334692 3.505950 22 C 2.314530 6.419676 7.936226 7.769216 4.751675 23 C 7.359309 5.197678 4.985600 14.379802 4.327127 24 C 2.448262 6.698667 8.664237 5.391958 5.478788 25 C 6.425591 1.323645 1.353425 11.809725 4.038822 26 C 3.733889 7.902023 9.787757 4.832195 6.777295 27 C 2.826345 6.475864 8.609904 4.833400 5.519624 28 C 4.869045 8.759632 10.727530 3.509554 7.870323 29 C 4.210435 7.492799 9.660618 3.510671 6.812395 30 C 5.062384 8.579460 10.672132 2.592225 7.888486 31 C 6.457101 9.711869 11.821831 1.163351 9.204203 32 H 3.327824 4.926441 5.930681 10.929115 2.141651 33 H 2.984701 2.715735 4.210110 9.390195 2.164436 34 H 4.006457 3.298482 3.917984 11.021365 2.202749 35 H 2.762024 5.289912 7.049378 9.265177 2.817257 36 H 4.038945 5.458574 6.746763 11.018846 2.762237 37 H 3.254816 6.374603 7.828950 10.142614 3.496949 38 H 3.747762 1.949212 4.037705 9.598342 1.929526 39 H 5.196233 3.508265 4.763617 11.353378 2.707016 40 H 7.574468 5.860608 5.259356 14.997474 4.724718 41 H 7.517731 5.178749 5.468258 13.819576 4.711136 42 H 6.390441 3.226984 2.153410 12.946203 3.905680 43 H 3.358199 7.254515 8.675267 7.739526 5.764976 44 H 7.139370 2.102542 2.149113 11.998449 4.873261 45 H 4.092922 8.328588 10.065718 5.636324 7.080235 46 H 2.449510 5.703917 7.891970 5.655193 4.724444 47 H 5.836263 9.723342 11.632866 3.489455 8.857168 48 H 4.844465 7.616578 9.834312 3.491472 7.135321 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556424 3.638533 1.395847 3.606762 4.887933 18 C 3.664611 4.391994 5.858031 4.277853 2.217055 19 C 4.446397 4.371226 2.449705 4.860309 5.826876 20 C 4.736305 4.795439 2.440053 4.672061 6.148684 21 C 4.801594 2.524179 3.399578 5.990567 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511369 6.978103 5.317746 3.577391 25 C 5.569736 3.464775 4.004751 6.468804 6.134982 26 C 6.153050 6.667067 8.284596 6.581811 4.721998 27 C 5.197018 5.739613 6.963619 5.365332 4.113423 28 C 7.342567 7.790689 9.377595 7.654231 5.969710 29 C 6.558457 7.010409 8.228374 6.631799 5.498998 30 C 7.519752 7.943261 9.356030 7.678972 6.297372 31 C 8.893008 9.264965 10.649473 8.982346 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863490 4.219225 3.066963 35 H 2.162769 4.182368 3.526798 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728799 39 H 3.738430 3.884108 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618511 5.708875 3.426470 5.373883 7.003765 42 H 4.965366 2.862825 3.707342 6.236400 5.560432 43 H 4.949912 5.357373 7.149927 5.830898 3.498429 44 H 6.419690 4.447502 4.797096 7.182651 6.979107 45 H 6.339437 6.859010 8.567872 6.881356 4.849450 46 H 4.541337 5.120967 6.101634 4.615327 3.704768 47 H 8.284755 8.705068 10.370769 8.626199 6.868521 48 H 7.023327 7.435357 8.466944 6.967794 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429741 4.095834 6.828477 4.139501 4.715409 22 C 6.643319 7.240935 1.373287 8.005496 8.520457 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875237 7.707175 1.467795 9.227312 9.083151 25 C 4.593758 4.088122 7.273500 5.190218 4.735632 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044975 7.455831 2.477827 9.343356 8.831465 28 C 10.286771 10.054022 3.777593 11.643889 11.437173 29 C 9.360562 8.614041 3.757829 10.638849 9.975593 30 C 10.406317 9.851858 4.267277 11.724802 11.227263 31 C 11.745567 11.060551 5.696124 13.047263 12.423226 32 H 2.754881 3.848761 4.315791 3.986366 4.821228 33 H 4.123028 4.469498 3.599304 5.447251 5.719865 34 H 2.911254 4.165831 4.695158 4.192878 5.161616 35 H 4.560454 3.809872 4.072294 5.582878 4.971216 36 H 3.376474 2.978590 5.339539 4.162213 3.832179 37 H 4.562155 4.610653 4.326328 5.529887 5.567506 38 H 3.982753 2.872306 4.854439 5.031120 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335999 4.593902 7.095299 3.970992 5.093096 43 H 7.561440 8.276812 2.219177 8.915177 9.544867 44 H 5.474730 4.613432 7.991491 5.950041 5.147270 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264317 6.481474 2.664158 8.516886 7.845684 47 H 11.229208 11.091940 4.655976 12.595953 12.474311 48 H 9.686967 8.682652 4.627605 10.907018 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711892 8.830622 0.000000 24 C 7.844000 2.536931 9.742248 0.000000 25 C 2.088776 7.646949 5.229362 7.989394 0.000000 26 C 8.942868 3.031958 11.056215 1.403336 9.161432 27 C 7.959550 3.767476 9.665122 1.403399 7.748966 28 C 9.986185 4.413396 12.144655 2.424900 9.992331 29 C 9.112837 4.950851 10.887348 2.425464 8.710022 30 C 10.065809 5.213670 12.071545 2.799734 9.789886 31 C 11.299273 6.618848 13.330883 4.228608 10.873252 32 H 4.795752 4.234697 4.850845 5.688859 5.923273 33 H 3.249440 3.771210 6.102926 4.611361 3.889070 34 H 2.646911 4.481987 5.145502 5.960038 4.132204 35 H 6.301970 4.868510 5.727062 4.860589 6.450390 36 H 5.962370 5.803519 4.328065 6.373984 6.413526 37 H 6.875246 4.699520 5.950574 5.373745 7.496202 38 H 3.673777 5.579378 5.080085 5.528067 3.133727 39 H 4.563266 7.204543 3.375758 7.307363 4.117124 40 H 4.626101 8.524114 2.163803 9.959937 5.921001 41 H 5.528897 9.387551 2.146254 9.745199 5.216015 42 H 1.080780 6.910111 4.801640 8.229431 3.148696 43 H 7.575063 1.081149 9.802909 2.946120 8.440433 44 H 3.133947 8.478230 5.777510 8.570700 1.081153 45 H 9.127126 2.741351 11.320250 2.164144 9.570459 46 H 7.298215 4.026471 8.742690 2.147550 6.977980 47 H 10.871463 5.079609 13.145596 3.409910 10.937028 48 H 9.411562 5.892239 11.021968 3.410703 8.778509 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076763 7.510305 8.385451 33 H 5.716857 4.881141 6.806504 6.118999 6.982079 34 H 7.005535 6.401276 8.222842 7.712969 8.537681 35 H 6.182633 4.658048 7.120294 5.838382 6.975638 36 H 7.659274 6.337905 8.712957 7.571475 8.677677 37 H 6.512119 5.578469 7.609185 6.822878 7.747787 38 H 6.868408 5.147566 7.712170 6.221521 7.433777 39 H 8.701834 6.876632 9.572260 7.940957 9.237193 40 H 11.144828 10.183102 12.369355 11.506579 12.538432 41 H 11.132194 9.361912 12.046648 10.424373 11.727799 42 H 9.263503 8.506293 10.389194 9.717885 10.598501 43 H 2.930090 4.310244 4.261863 5.311684 5.293931 44 H 9.745318 8.179781 10.467788 9.021925 10.139086 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295770 3.306841 0.000000 34 H 9.899857 2.580933 1.778833 0.000000 35 H 8.215294 3.061753 4.278843 4.722918 0.000000 36 H 9.952641 2.503040 4.740266 4.524236 1.775893 37 H 9.054279 2.485512 4.903848 4.855915 1.774415 38 H 8.597626 4.033056 2.560416 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624585 3.483937 40 H 13.887842 4.520672 6.126478 4.665775 6.465094 41 H 12.858147 5.798298 6.571791 6.165764 5.526662 42 H 11.880047 4.722943 3.644493 2.545670 6.708021 43 H 6.628308 5.173742 4.587994 5.247687 5.931136 44 H 11.127770 6.856603 4.778548 5.183767 7.046712 45 H 4.583596 6.844421 5.935915 7.032763 6.641460 46 H 4.599186 5.558219 4.377752 5.886560 3.815881 47 H 2.672600 8.958691 7.704853 9.070995 8.136026 48 H 2.673289 8.038521 6.602085 8.237510 6.064631 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115732 4.659059 2.402309 0.000000 40 H 4.978535 6.192727 6.007489 4.954014 0.000000 41 H 4.495363 6.265504 4.738740 2.502602 4.302423 42 H 6.196423 7.013973 4.498291 5.230510 4.220471 43 H 6.849893 5.676920 6.556545 8.259591 9.368175 44 H 7.089123 8.242358 3.652967 4.475309 6.711780 45 H 7.968161 6.712047 7.407127 9.221832 11.202932 46 H 5.510558 4.979364 4.222119 5.847604 9.407381 47 H 9.698076 8.517407 8.749446 10.635287 13.285134 48 H 7.819030 7.243649 6.302739 7.904246 11.831328 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422338 4.165623 9.274279 0.000000 45 H 11.588950 9.326887 2.285500 10.236674 0.000000 46 H 8.331788 7.907948 4.774911 7.380423 4.298010 47 H 13.104228 11.229848 4.720160 11.421559 2.460729 48 H 10.349792 10.106307 6.331251 8.969510 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570534924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027568104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2004 923. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2622 2161. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000910 -0.000001462 -0.000001004 2 9 0.000000642 -0.000000874 0.000000831 3 9 -0.000000336 0.000000930 0.000002006 4 8 -0.000000328 0.000000646 0.000000519 5 7 0.000000558 -0.000000469 0.000001732 6 7 0.000000117 -0.000000221 -0.000001131 7 7 0.000000026 0.000000513 0.000002207 8 7 0.000000519 -0.000000066 0.000003323 9 7 -0.000000534 0.000000706 -0.000002466 10 6 0.000000066 0.000000172 0.000000252 11 6 0.000000050 -0.000000225 -0.000000487 12 6 0.000000336 -0.000000574 0.000000948 13 6 -0.000000100 0.000000278 0.000000980 14 6 -0.000000339 0.000000518 -0.000001032 15 6 0.000000359 -0.000000399 -0.000000916 16 6 -0.000000033 -0.000000180 0.000000937 17 6 -0.000000736 0.000000980 0.000000898 18 6 0.000000263 -0.000000660 -0.000001452 19 6 0.000000103 0.000000021 0.000001348 20 6 -0.000000709 0.000001216 0.000001511 21 6 0.000000171 -0.000000590 0.000002331 22 6 0.000000779 -0.000001285 -0.000001456 23 6 -0.000000577 0.000000702 0.000001533 24 6 0.000000164 -0.000000366 -0.000001601 25 6 -0.000000214 -0.000000052 0.000002588 26 6 0.000000467 -0.000000763 -0.000002054 27 6 -0.000000235 0.000000329 -0.000001485 28 6 0.000000277 -0.000000434 -0.000002457 29 6 -0.000000346 0.000000597 -0.000001575 30 6 -0.000000148 0.000000204 -0.000002077 31 6 -0.000000650 0.000000367 -0.000002166 32 1 0.000000288 -0.000000540 -0.000000484 33 1 0.000000477 -0.000000646 0.000000670 34 1 0.000000729 -0.000001016 0.000000894 35 1 -0.000000611 0.000000851 -0.000001047 36 1 -0.000000531 0.000000731 -0.000000751 37 1 -0.000000276 0.000000307 -0.000001644 38 1 -0.000000438 0.000000643 0.000001007 39 1 -0.000000864 0.000001367 0.000000973 40 1 0.000000295 -0.000000355 0.000001427 41 1 -0.000001067 0.000001746 0.000001693 42 1 0.000000845 -0.000001147 0.000002399 43 1 0.000001080 -0.000001787 -0.000001653 44 1 -0.000000281 0.000000659 0.000003306 45 1 0.000000758 -0.000001277 -0.000002282 46 1 -0.000000490 0.000000617 -0.000001043 47 1 0.000000385 -0.000000811 -0.000002650 48 1 -0.000000824 0.000001099 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000048 Search for a local minimum. Step number 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= 2.32D-11 DEPred=-7.37D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.02965961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 -0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 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3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.571515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645123 2.625602 2 9 0 -3.560386 -0.997036 1.758460 3 9 0 -6.956531 -0.901358 -1.468959 4 8 0 -0.770050 0.266350 -1.211773 5 7 0 -2.127428 1.985369 0.758458 6 7 0 1.553468 -1.072885 0.258502 7 7 0 -1.847167 2.694296 -0.356547 8 7 0 -3.715152 3.485887 0.629608 9 7 0 8.604811 0.948061 -1.738074 10 6 0 -1.495740 -0.219735 -0.106948 11 6 0 -0.874989 -1.587780 0.300826 12 6 0 -1.371157 0.792302 1.060053 13 6 0 -2.971507 -0.418693 -0.465824 14 6 0 -0.802823 -2.540046 -0.894130 15 6 0 0.486437 -1.413591 0.912336 16 6 0 -3.933702 -0.792081 0.472925 17 6 0 -3.419115 -0.217990 -1.772635 18 6 0 2.652044 -0.969270 1.079839 19 6 0 -5.274919 -0.960556 0.168000 20 6 0 -4.754755 -0.376483 -2.130787 21 6 0 -3.248295 2.459360 1.322264 22 6 0 2.407037 -1.242417 2.403199 23 6 0 -5.662745 -0.745292 -1.148051 24 6 0 3.938460 -0.572862 0.494675 25 6 0 -2.827869 3.582711 -0.387798 26 6 0 5.135988 -0.650085 1.222213 27 6 0 3.975513 -0.100906 -0.826467 28 6 0 6.337636 -0.258569 0.653772 29 6 0 5.172024 0.291794 -1.406264 30 6 0 6.360805 0.216217 -0.666407 31 6 0 7.597647 0.619445 -1.257431 32 1 0 -1.535683 -2.012694 1.063682 33 1 0 -0.318992 1.059885 1.182477 34 1 0 -1.749386 0.384421 1.996091 35 1 0 -0.130765 -2.138329 -1.653809 36 1 0 -1.793451 -2.675375 -1.336238 37 1 0 -0.427945 -3.516430 -0.576278 38 1 0 -0.979134 1.217337 -1.286358 39 1 0 -2.686991 0.064224 -2.521120 40 1 0 -5.989052 -1.246869 0.931369 41 1 0 -5.092921 -0.218750 -3.149166 42 1 0 -3.672783 2.036695 2.221847 43 1 0 3.089896 -1.218564 3.241063 44 1 0 -2.894445 4.325755 -1.170322 45 1 0 5.135240 -1.030686 2.238703 46 1 0 3.048593 -0.045208 -1.387263 47 1 0 7.260725 -0.322513 1.220872 48 1 0 5.194301 0.658887 -2.427406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550889 4.266661 6.300971 0.000000 5 N 4.998574 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329834 8.685254 3.058430 4.811639 7 N 5.874066 4.586316 6.346006 2.790432 1.350688 8 N 7.092957 4.625457 5.844522 4.736003 2.188384 9 N 9.346486 12.806294 15.673167 9.414337 11.067503 10 C 3.817422 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594495 2.912426 6.360880 2.408142 1.444407 13 C 4.996166 2.372488 4.137592 2.423249 2.826809 14 C 3.952465 4.125684 6.394048 2.824505 4.996499 15 C 1.749860 4.155265 7.831394 2.985431 4.290559 16 C 5.230961 1.354242 3.594490 3.737268 3.325415 17 C 6.230558 3.618770 3.615595 2.750762 3.595786 18 C 2.537308 6.249448 9.941112 4.299881 5.628191 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389888 4.115561 2.358247 4.139528 4.563872 21 C 5.881041 3.497762 5.730303 4.168013 1.341226 22 C 1.713114 6.007166 10.138359 5.043637 5.803890 23 C 7.500754 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616414 11.075405 5.078021 6.588559 25 C 7.018620 5.110488 6.190447 3.988960 2.087109 26 C 4.704941 8.719797 12.390907 6.453327 7.740665 27 C 4.966004 8.017149 10.980124 4.775323 6.641567 28 C 6.079132 9.986817 13.477910 7.367157 8.758054 29 C 6.285011 9.377182 12.187264 5.945310 7.799757 30 C 6.760639 10.285037 13.388223 7.151855 8.786935 31 C 8.185521 11.670918 14.634948 8.375268 10.025300 32 H 2.798285 2.369325 6.085633 3.310276 4.053126 33 H 3.249171 3.881922 7.411715 2.562339 2.075271 34 H 3.285809 2.290112 6.385465 3.356103 2.058564 35 H 4.398234 4.970757 6.939406 2.527165 5.177893 36 H 4.823030 3.939040 5.460966 3.117144 5.120725 37 H 3.893271 4.648713 7.089282 3.851014 5.910969 38 H 5.148858 4.564781 6.344407 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330217 3.841815 40 H 6.966792 2.577773 2.610932 5.841307 5.038790 41 H 8.342798 5.199921 2.600402 4.761935 5.377901 42 H 5.774117 3.070974 5.747800 4.832155 2.128911 43 H 2.450277 6.817144 11.100254 6.077162 6.606738 44 H 7.961932 6.111738 6.626647 4.581871 3.128245 45 H 4.438191 8.708942 12.648099 6.961360 8.002128 46 H 4.890287 7.381067 10.042021 3.835349 5.959744 47 H 6.784024 10.855433 14.481044 8.411770 9.678717 48 H 7.108610 9.844191 12.288031 6.099617 8.094257 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602104 10.686524 12.799530 0.000000 10 C 3.187332 2.945739 4.381774 10.297837 0.000000 11 C 2.482803 4.439982 5.823806 10.022684 1.556649 12 C 3.560174 2.418867 3.596525 10.362129 1.549720 13 C 4.629040 3.311613 4.122951 11.725944 1.531752 14 C 3.005533 5.364511 6.864059 10.068899 2.546298 15 C 1.296971 4.891881 6.460509 8.860590 2.528489 16 C 5.498532 4.146863 4.286411 12.850327 2.570504 17 C 5.439020 3.599685 4.424603 12.080383 2.544383 18 C 1.375573 5.977275 7.784107 6.859462 4.378856 19 C 6.829910 5.038112 4.734639 14.139407 3.860908 20 C 6.781398 4.586031 4.859882 13.430809 3.839489 21 C 6.055185 2.199263 1.323437 12.334740 3.505945 22 C 2.314529 6.419669 7.936226 7.769218 4.751671 23 C 7.359309 5.197680 4.985585 14.379802 4.327128 24 C 2.448262 6.698684 8.664261 5.391958 5.478793 25 C 6.425605 1.323645 1.353426 11.809776 4.038817 26 C 3.733892 7.902013 9.787754 4.832195 6.777292 27 C 2.826341 6.475923 8.609969 4.833400 5.519641 28 C 4.869046 8.759632 10.727538 3.509553 7.870323 29 C 4.210432 7.492860 9.660688 3.510671 6.812412 30 C 5.062384 8.579492 10.672174 2.592225 7.888494 31 C 6.457100 9.711906 11.821880 1.163351 9.204212 32 H 3.327824 4.926441 5.930674 10.929114 2.141651 33 H 2.984719 2.715734 4.210113 9.390228 2.164435 34 H 4.006470 3.298482 3.917985 11.021391 2.202751 35 H 2.762018 5.289914 7.049371 9.265160 2.817257 36 H 4.038940 5.458575 6.746750 11.018830 2.762237 37 H 3.254806 6.374604 7.828942 10.142590 3.496949 38 H 3.747770 1.949214 4.037702 9.598362 1.929525 39 H 5.196231 3.508270 4.763610 11.353375 2.707017 40 H 7.574472 5.860607 5.259340 14.997483 4.724718 41 H 7.517728 5.178753 5.468246 13.819569 4.711136 42 H 6.390455 3.226984 2.153410 12.946251 3.905673 43 H 3.358200 7.254506 8.675266 7.739532 5.764971 44 H 7.139383 2.102542 2.149113 11.998502 4.873256 45 H 4.092929 8.328554 10.065687 5.636322 7.080226 46 H 2.449502 5.704009 7.892062 5.655193 4.724471 47 H 5.836266 9.723326 11.632858 3.489454 8.857163 48 H 4.844460 7.616667 9.834410 3.491473 7.135345 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837528 4.485196 17 C 3.556422 3.638535 1.395847 3.606757 4.887931 18 C 3.664612 4.392002 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860303 5.826878 20 C 4.736303 4.795441 2.440053 4.672054 6.148682 21 C 4.801589 2.524179 3.399568 5.990559 5.395926 22 C 3.912919 4.496540 6.151304 4.781153 2.437350 23 C 5.072636 5.065337 2.795507 5.186950 6.519529 24 C 4.923101 5.511384 6.978106 5.317740 3.577391 25 C 5.569732 3.464774 4.004742 6.468797 6.134982 26 C 6.153054 6.667062 8.284594 6.581819 4.722001 27 C 5.197014 5.739657 6.963630 5.365304 4.113420 28 C 7.342569 7.790692 9.377594 7.654234 5.969712 29 C 6.558453 7.010452 8.228384 6.631772 5.498996 30 C 7.519751 7.943285 9.356035 7.678959 6.297372 31 C 8.893006 9.264991 10.649479 8.982331 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088849 2.863494 4.219226 3.066965 35 H 2.162769 4.182370 3.526793 1.090940 2.737020 36 H 2.169427 4.236193 2.690362 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164054 5.049726 3.426894 5.648161 6.477663 41 H 5.618509 5.708877 3.426470 5.373876 7.003762 42 H 4.965359 2.862824 3.707330 6.236389 5.560432 43 H 4.949912 5.357368 7.149924 5.830901 3.498429 44 H 6.419687 4.447501 4.797087 7.182645 6.979106 45 H 6.339445 6.858987 8.567867 6.881381 4.849456 46 H 4.541328 5.121032 6.101651 4.615279 3.704762 47 H 8.284758 8.705060 10.370765 8.626210 6.868524 48 H 7.023320 7.435416 8.466959 6.967754 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095825 6.828490 4.139488 4.715399 22 C 6.643321 7.240930 1.373288 8.005498 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707173 1.467795 9.227316 9.083149 25 C 4.593748 4.088114 7.273510 5.190206 4.735622 26 C 9.101696 9.074448 2.508411 10.468751 10.447214 27 C 8.044987 7.455834 2.477827 9.343365 8.831465 28 C 10.286774 10.054018 3.777594 11.643891 11.437168 29 C 9.360575 8.614045 3.757830 10.638858 9.975593 30 C 10.406325 9.851858 4.267278 11.724807 11.227260 31 C 11.745576 11.060550 5.696125 13.047269 12.423223 32 H 2.754883 3.848762 4.315792 3.986367 4.821228 33 H 4.123029 4.469498 3.599314 5.447253 5.719866 34 H 2.911259 4.165836 4.695166 4.192883 5.161622 35 H 4.560450 3.809864 4.072292 5.582871 4.971207 36 H 3.376468 2.978584 5.339537 4.162205 3.832171 37 H 4.562152 4.610647 4.326324 5.529882 5.567500 38 H 3.982751 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335983 4.593891 7.095312 3.970975 5.093085 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474720 4.613424 7.991500 5.950030 5.147260 45 H 9.242326 9.483052 2.740984 10.614336 10.832009 46 H 7.264334 6.481482 2.664157 8.516898 7.845687 47 H 11.229208 11.091933 4.655977 12.595952 12.474305 48 H 9.686984 8.682658 4.627605 10.907029 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711881 8.830621 0.000000 24 C 7.844024 2.536932 9.742248 0.000000 25 C 2.088776 7.646945 5.229351 7.989415 0.000000 26 C 8.942866 3.031957 11.056213 1.403336 9.161426 27 C 7.959611 3.767480 9.665126 1.403399 7.749031 28 C 9.986195 4.413396 12.144653 2.424900 9.992336 29 C 9.112901 4.950855 10.887352 2.425464 8.710092 30 C 10.065848 5.213672 12.071546 2.799734 9.789925 31 C 11.299317 6.618850 13.330884 4.228608 10.873298 32 H 4.795745 4.234698 4.850846 5.688860 5.923267 33 H 3.249444 3.771205 6.102927 4.611380 3.889072 34 H 2.646912 4.481984 5.145508 5.960052 4.132204 35 H 6.301964 4.868511 5.727053 4.860582 6.450384 36 H 5.962358 5.803521 4.328056 6.373979 6.413517 37 H 6.875238 4.699525 5.950568 5.373734 7.496196 38 H 3.673775 5.579370 5.080084 5.528075 3.133724 39 H 4.563260 7.204537 3.375758 7.307359 4.117118 40 H 4.626088 8.524119 2.163803 9.959944 5.920990 41 H 5.528888 9.387546 2.146254 9.745194 5.216006 42 H 1.080780 6.910114 4.801626 8.229454 3.148697 43 H 7.575063 1.081149 9.802909 2.946123 8.440428 44 H 3.133947 8.478225 5.777499 8.570720 1.081153 45 H 9.127099 2.741346 11.320248 2.164144 9.570425 46 H 7.298301 4.026475 8.742697 2.147549 6.978076 47 H 10.871458 5.079607 13.145592 3.409910 10.937016 48 H 9.411649 5.892244 11.021973 3.410703 8.778608 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717540 3.718130 2.451781 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510301 8.385450 33 H 5.716851 4.881195 6.806508 6.119052 6.982108 34 H 7.005531 6.401316 8.222845 7.713009 8.537703 35 H 6.182642 4.658016 7.120298 5.838351 6.975624 36 H 7.659282 6.337879 8.712960 7.571449 8.677665 37 H 6.512131 5.578427 7.609189 6.822836 7.747767 38 H 6.868399 5.147600 7.712167 6.221555 7.433793 39 H 8.701827 6.876634 9.572253 7.940958 9.237190 40 H 11.144831 10.183113 12.369359 11.506590 12.538440 41 H 11.132187 9.361908 12.046641 10.424368 11.727793 42 H 9.263504 8.506350 10.389205 9.717946 10.598539 43 H 2.930088 4.310252 4.261863 5.311692 5.293936 44 H 9.745310 8.179847 10.467792 9.021997 10.139127 45 H 1.085408 3.406570 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877282 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295801 3.306840 0.000000 34 H 9.899882 2.580933 1.778833 0.000000 35 H 8.215278 3.061753 4.278846 4.722919 0.000000 36 H 9.952627 2.503039 4.740266 4.524236 1.775893 37 H 9.054256 2.485513 4.903850 4.855916 1.774415 38 H 8.597644 4.033055 2.560414 3.472968 3.480696 39 H 10.376848 4.299989 4.507260 4.624589 3.483930 40 H 13.887850 4.520674 6.126480 4.665781 6.465089 41 H 12.858140 5.798298 6.571791 6.165769 5.526651 42 H 11.880091 4.722933 3.644497 2.545669 6.708012 43 H 6.628314 5.173743 4.587987 5.247682 5.931137 44 H 11.127818 6.856599 4.778549 5.183768 7.046707 45 H 4.583595 6.844430 5.935886 7.032741 6.641485 46 H 4.599186 5.558212 4.377833 5.886617 3.815825 47 H 2.672599 8.958695 7.704843 9.070987 8.136037 48 H 2.673289 8.038515 6.602155 8.237562 6.064585 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115729 4.659054 2.402309 0.000000 40 H 4.978528 6.192723 6.007488 4.954014 0.000000 41 H 4.495355 6.265497 4.738739 2.502601 4.302423 42 H 6.196407 7.013962 4.498288 5.230503 4.220454 43 H 6.849895 5.676925 6.556535 8.259584 9.368180 44 H 7.089115 8.242353 3.652964 4.475303 6.711769 45 H 7.968184 6.712083 7.407106 9.221824 11.202934 46 H 5.510515 4.979296 4.222178 5.847610 9.407394 47 H 9.698086 8.517423 8.749435 10.635278 13.285136 48 H 7.818991 7.243589 6.302789 7.904250 11.831342 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430396 7.574255 0.000000 44 H 5.422329 4.165623 9.274273 0.000000 45 H 11.588945 9.326863 2.285487 10.236638 0.000000 46 H 8.331787 7.908027 4.774920 7.380521 4.298010 47 H 13.104220 11.229845 4.720158 11.421545 2.460727 48 H 10.349788 10.106388 6.331262 8.969615 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570014931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027047664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2812 2471. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000832 -0.000001309 -0.000001240 2 9 0.000000528 -0.000000815 0.000000596 3 9 -0.000000769 0.000000890 0.000001896 4 8 -0.000000488 0.000000634 0.000000287 5 7 0.000000019 -0.000000214 0.000001821 6 7 0.000000008 -0.000000149 -0.000000994 7 7 -0.000000161 -0.000000207 0.000001856 8 7 -0.000000007 -0.000000510 0.000002800 9 7 -0.000000576 0.000000683 -0.000002462 10 6 -0.000000144 -0.000000053 0.000000674 11 6 0.000000140 -0.000000052 -0.000000506 12 6 0.000000483 -0.000000466 0.000000862 13 6 -0.000000242 0.000000326 0.000000638 14 6 -0.000000386 0.000000402 -0.000001001 15 6 0.000000189 -0.000000640 -0.000000823 16 6 0.000000393 -0.000000167 0.000001076 17 6 -0.000000470 0.000001006 0.000001308 18 6 0.000000496 -0.000000599 -0.000001317 19 6 -0.000000046 0.000000024 0.000001331 20 6 -0.000000793 0.000001190 0.000001436 21 6 0.000001020 -0.000000673 0.000002611 22 6 0.000000863 -0.000001386 -0.000001442 23 6 -0.000000130 0.000000755 0.000001656 24 6 0.000000168 -0.000000362 -0.000001683 25 6 0.000000236 0.000000670 0.000003307 26 6 0.000000393 -0.000000788 -0.000002122 27 6 -0.000000335 0.000000334 -0.000001327 28 6 0.000000168 -0.000000557 -0.000002191 29 6 -0.000000534 0.000000592 -0.000001607 30 6 -0.000000203 0.000000187 -0.000002094 31 6 -0.000000292 0.000000525 -0.000002335 32 1 0.000000383 -0.000000519 -0.000000508 33 1 0.000000392 -0.000000587 0.000000712 34 1 0.000000675 -0.000001025 0.000000746 35 1 -0.000000609 0.000000854 -0.000001045 36 1 -0.000000496 0.000000715 -0.000000752 37 1 -0.000000268 0.000000289 -0.000001685 38 1 -0.000000347 0.000000736 0.000000991 39 1 -0.000000854 0.000001351 0.000001010 40 1 0.000000319 -0.000000366 0.000001476 41 1 -0.000001100 0.000001748 0.000001653 42 1 0.000000782 -0.000001011 0.000002320 43 1 0.000001142 -0.000001758 -0.000001714 44 1 -0.000000311 0.000000665 0.000003244 45 1 0.000000749 -0.000001336 -0.000002289 46 1 -0.000000452 0.000000657 -0.000001067 47 1 0.000000455 -0.000000836 -0.000002647 48 1 -0.000000819 0.000001155 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001117 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 0.000000060 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -1.03D-10 DEPred=-1.57D-11 R= 6.54D+00 Trust test= 6.54D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.69491102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 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 0.000273 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.500819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645144 2.625602 2 9 0 -3.560380 -0.997024 1.758468 3 9 0 -6.956543 -0.901351 -1.468931 4 8 0 -0.770054 0.266320 -1.211793 5 7 0 -2.127409 1.985369 0.758427 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847149 2.694279 -0.356589 8 7 0 -3.715112 3.485910 0.629578 9 7 0 8.604794 0.948120 -1.738051 10 6 0 -1.495739 -0.219749 -0.106957 11 6 0 -0.874993 -1.587791 0.300830 12 6 0 -1.371147 0.792300 1.060031 13 6 0 -2.971510 -0.418703 -0.465824 14 6 0 -0.802832 -2.540071 -0.894117 15 6 0 0.486434 -1.413603 0.912338 16 6 0 -3.933701 -0.792077 0.472934 17 6 0 -3.419123 -0.218008 -1.772633 18 6 0 2.652040 -0.969279 1.079841 19 6 0 -5.274921 -0.960546 0.168018 20 6 0 -4.754767 -0.376495 -2.130776 21 6 0 -3.248261 2.459385 1.322241 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662753 -0.745291 -1.148032 24 6 0 3.938453 -0.572860 0.494679 25 6 0 -2.827836 3.582713 -0.387836 26 6 0 5.135990 -0.650143 1.222196 27 6 0 3.975495 -0.100833 -0.826437 28 6 0 6.337636 -0.258613 0.653760 29 6 0 5.172003 0.291881 -1.406229 30 6 0 6.360793 0.216247 -0.666392 31 6 0 7.597633 0.619490 -1.257411 32 1 0 -1.535688 -2.012696 1.063690 33 1 0 -0.318980 1.059877 1.182452 34 1 0 -1.749378 0.384430 1.996073 35 1 0 -0.130772 -2.138364 -1.653799 36 1 0 -1.793460 -2.675400 -1.336223 37 1 0 -0.427957 -3.516453 -0.576255 38 1 0 -0.979128 1.217308 -1.286384 39 1 0 -2.687002 0.064196 -2.521125 40 1 0 -5.989051 -1.246849 0.931395 41 1 0 -5.092938 -0.218769 -3.149155 42 1 0 -3.672747 2.036737 2.221833 43 1 0 3.089898 -1.218584 3.241061 44 1 0 -2.894409 4.325749 -1.170368 45 1 0 5.135249 -1.030806 2.238663 46 1 0 3.048568 -0.045091 -1.387218 47 1 0 7.260732 -0.322604 1.220843 48 1 0 5.194271 0.659031 -2.427351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550903 4.266662 6.300970 0.000000 5 N 4.998591 3.456610 6.051017 2.946067 0.000000 6 N 2.562269 5.329824 8.685255 3.058428 4.811620 7 N 5.874084 4.586321 6.346004 2.790430 1.350688 8 N 7.092972 4.625476 5.844543 4.736008 2.188384 9 N 9.346484 12.806276 15.673168 9.414328 11.067452 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370911 2.395155 3.813846 12 C 3.594511 2.912428 6.360877 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952457 4.125685 6.394058 2.824503 4.996500 15 C 1.749860 4.155259 7.831395 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249437 9.941113 4.299886 5.628179 19 C 6.549093 2.338913 2.347544 4.868563 4.351302 20 C 7.389892 4.115561 2.358248 4.139527 4.563870 21 C 5.881055 3.497781 5.730319 4.168018 1.341225 22 C 1.713114 6.007159 10.138360 5.043650 5.803895 23 C 7.500754 3.595982 1.342097 4.996591 4.856927 24 C 3.976587 7.616401 11.075406 5.078022 6.588535 25 C 7.018636 5.110502 6.190463 3.988964 2.087109 26 C 4.704941 8.719792 12.390910 6.453338 7.740671 27 C 4.966001 8.017126 10.980122 4.775304 6.641496 28 C 6.079131 9.986809 13.477913 7.367163 8.758048 29 C 6.285008 9.377158 12.187263 5.945292 7.799683 30 C 6.760637 10.285021 13.388224 7.151849 8.786893 31 C 8.185519 11.670900 14.634950 8.375261 10.025252 32 H 2.798282 2.369321 6.085633 3.310277 4.053128 33 H 3.249189 3.881921 7.411714 2.562345 2.075271 34 H 3.285825 2.290109 6.385457 3.356103 2.058563 35 H 4.398228 4.970758 6.939419 2.527163 5.177893 36 H 4.823023 3.939044 5.460979 3.117139 5.120728 37 H 3.893256 4.648712 7.089292 3.851013 5.910969 38 H 5.148872 4.564784 6.344410 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330214 3.841811 40 H 6.966787 2.577772 2.610933 5.841306 5.038792 41 H 8.342803 5.199921 2.600402 4.761934 5.377897 42 H 5.774131 3.071000 5.747819 4.832162 2.128912 43 H 2.450279 6.817138 11.100254 6.077176 6.606745 44 H 7.961949 6.111752 6.626663 4.581874 3.128245 45 H 4.438191 8.708943 12.648101 6.961378 8.002164 46 H 4.890284 7.381037 10.042017 3.835313 5.959639 47 H 6.784024 10.855430 14.481048 8.411782 9.678728 48 H 7.108607 9.844161 12.288029 6.099588 8.094156 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686470 12.799458 0.000000 10 C 3.187325 2.945737 4.381782 10.297823 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560157 2.418867 3.596525 10.362092 1.549720 13 C 4.629037 3.311612 4.122966 11.725936 1.531752 14 C 3.005541 5.364509 6.864071 10.068919 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498526 4.146865 4.286431 12.850315 2.570504 17 C 5.439021 3.599681 4.424617 12.080383 2.544383 18 C 1.375573 5.977265 7.784091 6.859462 4.378854 19 C 6.829907 5.038113 4.734661 14.139399 3.860908 20 C 6.781400 4.586026 4.859898 13.430812 3.839489 21 C 6.055166 2.199263 1.323437 12.334676 3.505952 22 C 2.314530 6.419677 7.936226 7.769215 4.751676 23 C 7.359309 5.197678 4.985605 14.379801 4.327127 24 C 2.448262 6.698660 8.664229 5.391957 5.478786 25 C 6.425587 1.323645 1.353425 11.809708 4.038824 26 C 3.733888 7.902023 9.787755 4.832195 6.777295 27 C 2.826346 6.475847 8.609886 4.833400 5.519619 28 C 4.869044 8.759628 10.727524 3.509554 7.870322 29 C 4.210436 7.492781 9.660597 3.510671 6.812390 30 C 5.062384 8.579449 10.672118 2.592225 7.888483 31 C 6.457101 9.711856 11.821814 1.163351 9.204200 32 H 3.327824 4.926441 5.930684 10.929116 2.141651 33 H 2.984696 2.715736 4.210109 9.390185 2.164436 34 H 4.006454 3.298482 3.917984 11.021357 2.202749 35 H 2.762026 5.289910 7.049380 9.265182 2.817257 36 H 4.038946 5.458573 6.746767 11.018850 2.762237 37 H 3.254819 6.374602 7.828953 10.142622 3.496949 38 H 3.747759 1.949211 4.037706 9.598335 1.929526 39 H 5.196233 3.508263 4.763619 11.353378 2.707016 40 H 7.574467 5.860609 5.259363 14.997471 4.724718 41 H 7.517733 5.178747 5.468261 13.819578 4.711136 42 H 6.390438 3.226984 2.153410 12.946188 3.905683 43 H 3.358199 7.254517 8.675267 7.739525 5.764977 44 H 7.139365 2.102542 2.149113 11.998430 4.873262 45 H 4.092920 8.328594 10.065723 5.636324 7.080237 46 H 2.449513 5.703893 7.891945 5.655193 4.724436 47 H 5.836262 9.723342 11.632864 3.489455 8.857168 48 H 4.844467 7.616554 9.834285 3.491472 7.135315 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837532 4.485193 17 C 3.556424 3.638533 1.395847 3.606764 4.887933 18 C 3.664611 4.391991 5.858031 4.277854 2.217055 19 C 4.446397 4.371226 2.449705 4.860310 5.826876 20 C 4.736306 4.795438 2.440053 4.672064 6.148685 21 C 4.801596 2.524180 3.399582 5.990570 5.395924 22 C 3.912920 4.496545 6.151307 4.781150 2.437350 23 C 5.072638 5.065334 2.795507 5.186959 6.519529 24 C 4.923101 5.511364 6.978102 5.317748 3.577391 25 C 5.569737 3.464775 4.004754 6.468806 6.134982 26 C 6.153050 6.667067 8.284596 6.581809 4.721997 27 C 5.197019 5.739602 6.963616 5.365339 4.113423 28 C 7.342567 7.790687 9.377595 7.654231 5.969710 29 C 6.558458 7.010397 8.228371 6.631807 5.498999 30 C 7.519752 7.943253 9.356028 7.678975 6.297372 31 C 8.893009 9.264956 10.649471 8.982350 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863488 4.219225 3.066962 35 H 2.162769 4.182368 3.526799 1.090940 2.737021 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738431 3.884107 2.130351 3.602701 4.903392 40 H 5.164053 5.049724 3.426894 5.648167 6.477659 41 H 5.618512 5.708874 3.426470 5.373886 7.003766 42 H 4.965369 2.862825 3.707347 6.236403 5.560432 43 H 4.949913 5.357375 7.149927 5.830898 3.498429 44 H 6.419691 4.447502 4.797099 7.182653 6.979106 45 H 6.339435 6.859014 8.567873 6.881351 4.849449 46 H 4.541339 5.120950 6.101630 4.615338 3.704769 47 H 8.284754 8.705068 10.370769 8.626197 6.868520 48 H 7.023328 7.435342 8.466940 6.967804 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749818 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391880 8.094458 2.428196 0.000000 21 C 3.429746 4.095836 6.828473 4.139507 4.715412 22 C 6.643319 7.240936 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875235 7.707175 1.467794 9.227311 9.083152 25 C 4.593763 4.088125 7.273496 5.190223 4.735635 26 C 9.101694 9.074454 2.508410 10.468750 10.447219 27 C 8.044971 7.455830 2.477827 9.343353 8.831464 28 C 10.286770 10.054023 3.777593 11.643888 11.437174 29 C 9.360559 8.614040 3.757829 10.638846 9.975593 30 C 10.406315 9.851858 4.267277 11.724800 11.227263 31 C 11.745564 11.060551 5.696124 13.047261 12.423226 32 H 2.754881 3.848761 4.315791 3.986366 4.821228 33 H 4.123028 4.469498 3.599301 5.447251 5.719865 34 H 2.911252 4.165829 4.695156 4.192875 5.161614 35 H 4.560455 3.809875 4.072295 5.582880 4.971219 36 H 3.376475 2.978592 5.339540 4.162215 3.832182 37 H 4.562155 4.610654 4.326330 5.529888 5.567509 38 H 3.982754 2.872307 4.854438 5.031121 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154406 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336006 4.593905 7.095295 3.970998 5.093100 43 H 7.561440 8.276813 2.219176 8.915177 9.544869 44 H 5.474735 4.613435 7.991487 5.950045 5.147273 45 H 9.242329 9.483060 2.740982 10.614337 10.832015 46 H 7.264312 6.481472 2.664158 8.516882 7.845683 47 H 11.229208 11.091941 4.655976 12.595952 12.474313 48 H 9.686962 8.682650 4.627605 10.907014 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711896 8.830622 0.000000 24 C 7.843993 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229366 7.989386 0.000000 26 C 8.942865 3.031958 11.056215 1.403336 9.161430 27 C 7.959534 3.767476 9.665121 1.403399 7.748948 28 C 9.986180 4.413396 12.144655 2.424900 9.992326 29 C 9.112818 4.950850 10.887347 2.425464 8.710001 30 C 10.065796 5.213669 12.071545 2.799734 9.789872 31 C 11.299258 6.618848 13.330883 4.228607 10.873236 32 H 4.795755 4.234697 4.850845 5.688859 5.923274 33 H 3.249438 3.771211 6.102925 4.611355 3.889070 34 H 2.646911 4.481989 5.145500 5.960034 4.132204 35 H 6.301972 4.868510 5.727065 4.860591 6.450391 36 H 5.962374 5.803519 4.328067 6.373986 6.413529 37 H 6.875248 4.699519 5.950576 5.373748 7.496204 38 H 3.673778 5.579379 5.080087 5.528064 3.133728 39 H 4.563267 7.204546 3.375758 7.307364 4.117125 40 H 4.626107 8.524113 2.163803 9.959935 5.921007 41 H 5.528899 9.387552 2.146254 9.745200 5.216018 42 H 1.080780 6.910111 4.801645 8.229424 3.148696 43 H 7.575063 1.081149 9.802910 2.946119 8.440433 44 H 3.133947 8.478231 5.777515 8.570692 1.081153 45 H 9.127130 2.741351 11.320250 2.164144 9.570464 46 H 7.298193 4.026470 8.742688 2.147550 6.977954 47 H 10.871461 5.079609 13.145596 3.409910 10.937027 48 H 9.411538 5.892238 11.021966 3.410703 8.778481 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510306 8.385451 33 H 5.716857 4.881126 6.806501 6.118985 6.982070 34 H 7.005535 6.401266 8.222840 7.712959 8.537674 35 H 6.182632 4.658056 7.120294 5.838390 6.975642 36 H 7.659273 6.337911 8.712957 7.571482 8.677680 37 H 6.512117 5.578480 7.609186 6.822889 7.747793 38 H 6.868408 5.147556 7.712168 6.221510 7.433771 39 H 8.701836 6.876632 9.572262 7.940957 9.237194 40 H 11.144827 10.183099 12.369353 11.506576 12.538430 41 H 11.132195 9.361912 12.046650 10.424374 11.727801 42 H 9.263501 8.506277 10.389189 9.717868 10.598488 43 H 2.930091 4.310242 4.261862 5.311682 5.293929 44 H 9.745316 8.179762 10.467783 9.021903 10.139072 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295760 3.306840 0.000000 34 H 9.899850 2.580933 1.778833 0.000000 35 H 8.215298 3.061753 4.278842 4.722917 0.000000 36 H 9.952645 2.503040 4.740265 4.524235 1.775893 37 H 9.054286 2.485512 4.903848 4.855915 1.774415 38 H 8.597619 4.033056 2.560416 3.472967 3.480695 39 H 10.376852 4.299988 4.507260 4.624583 3.483940 40 H 13.887839 4.520671 6.126477 4.665773 6.465096 41 H 12.858148 5.798298 6.571791 6.165762 5.526665 42 H 11.880034 4.722947 3.644492 2.545670 6.708024 43 H 6.628307 5.173742 4.587995 5.247689 5.931135 44 H 11.127753 6.856605 4.778548 5.183767 7.046713 45 H 4.583596 6.844419 5.935920 7.032768 6.641455 46 H 4.599186 5.558221 4.377732 5.886546 3.815895 47 H 2.672600 8.958690 7.704853 9.070996 8.136024 48 H 2.673289 8.038523 6.602067 8.237496 6.064642 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115733 4.659061 2.402309 0.000000 40 H 4.978537 6.192727 6.007490 4.954014 0.000000 41 H 4.495366 6.265507 4.738741 2.502602 4.302423 42 H 6.196428 7.013977 4.498292 5.230512 4.220478 43 H 6.849893 5.676919 6.556546 8.259593 9.368173 44 H 7.089125 8.242360 3.652967 4.475310 6.711785 45 H 7.968156 6.712039 7.407131 9.221834 11.202932 46 H 5.510568 4.979381 4.222103 5.847602 9.407377 47 H 9.698074 8.517404 8.749446 10.635288 13.285133 48 H 7.819039 7.243664 6.302724 7.904245 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430402 7.574253 0.000000 44 H 5.422341 4.165623 9.274280 0.000000 45 H 11.588952 9.326891 2.285503 10.236679 0.000000 46 H 8.331789 7.907928 4.774909 7.380396 4.298010 47 H 13.104230 11.229846 4.720161 11.421557 2.460729 48 H 10.349793 10.106285 6.331249 8.969480 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570769464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027802810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 820. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000954 -0.000001502 -0.000001009 2 9 0.000000657 -0.000000872 0.000000856 3 9 -0.000000289 0.000000940 0.000002019 4 8 -0.000000347 0.000000649 0.000000611 5 7 0.000000589 -0.000000457 0.000001748 6 7 0.000000074 -0.000000242 -0.000001218 7 7 0.000000080 0.000000654 0.000002451 8 7 0.000000619 0.000000100 0.000003606 9 7 -0.000000562 0.000000694 -0.000002449 10 6 0.000000039 0.000000214 0.000000161 11 6 0.000000034 -0.000000254 -0.000000468 12 6 0.000000274 -0.000000577 0.000000983 13 6 -0.000000139 0.000000244 0.000001019 14 6 -0.000000328 0.000000564 -0.000001052 15 6 0.000000332 -0.000000365 -0.000000890 16 6 -0.000000009 -0.000000137 0.000000772 17 6 -0.000000672 0.000000963 0.000000996 18 6 0.000000328 -0.000000679 -0.000001437 19 6 0.000000188 0.000000012 0.000001433 20 6 -0.000000623 0.000001246 0.000001465 21 6 0.000000076 -0.000000716 0.000002200 22 6 0.000000725 -0.000001249 -0.000001430 23 6 -0.000000744 0.000000659 0.000001541 24 6 0.000000178 -0.000000361 -0.000001600 25 6 -0.000000317 -0.000000253 0.000002221 26 6 0.000000413 -0.000000763 -0.000002034 27 6 -0.000000222 0.000000300 -0.000001476 28 6 0.000000300 -0.000000465 -0.000002365 29 6 -0.000000457 0.000000610 -0.000001646 30 6 -0.000000244 0.000000181 -0.000002024 31 6 -0.000000450 0.000000422 -0.000002259 32 1 0.000000300 -0.000000543 -0.000000502 33 1 0.000000482 -0.000000672 0.000000662 34 1 0.000000775 -0.000000977 0.000000887 35 1 -0.000000623 0.000000833 -0.000001040 36 1 -0.000000516 0.000000735 -0.000000742 37 1 -0.000000273 0.000000297 -0.000001635 38 1 -0.000000453 0.000000596 0.000000989 39 1 -0.000000885 0.000001372 0.000000955 40 1 0.000000269 -0.000000353 0.000001407 41 1 -0.000001081 0.000001745 0.000001673 42 1 0.000000882 -0.000001146 0.000002371 43 1 0.000001061 -0.000001796 -0.000001643 44 1 -0.000000283 0.000000690 0.000003304 45 1 0.000000777 -0.000001270 -0.000002305 46 1 -0.000000498 0.000000626 -0.000001036 47 1 0.000000409 -0.000000814 -0.000002663 48 1 -0.000000802 0.000001114 -0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003606 RMS 0.000001118 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 0.000000059 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= 1.11D-10 DEPred=-2.50D-11 R=-4.42D+00 Trust test=-4.42D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.00362108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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-0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.013052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645124 2.625603 2 9 0 -3.560386 -0.997032 1.758461 3 9 0 -6.956532 -0.901359 -1.468957 4 8 0 -0.770050 0.266347 -1.211774 5 7 0 -2.127426 1.985370 0.758455 6 7 0 1.553467 -1.072885 0.258502 7 7 0 -1.847165 2.694295 -0.356551 8 7 0 -3.715150 3.485888 0.629603 9 7 0 8.604810 0.948065 -1.738072 10 6 0 -1.495740 -0.219736 -0.106948 11 6 0 -0.874989 -1.587780 0.300827 12 6 0 -1.371156 0.792303 1.060051 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540048 -0.894128 15 6 0 0.486437 -1.413591 0.912337 16 6 0 -3.933701 -0.792080 0.472926 17 6 0 -3.419115 -0.217993 -1.772635 18 6 0 2.652044 -0.969271 1.079840 19 6 0 -5.274919 -0.960555 0.168002 20 6 0 -4.754756 -0.376485 -2.130786 21 6 0 -3.248293 2.459362 1.322260 22 6 0 2.407037 -1.242418 2.403199 23 6 0 -5.662745 -0.745293 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827868 3.582710 -0.387804 26 6 0 5.135990 -0.650096 1.222210 27 6 0 3.975511 -0.100893 -0.826462 28 6 0 6.337637 -0.258579 0.653769 29 6 0 5.172021 0.291808 -1.406258 30 6 0 6.360804 0.216219 -0.666406 31 6 0 7.597646 0.619448 -1.257429 32 1 0 -1.535683 -2.012693 1.063684 33 1 0 -0.318991 1.059886 1.182474 34 1 0 -1.749384 0.384423 1.996089 35 1 0 -0.130765 -2.138333 -1.653806 36 1 0 -1.793452 -2.675378 -1.336235 37 1 0 -0.427946 -3.516431 -0.576274 38 1 0 -0.979133 1.217334 -1.286361 39 1 0 -2.686992 0.064220 -2.521121 40 1 0 -5.989052 -1.246867 0.931372 41 1 0 -5.092922 -0.218755 -3.149165 42 1 0 -3.672781 2.036698 2.221843 43 1 0 3.089897 -1.218564 3.241063 44 1 0 -2.894443 4.325754 -1.170329 45 1 0 5.135242 -1.030708 2.238696 46 1 0 3.048589 -0.045187 -1.387254 47 1 0 7.260728 -0.322533 1.220865 48 1 0 5.194296 0.658911 -2.427397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550890 4.266661 6.300971 0.000000 5 N 4.998576 3.456603 6.051019 2.946067 0.000000 6 N 2.562269 5.329833 8.685254 3.058430 4.811637 7 N 5.874068 4.586316 6.346007 2.790432 1.350688 8 N 7.092959 4.625456 5.844523 4.736003 2.188384 9 N 9.346486 12.806293 15.673167 9.414337 11.067499 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594497 2.912426 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826810 14 C 3.952464 4.125685 6.394048 2.824505 4.996500 15 C 1.749860 4.155265 7.831394 2.985431 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615595 2.750762 3.595786 18 C 2.537308 6.249447 9.941112 4.299881 5.628190 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358248 4.139528 4.563872 21 C 5.881042 3.497761 5.730303 4.168013 1.341226 22 C 1.713114 6.007165 10.138360 5.043638 5.803891 23 C 7.500755 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616413 11.075405 5.078022 6.588558 25 C 7.018622 5.110487 6.190448 3.988960 2.087109 26 C 4.704941 8.719798 12.390908 6.453329 7.740669 27 C 4.966003 8.017146 10.980124 4.775320 6.641558 28 C 6.079132 9.986817 13.477910 7.367158 8.758057 29 C 6.285011 9.377179 12.187263 5.945308 7.799748 30 C 6.760639 10.285036 13.388223 7.151855 8.786932 31 C 8.185521 11.670916 14.634948 8.375268 10.025297 32 H 2.798285 2.369325 6.085633 3.310276 4.053126 33 H 3.249173 3.881922 7.411715 2.562339 2.075271 34 H 3.285810 2.290112 6.385465 3.356103 2.058564 35 H 4.398233 4.970758 6.939407 2.527165 5.177893 36 H 4.823029 3.939041 5.460967 3.117144 5.120726 37 H 3.893269 4.648714 7.089282 3.851014 5.910969 38 H 5.148859 4.564781 6.344407 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330217 3.841815 40 H 6.966792 2.577773 2.610933 5.841307 5.038790 41 H 8.342798 5.199921 2.600403 4.761935 5.377901 42 H 5.774119 3.070974 5.747800 4.832155 2.128911 43 H 2.450278 6.817143 11.100254 6.077163 6.606739 44 H 7.961935 6.111738 6.626647 4.581871 3.128245 45 H 4.438191 8.708944 12.648100 6.961363 8.002137 46 H 4.890286 7.381063 10.042020 3.835343 5.959728 47 H 6.784024 10.855435 14.481045 8.411772 9.678723 48 H 7.108609 9.844187 12.288030 6.099613 8.094243 6 7 8 9 10 6 N 0.000000 7 N 5.112166 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686520 12.799525 0.000000 10 C 3.187331 2.945739 4.381774 10.297836 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560173 2.418867 3.596525 10.362126 1.549720 13 C 4.629040 3.311614 4.122951 11.725944 1.531752 14 C 3.005534 5.364512 6.864059 10.068900 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498532 4.146863 4.286411 12.850326 2.570504 17 C 5.439020 3.599686 4.424603 12.080383 2.544383 18 C 1.375573 5.977275 7.784107 6.859462 4.378856 19 C 6.829910 5.038113 4.734640 14.139407 3.860907 20 C 6.781397 4.586031 4.859882 13.430810 3.839489 21 C 6.055184 2.199263 1.323437 12.334735 3.505944 22 C 2.314529 6.419670 7.936227 7.769218 4.751672 23 C 7.359309 5.197681 4.985586 14.379802 4.327128 24 C 2.448262 6.698682 8.664259 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809771 4.038817 26 C 3.733892 7.902018 9.787759 4.832195 6.777293 27 C 2.826342 6.475913 8.609959 4.833400 5.519638 28 C 4.869046 8.759635 10.727542 3.509554 7.870324 29 C 4.210433 7.492850 9.660678 3.510672 6.812409 30 C 5.062384 8.579489 10.672171 2.592225 7.888493 31 C 6.457100 9.711902 11.821875 1.163351 9.204212 32 H 3.327824 4.926441 5.930674 10.929114 2.141651 33 H 2.984717 2.715733 4.210113 9.390225 2.164435 34 H 4.006468 3.298482 3.917985 11.021388 2.202751 35 H 2.762018 5.289914 7.049371 9.265162 2.817257 36 H 4.038940 5.458576 6.746750 11.018832 2.762237 37 H 3.254807 6.374605 7.828942 10.142593 3.496949 38 H 3.747769 1.949215 4.037703 9.598360 1.929525 39 H 5.196230 3.508271 4.763610 11.353376 2.707017 40 H 7.574472 5.860608 5.259340 14.997482 4.724718 41 H 7.517728 5.178754 5.468247 13.819570 4.711136 42 H 6.390453 3.226984 2.153410 12.946247 3.905673 43 H 3.358200 7.254507 8.675267 7.739531 5.764972 44 H 7.139382 2.102542 2.149113 11.998497 4.873257 45 H 4.092927 8.328563 10.065698 5.636322 7.080229 46 H 2.449504 5.703992 7.892045 5.655194 4.724466 47 H 5.836265 9.723333 11.632866 3.489454 8.857165 48 H 4.844461 7.616651 9.834393 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485196 17 C 3.556422 3.638535 1.395847 3.606757 4.887930 18 C 3.664612 4.392002 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736303 4.795441 2.440053 4.672054 6.148682 21 C 4.801589 2.524179 3.399568 5.990559 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511383 6.978106 5.317740 3.577391 25 C 5.569732 3.464774 4.004742 6.468797 6.134982 26 C 6.153053 6.667065 8.284595 6.581816 4.722000 27 C 5.197015 5.739650 6.963628 5.365309 4.113421 28 C 7.342569 7.790694 9.377595 7.654232 5.969711 29 C 6.558454 7.010445 8.228382 6.631776 5.498997 30 C 7.519751 7.943282 9.356034 7.678960 6.297372 31 C 8.893007 9.264989 10.649478 8.982333 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088849 2.863494 4.219226 3.066965 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728798 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164053 5.049726 3.426894 5.648161 6.477663 41 H 5.618509 5.708877 3.426470 5.373876 7.003762 42 H 4.965359 2.862824 3.707330 6.236388 5.560432 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797088 7.182645 6.979106 45 H 6.339443 6.858994 8.567869 6.881375 4.849455 46 H 4.541330 5.121020 6.101647 4.615289 3.704763 47 H 8.284757 8.705064 10.370766 8.626206 6.868523 48 H 7.023322 7.435405 8.466956 6.967762 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095825 6.828489 4.139488 4.715399 22 C 6.643321 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707173 1.467795 9.227316 9.083149 25 C 4.593748 4.088114 7.273510 5.190207 4.735622 26 C 9.101697 9.074449 2.508411 10.468751 10.447214 27 C 8.044985 7.455833 2.477827 9.343363 8.831465 28 C 10.286774 10.054019 3.777594 11.643891 11.437169 29 C 9.360573 8.614043 3.757830 10.638856 9.975593 30 C 10.406324 9.851857 4.267278 11.724806 11.227260 31 C 11.745575 11.060550 5.696125 13.047268 12.423223 32 H 2.754883 3.848762 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599314 5.447252 5.719866 34 H 2.911259 4.165836 4.695165 4.192883 5.161622 35 H 4.560451 3.809864 4.072292 5.582872 4.971207 36 H 3.376469 2.978584 5.339537 4.162206 3.832171 37 H 4.562152 4.610647 4.326324 5.529882 5.567500 38 H 3.982752 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335983 4.593891 7.095311 3.970975 5.093085 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474721 4.613425 7.991500 5.950030 5.147261 45 H 9.242328 9.483054 2.740984 10.614337 10.832010 46 H 7.264331 6.481479 2.664157 8.516895 7.845686 47 H 11.229209 11.091934 4.655977 12.595953 12.474306 48 H 9.686980 8.682657 4.627605 10.907027 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711881 8.830622 0.000000 24 C 7.844022 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229352 7.989413 0.000000 26 C 8.942871 3.031957 11.056214 1.403336 9.161431 27 C 7.959601 3.767479 9.665125 1.403399 7.749020 28 C 9.986198 4.413396 12.144654 2.424900 9.992340 29 C 9.112891 4.950854 10.887351 2.425464 8.710081 30 C 10.065844 5.213672 12.071546 2.799734 9.789922 31 C 11.299313 6.618850 13.330884 4.228608 10.873294 32 H 4.795745 4.234698 4.850846 5.688860 5.923268 33 H 3.249444 3.771207 6.102927 4.611378 3.889072 34 H 2.646912 4.481985 5.145509 5.960051 4.132204 35 H 6.301964 4.868511 5.727054 4.860583 6.450384 36 H 5.962358 5.803520 4.328056 6.373979 6.413517 37 H 6.875238 4.699524 5.950568 5.373735 7.496197 38 H 3.673775 5.579371 5.080084 5.528074 3.133724 39 H 4.563260 7.204538 3.375758 7.307360 4.117118 40 H 4.626087 8.524119 2.163803 9.959943 5.920990 41 H 5.528889 9.387546 2.146254 9.745194 5.216007 42 H 1.080780 6.910114 4.801626 8.229453 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478227 5.777500 8.570719 1.081153 45 H 9.127108 2.741348 11.320249 2.164144 9.570436 46 H 7.298284 4.026474 8.742695 2.147549 6.978057 47 H 10.871464 5.079608 13.145594 3.409910 10.937024 48 H 9.411635 5.892243 11.021972 3.410703 8.778591 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716855 4.881186 6.806510 6.119043 6.982105 34 H 7.005533 6.401309 8.222846 7.713002 8.537700 35 H 6.182639 4.658022 7.120296 5.838357 6.975625 36 H 7.659279 6.337884 8.712958 7.571453 8.677666 37 H 6.512127 5.578434 7.609186 6.822843 7.747769 38 H 6.868402 5.147594 7.712169 6.221549 7.433791 39 H 8.701828 6.876633 9.572255 7.940957 9.237190 40 H 11.144832 10.183111 12.369359 11.506589 12.538439 41 H 11.132188 9.361908 12.046642 10.424368 11.727793 42 H 9.263508 8.506341 10.389208 9.717937 10.598536 43 H 2.930089 4.310250 4.261864 5.311691 5.293935 44 H 9.745316 8.179836 10.467796 9.021986 10.139123 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295798 3.306841 0.000000 34 H 9.899879 2.580933 1.778833 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952628 2.503039 4.740266 4.524236 1.775893 37 H 9.054259 2.485512 4.903850 4.855916 1.774415 38 H 8.597642 4.033055 2.560414 3.472968 3.480696 39 H 10.376848 4.299989 4.507260 4.624589 3.483930 40 H 13.887849 4.520673 6.126479 4.665781 6.465089 41 H 12.858141 5.798298 6.571791 6.165770 5.526651 42 H 11.880087 4.722933 3.644497 2.545669 6.708012 43 H 6.628313 5.173743 4.587989 5.247682 5.931137 44 H 11.127814 6.856599 4.778549 5.183768 7.046707 45 H 4.583595 6.844428 5.935895 7.032748 6.641479 46 H 4.599187 5.558213 4.377817 5.886606 3.815836 47 H 2.672599 8.958694 7.704848 9.070991 8.136033 48 H 2.673289 8.038516 6.602142 8.237553 6.064594 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115728 4.659054 2.402309 0.000000 40 H 4.978528 6.192723 6.007488 4.954014 0.000000 41 H 4.495355 6.265497 4.738740 2.502601 4.302423 42 H 6.196407 7.013962 4.498288 5.230503 4.220453 43 H 6.849895 5.676924 6.556536 8.259585 9.368179 44 H 7.089115 8.242353 3.652964 4.475304 6.711769 45 H 7.968178 6.712074 7.407112 9.221826 11.202934 46 H 5.510523 4.979310 4.222166 5.847608 9.407392 47 H 9.698082 8.517417 8.749439 10.635279 13.285137 48 H 7.818998 7.243600 6.302780 7.904249 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430396 7.574256 0.000000 44 H 5.422330 4.165623 9.274274 0.000000 45 H 11.588946 9.326872 2.285491 10.236649 0.000000 46 H 8.331786 7.908012 4.774918 7.380502 4.298010 47 H 13.104221 11.229851 4.720159 11.421553 2.460727 48 H 10.349788 10.106374 6.331260 8.969597 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570411292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027444001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2509 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000801 -0.000001311 -0.000001142 2 9 0.000000550 -0.000000831 0.000000652 3 9 -0.000000667 0.000000897 0.000001923 4 8 -0.000000439 0.000000619 0.000000277 5 7 0.000000188 -0.000000310 0.000001790 6 7 0.000000126 -0.000000118 -0.000000929 7 7 -0.000000210 -0.000000145 0.000001718 8 7 0.000000060 -0.000000535 0.000002658 9 7 -0.000000567 0.000000693 -0.000002464 10 6 -0.000000051 -0.000000030 0.000000643 11 6 0.000000112 -0.000000051 -0.000000537 12 6 0.000000483 -0.000000503 0.000000848 13 6 -0.000000130 0.000000355 0.000000694 14 6 -0.000000381 0.000000385 -0.000001001 15 6 0.000000290 -0.000000628 -0.000000868 16 6 0.000000241 -0.000000217 0.000001203 17 6 -0.000000607 0.000001015 0.000001094 18 6 0.000000360 -0.000000608 -0.000001369 19 6 -0.000000090 0.000000033 0.000001248 20 6 -0.000000853 0.000001165 0.000001503 21 6 0.000000855 -0.000000508 0.000002633 22 6 0.000000906 -0.000001384 -0.000001531 23 6 -0.000000118 0.000000777 0.000001608 24 6 0.000000131 -0.000000377 -0.000001663 25 6 0.000000202 0.000000681 0.000003468 26 6 0.000000424 -0.000000782 -0.000002149 27 6 -0.000000319 0.000000351 -0.000001342 28 6 0.000000179 -0.000000540 -0.000002257 29 6 -0.000000487 0.000000584 -0.000001571 30 6 -0.000000195 0.000000184 -0.000002086 31 6 -0.000000389 0.000000489 -0.000002291 32 1 0.000000339 -0.000000529 -0.000000479 33 1 0.000000423 -0.000000585 0.000000704 34 1 0.000000648 -0.000001057 0.000000803 35 1 -0.000000596 0.000000871 -0.000001051 36 1 -0.000000526 0.000000714 -0.000000761 37 1 -0.000000270 0.000000296 -0.000001677 38 1 -0.000000376 0.000000751 0.000001011 39 1 -0.000000828 0.000001357 0.000001009 40 1 0.000000335 -0.000000363 0.000001477 41 1 -0.000001077 0.000001746 0.000001684 42 1 0.000000768 -0.000001051 0.000002375 43 1 0.000001135 -0.000001761 -0.000001706 44 1 -0.000000299 0.000000622 0.000003278 45 1 0.000000747 -0.000001331 -0.000002269 46 1 -0.000000439 0.000000650 -0.000001060 47 1 0.000000436 -0.000000829 -0.000002651 48 1 -0.000000822 0.000001150 -0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003468 RMS 0.000001116 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 0.000000053 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= -9.19D-11 DEPred=-2.01D-11 R= 4.56D+00 Trust test= 4.56D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.29661330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00493 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.215988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645148 2.625602 2 9 0 -3.560379 -0.997021 1.758470 3 9 0 -6.956544 -0.901350 -1.468927 4 8 0 -0.770054 0.266316 -1.211795 5 7 0 -2.127406 1.985369 0.758424 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847146 2.694278 -0.356593 8 7 0 -3.715107 3.485912 0.629574 9 7 0 8.604792 0.948127 -1.738047 10 6 0 -1.495739 -0.219751 -0.106958 11 6 0 -0.874993 -1.587793 0.300830 12 6 0 -1.371145 0.792300 1.060029 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802833 -2.540073 -0.894116 15 6 0 0.486433 -1.413605 0.912338 16 6 0 -3.933701 -0.792076 0.472936 17 6 0 -3.419124 -0.218010 -1.772633 18 6 0 2.652039 -0.969281 1.079841 19 6 0 -5.274921 -0.960544 0.168021 20 6 0 -4.754768 -0.376496 -2.130775 21 6 0 -3.248257 2.459387 1.322238 22 6 0 2.407035 -1.242440 2.403199 23 6 0 -5.662754 -0.745290 -1.148029 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827832 3.582712 -0.387840 26 6 0 5.135990 -0.650148 1.222195 27 6 0 3.975493 -0.100826 -0.826434 28 6 0 6.337635 -0.258616 0.653760 29 6 0 5.172001 0.291890 -1.406225 30 6 0 6.360792 0.216250 -0.666391 31 6 0 7.597631 0.619496 -1.257409 32 1 0 -1.535689 -2.012697 1.063691 33 1 0 -0.318977 1.059876 1.182449 34 1 0 -1.749375 0.384431 1.996072 35 1 0 -0.130772 -2.138368 -1.653798 36 1 0 -1.793461 -2.675402 -1.336223 37 1 0 -0.427960 -3.516455 -0.576253 38 1 0 -0.979127 1.217305 -1.286387 39 1 0 -2.687004 0.064192 -2.521125 40 1 0 -5.989051 -1.246845 0.931398 41 1 0 -5.092940 -0.218772 -3.149153 42 1 0 -3.672743 2.036740 2.221831 43 1 0 3.089898 -1.218587 3.241061 44 1 0 -2.894405 4.325748 -1.170373 45 1 0 5.135250 -1.030816 2.238660 46 1 0 3.048565 -0.045081 -1.387214 47 1 0 7.260732 -0.322610 1.220841 48 1 0 5.194268 0.659044 -2.427345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550905 4.266662 6.300970 0.000000 5 N 4.998593 3.456611 6.051018 2.946067 0.000000 6 N 2.562269 5.329823 8.685255 3.058428 4.811617 7 N 5.874086 4.586321 6.346005 2.790429 1.350688 8 N 7.092974 4.625476 5.844543 4.736008 2.188384 9 N 9.346484 12.806273 15.673168 9.414327 11.067444 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370911 2.395155 3.813846 12 C 3.594512 2.912428 6.360877 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826811 14 C 3.952456 4.125686 6.394059 2.824503 4.996500 15 C 1.749860 4.155258 7.831395 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249436 9.941113 4.299886 5.628176 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389892 4.115561 2.358248 4.139527 4.563870 21 C 5.881056 3.497782 5.730319 4.168018 1.341225 22 C 1.713114 6.007157 10.138359 5.043651 5.803895 23 C 7.500754 3.595982 1.342097 4.996591 4.856927 24 C 3.976587 7.616400 11.075405 5.078021 6.588531 25 C 7.018638 5.110502 6.190463 3.988964 2.087109 26 C 4.704941 8.719791 12.390909 6.453338 7.740670 27 C 4.966001 8.017123 10.980122 4.775302 6.641488 28 C 6.079131 9.986807 13.477913 7.367163 8.758045 29 C 6.285008 9.377155 12.187262 5.945290 7.799674 30 C 6.760637 10.285018 13.388224 7.151848 8.786887 31 C 8.185519 11.670897 14.634949 8.375259 10.025245 32 H 2.798282 2.369321 6.085632 3.310277 4.053128 33 H 3.249191 3.881921 7.411714 2.562345 2.075271 34 H 3.285826 2.290109 6.385457 3.356103 2.058563 35 H 4.398227 4.970759 6.939421 2.527163 5.177893 36 H 4.823023 3.939046 5.460980 3.117138 5.120728 37 H 3.893255 4.648713 7.089292 3.851013 5.910969 38 H 5.148874 4.564784 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841811 40 H 6.966786 2.577772 2.610933 5.841306 5.038792 41 H 8.342803 5.199921 2.600402 4.761934 5.377898 42 H 5.774132 3.071000 5.747819 4.832162 2.128912 43 H 2.450279 6.817136 11.100253 6.077177 6.606745 44 H 7.961951 6.111752 6.626663 4.581874 3.128245 45 H 4.438191 8.708943 12.648101 6.961379 8.002165 46 H 4.890284 7.381034 10.042016 3.835309 5.959628 47 H 6.784024 10.855428 14.481048 8.411782 9.678727 48 H 7.108606 9.844158 12.288028 6.099585 8.094145 6 7 8 9 10 6 N 0.000000 7 N 5.112146 0.000000 8 N 6.976975 2.255768 0.000000 9 N 7.602105 10.686462 12.799449 0.000000 10 C 3.187324 2.945737 4.381782 10.297821 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560154 2.418867 3.596526 10.362086 1.549720 13 C 4.629036 3.311613 4.122967 11.725935 1.531752 14 C 3.005542 5.364509 6.864071 10.068921 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498526 4.146865 4.286432 12.850313 2.570504 17 C 5.439021 3.599681 4.424617 12.080382 2.544383 18 C 1.375573 5.977263 7.784089 6.859462 4.378853 19 C 6.829907 5.038113 4.734662 14.139398 3.860908 20 C 6.781400 4.586027 4.859899 13.430812 3.839489 21 C 6.055164 2.199263 1.323437 12.334668 3.505952 22 C 2.314530 6.419677 7.936226 7.769214 4.751676 23 C 7.359309 5.197678 4.985606 14.379800 4.327128 24 C 2.448262 6.698657 8.664225 5.391957 5.478785 25 C 6.425584 1.323645 1.353425 11.809699 4.038823 26 C 3.733888 7.902022 9.787754 4.832195 6.777295 27 C 2.826347 6.475839 8.609877 4.833400 5.519616 28 C 4.869044 8.759626 10.727521 3.509554 7.870321 29 C 4.210436 7.492771 9.660587 3.510671 6.812387 30 C 5.062384 8.579443 10.672111 2.592225 7.888481 31 C 6.457101 9.711849 11.821806 1.163351 9.204198 32 H 3.327824 4.926441 5.930684 10.929116 2.141651 33 H 2.984693 2.715736 4.210109 9.390178 2.164436 34 H 4.006452 3.298482 3.917984 11.021351 2.202749 35 H 2.762026 5.289910 7.049381 9.265184 2.817257 36 H 4.038947 5.458573 6.746767 11.018852 2.762237 37 H 3.254821 6.374602 7.828953 10.142626 3.496949 38 H 3.747758 1.949210 4.037706 9.598331 1.929526 39 H 5.196234 3.508263 4.763619 11.353379 2.707016 40 H 7.574466 5.860609 5.259363 14.997470 4.724718 41 H 7.517733 5.178748 5.468261 13.819578 4.711137 42 H 6.390436 3.226984 2.153410 12.946180 3.905683 43 H 3.358199 7.254517 8.675267 7.739524 5.764978 44 H 7.139363 2.102542 2.149113 11.998421 4.873262 45 H 4.092920 8.328596 10.065724 5.636324 7.080237 46 H 2.449513 5.703881 7.891933 5.655193 4.724433 47 H 5.836262 9.723341 11.632863 3.489455 8.857168 48 H 4.844467 7.616542 9.834272 3.491472 7.135311 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556424 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826876 20 C 4.736306 4.795438 2.440053 4.672064 6.148685 21 C 4.801596 2.524180 3.399582 5.990570 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072638 5.065334 2.795507 5.186960 6.519529 24 C 4.923101 5.511361 6.978101 5.317749 3.577390 25 C 5.569737 3.464775 4.004754 6.468805 6.134982 26 C 6.153049 6.667065 8.284596 6.581809 4.721997 27 C 5.197019 5.739595 6.963615 5.365343 4.113423 28 C 7.342567 7.790685 9.377594 7.654231 5.969709 29 C 6.558459 7.010390 8.228369 6.631810 5.498999 30 C 7.519752 7.943249 9.356027 7.678977 6.297372 31 C 8.893009 9.264951 10.649470 8.982352 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863488 4.219225 3.066961 35 H 2.162769 4.182368 3.526800 1.090940 2.737021 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738431 3.884108 2.130352 3.602701 4.903392 40 H 5.164053 5.049724 3.426894 5.648168 6.477659 41 H 5.618512 5.708874 3.426470 5.373886 7.003766 42 H 4.965369 2.862825 3.707347 6.236404 5.560431 43 H 4.949912 5.357375 7.149927 5.830898 3.498429 44 H 6.419691 4.447502 4.797099 7.182652 6.979106 45 H 6.339435 6.859015 8.567874 6.881349 4.849448 46 H 4.541339 5.120941 6.101627 4.615344 3.704769 47 H 8.284753 8.705067 10.370769 8.626197 6.868520 48 H 7.023329 7.435333 8.466938 6.967809 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429746 4.095836 6.828471 4.139507 4.715412 22 C 6.643318 7.240937 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707175 1.467794 9.227310 9.083152 25 C 4.593763 4.088125 7.273495 5.190223 4.735635 26 C 9.101693 9.074454 2.508410 10.468749 10.447219 27 C 8.044969 7.455829 2.477827 9.343351 8.831464 28 C 10.286769 10.054024 3.777593 11.643888 11.437174 29 C 9.360557 8.614040 3.757829 10.638845 9.975593 30 C 10.406313 9.851858 4.267277 11.724799 11.227263 31 C 11.745563 11.060550 5.696124 13.047260 12.423226 32 H 2.754880 3.848761 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599298 5.447251 5.719865 34 H 2.911252 4.165829 4.695154 4.192875 5.161614 35 H 4.560457 3.809876 4.072295 5.582881 4.971221 36 H 3.376477 2.978592 5.339540 4.162217 3.832182 37 H 4.562155 4.610654 4.326331 5.529888 5.567509 38 H 3.982755 2.872308 4.854438 5.031121 4.184335 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154406 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336006 4.593905 7.095293 3.970998 5.093100 43 H 7.561439 8.276814 2.219176 8.915176 9.544869 44 H 5.474735 4.613435 7.991486 5.950046 5.147274 45 H 9.242329 9.483061 2.740982 10.614337 10.832015 46 H 7.264309 6.481470 2.664158 8.516881 7.845682 47 H 11.229207 11.091941 4.655976 12.595952 12.474313 48 H 9.686960 8.682649 4.627605 10.907012 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711897 8.830621 0.000000 24 C 7.843989 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229366 7.989382 0.000000 26 C 8.942864 3.031958 11.056215 1.403336 9.161429 27 C 7.959525 3.767475 9.665120 1.403399 7.748939 28 C 9.986177 4.413396 12.144655 2.424900 9.992323 29 C 9.112809 4.950849 10.887346 2.425463 8.709991 30 C 10.065790 5.213669 12.071544 2.799734 9.789865 31 C 11.299251 6.618847 13.330882 4.228607 10.873228 32 H 4.795755 4.234697 4.850844 5.688860 5.923274 33 H 3.249439 3.771211 6.102926 4.611351 3.889070 34 H 2.646911 4.481988 5.145500 5.960031 4.132204 35 H 6.301972 4.868509 5.727066 4.860592 6.450391 36 H 5.962374 5.803518 4.328068 6.373987 6.413529 37 H 6.875248 4.699519 5.950576 5.373751 7.496204 38 H 3.673777 5.579380 5.080087 5.528062 3.133727 39 H 4.563267 7.204546 3.375758 7.307364 4.117125 40 H 4.626107 8.524112 2.163803 9.959934 5.921007 41 H 5.528900 9.387553 2.146254 9.745201 5.216018 42 H 1.080780 6.910110 4.801645 8.229420 3.148696 43 H 7.575062 1.081149 9.802909 2.946119 8.440434 44 H 3.133947 8.478231 5.777515 8.570688 1.081153 45 H 9.127131 2.741352 11.320250 2.164144 9.570466 46 H 7.298182 4.026469 8.742687 2.147550 6.977942 47 H 10.871460 5.079609 13.145596 3.409910 10.937026 48 H 9.411527 5.892238 11.021966 3.410703 8.778468 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716855 4.881118 6.806499 6.118977 6.982064 34 H 7.005534 6.401260 8.222838 7.712953 8.537670 35 H 6.182631 4.658060 7.120294 5.838394 6.975643 36 H 7.659272 6.337914 8.712957 7.571485 8.677682 37 H 6.512117 5.578486 7.609187 6.822895 7.747797 38 H 6.868408 5.147551 7.712167 6.221505 7.433768 39 H 8.701837 6.876632 9.572262 7.940957 9.237194 40 H 11.144826 10.183097 12.369352 11.506575 12.538428 41 H 11.132196 9.361913 12.046651 10.424374 11.727801 42 H 9.263499 8.506270 10.389186 9.717859 10.598482 43 H 2.930091 4.310241 4.261862 5.311681 5.293929 44 H 9.745315 8.179752 10.467780 9.021892 10.139065 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295754 3.306841 0.000000 34 H 9.899845 2.580934 1.778833 0.000000 35 H 8.215300 3.061753 4.278841 4.722917 0.000000 36 H 9.952647 2.503040 4.740265 4.524236 1.775893 37 H 9.054290 2.485512 4.903847 4.855915 1.774415 38 H 8.597616 4.033056 2.560416 3.472966 3.480695 39 H 10.376852 4.299988 4.507260 4.624583 3.483941 40 H 13.887838 4.520670 6.126477 4.665773 6.465097 41 H 12.858149 5.798297 6.571791 6.165762 5.526667 42 H 11.880026 4.722947 3.644492 2.545670 6.708024 43 H 6.628306 5.173742 4.587995 5.247688 5.931135 44 H 11.127745 6.856605 4.778548 5.183767 7.046713 45 H 4.583596 6.844419 5.935922 7.032769 6.641452 46 H 4.599186 5.558222 4.377721 5.886539 3.815901 47 H 2.672600 8.958690 7.704852 9.070994 8.136023 48 H 2.673288 8.038523 6.602057 8.237488 6.064647 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115732 4.659060 2.402310 0.000000 40 H 4.978539 6.192728 6.007491 4.954014 0.000000 41 H 4.495366 6.265507 4.738742 2.502602 4.302423 42 H 6.196429 7.013977 4.498292 5.230512 4.220478 43 H 6.849893 5.676919 6.556547 8.259594 9.368172 44 H 7.089124 8.242359 3.652966 4.475311 6.711786 45 H 7.968154 6.712037 7.407132 9.221835 11.202931 46 H 5.510572 4.979389 4.222096 5.847602 9.407375 47 H 9.698073 8.517404 8.749447 10.635289 13.285132 48 H 7.819043 7.243672 6.302718 7.904245 11.831322 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422341 4.165623 9.274280 0.000000 45 H 11.588952 9.326892 2.285504 10.236681 0.000000 46 H 8.331789 7.907918 4.774908 7.380384 4.298010 47 H 13.104230 11.229844 4.720161 11.421557 2.460729 48 H 10.349793 10.106274 6.331248 8.969466 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571912716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028946033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2812 2564. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3426 3126. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000965 -0.000001492 -0.000001032 2 9 0.000000648 -0.000000865 0.000000837 3 9 -0.000000340 0.000000936 0.000002004 4 8 -0.000000363 0.000000631 0.000000611 5 7 0.000000501 -0.000000439 0.000001841 6 7 0.000000043 -0.000000245 -0.000001208 7 7 0.000000111 0.000000611 0.000002426 8 7 0.000000621 0.000000024 0.000003623 9 7 -0.000000560 0.000000690 -0.000002452 10 6 -0.000000007 0.000000191 0.000000175 11 6 0.000000036 -0.000000279 -0.000000471 12 6 0.000000301 -0.000000587 0.000000984 13 6 -0.000000175 0.000000239 0.000000991 14 6 -0.000000336 0.000000568 -0.000001038 15 6 0.000000279 -0.000000367 -0.000000901 16 6 0.000000049 -0.000000120 0.000000715 17 6 -0.000000605 0.000000960 0.000001081 18 6 0.000000372 -0.000000676 -0.000001429 19 6 0.000000193 0.000000012 0.000001442 20 6 -0.000000611 0.000001256 0.000001444 21 6 0.000000116 -0.000000702 0.000002178 22 6 0.000000723 -0.000001255 -0.000001408 23 6 -0.000000729 0.000000648 0.000001586 24 6 0.000000194 -0.000000349 -0.000001603 25 6 -0.000000335 -0.000000188 0.000002244 26 6 0.000000392 -0.000000763 -0.000002038 27 6 -0.000000218 0.000000287 -0.000001447 28 6 0.000000290 -0.000000471 -0.000002344 29 6 -0.000000477 0.000000615 -0.000001666 30 6 -0.000000233 0.000000186 -0.000002035 31 6 -0.000000435 0.000000431 -0.000002264 32 1 0.000000322 -0.000000536 -0.000000506 33 1 0.000000476 -0.000000660 0.000000668 34 1 0.000000773 -0.000000960 0.000000865 35 1 -0.000000625 0.000000831 -0.000001043 36 1 -0.000000502 0.000000736 -0.000000739 37 1 -0.000000272 0.000000295 -0.000001643 38 1 -0.000000452 0.000000615 0.000000972 39 1 -0.000000891 0.000001372 0.000000959 40 1 0.000000269 -0.000000354 0.000001411 41 1 -0.000001086 0.000001748 0.000001655 42 1 0.000000904 -0.000001132 0.000002333 43 1 0.000001060 -0.000001798 -0.000001646 44 1 -0.000000283 0.000000705 0.000003285 45 1 0.000000784 -0.000001271 -0.000002308 46 1 -0.000000498 0.000000628 -0.000001047 47 1 0.000000416 -0.000000817 -0.000002654 48 1 -0.000000803 0.000001111 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001117 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 0.000000056 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= 8.32D-11 DEPred=-2.22D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.68795648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -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 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.158753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645123 2.625603 2 9 0 -3.560386 -0.997031 1.758461 3 9 0 -6.956532 -0.901360 -1.468956 4 8 0 -0.770051 0.266347 -1.211775 5 7 0 -2.127426 1.985370 0.758454 6 7 0 1.553468 -1.072885 0.258503 7 7 0 -1.847166 2.694295 -0.356552 8 7 0 -3.715151 3.485887 0.629602 9 7 0 8.604810 0.948065 -1.738072 10 6 0 -1.495740 -0.219736 -0.106949 11 6 0 -0.874989 -1.587780 0.300827 12 6 0 -1.371156 0.792304 1.060050 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540048 -0.894127 15 6 0 0.486437 -1.413591 0.912337 16 6 0 -3.933701 -0.792079 0.472926 17 6 0 -3.419115 -0.217994 -1.772635 18 6 0 2.652044 -0.969270 1.079840 19 6 0 -5.274919 -0.960555 0.168002 20 6 0 -4.754756 -0.376486 -2.130786 21 6 0 -3.248293 2.459362 1.322259 22 6 0 2.407037 -1.242418 2.403199 23 6 0 -5.662745 -0.745293 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827869 3.582710 -0.387805 26 6 0 5.135990 -0.650099 1.222209 27 6 0 3.975511 -0.100890 -0.826460 28 6 0 6.337638 -0.258582 0.653768 29 6 0 5.172021 0.291811 -1.406257 30 6 0 6.360804 0.216219 -0.666405 31 6 0 7.597647 0.619448 -1.257429 32 1 0 -1.535683 -2.012693 1.063684 33 1 0 -0.318991 1.059887 1.182473 34 1 0 -1.749384 0.384424 1.996089 35 1 0 -0.130765 -2.138333 -1.653806 36 1 0 -1.793452 -2.675378 -1.336235 37 1 0 -0.427946 -3.516431 -0.576273 38 1 0 -0.979134 1.217334 -1.286362 39 1 0 -2.686992 0.064218 -2.521121 40 1 0 -5.989052 -1.246865 0.931372 41 1 0 -5.092922 -0.218757 -3.149165 42 1 0 -3.672781 2.036698 2.221843 43 1 0 3.089897 -1.218564 3.241063 44 1 0 -2.894445 4.325753 -1.170330 45 1 0 5.135243 -1.030714 2.238694 46 1 0 3.048589 -0.045182 -1.387253 47 1 0 7.260729 -0.322538 1.220864 48 1 0 5.194296 0.658916 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550891 4.266661 6.300971 0.000000 5 N 4.998576 3.456603 6.051019 2.946067 0.000000 6 N 2.562269 5.329834 8.685254 3.058430 4.811637 7 N 5.874069 4.586315 6.346007 2.790433 1.350688 8 N 7.092959 4.625455 5.844522 4.736003 2.188384 9 N 9.346486 12.806293 15.673167 9.414337 11.067500 10 C 3.817423 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370908 2.395154 3.813846 12 C 3.594497 2.912426 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423249 2.826810 14 C 3.952463 4.125685 6.394048 2.824505 4.996500 15 C 1.749860 4.155265 7.831394 2.985432 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325414 17 C 6.230559 3.618770 3.615595 2.750762 3.595787 18 C 2.537308 6.249447 9.941112 4.299882 5.628191 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139528 4.563873 21 C 5.881043 3.497760 5.730303 4.168013 1.341226 22 C 1.713114 6.007165 10.138359 5.043639 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616413 11.075405 5.078022 6.588558 25 C 7.018623 5.110486 6.190447 3.988960 2.087109 26 C 4.704941 8.719798 12.390908 6.453330 7.740671 27 C 4.966003 8.017146 10.980124 4.775320 6.641557 28 C 6.079132 9.986818 13.477911 7.367159 8.758059 29 C 6.285011 9.377179 12.187263 5.945308 7.799747 30 C 6.760639 10.285036 13.388223 7.151855 8.786932 31 C 8.185521 11.670916 14.634949 8.375269 10.025297 32 H 2.798285 2.369326 6.085633 3.310276 4.053126 33 H 3.249174 3.881922 7.411715 2.562339 2.075271 34 H 3.285810 2.290112 6.385466 3.356103 2.058564 35 H 4.398233 4.970758 6.939407 2.527165 5.177894 36 H 4.823029 3.939042 5.460966 3.117143 5.120725 37 H 3.893269 4.648715 7.089282 3.851014 5.910969 38 H 5.148860 4.564781 6.344407 0.976553 2.467737 39 H 6.424224 4.494874 4.502040 2.330216 3.841816 40 H 6.966792 2.577773 2.610933 5.841307 5.038789 41 H 8.342798 5.199921 2.600403 4.761935 5.377902 42 H 5.774119 3.070972 5.747800 4.832155 2.128911 43 H 2.450278 6.817143 11.100254 6.077164 6.606739 44 H 7.961935 6.111736 6.626646 4.581872 3.128245 45 H 4.438191 8.708945 12.648100 6.961364 8.002140 46 H 4.890286 7.381062 10.042020 3.835342 5.959726 47 H 6.784024 10.855435 14.481045 8.411773 9.678725 48 H 7.108609 9.844186 12.288030 6.099613 8.094241 6 7 8 9 10 6 N 0.000000 7 N 5.112166 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686520 12.799526 0.000000 10 C 3.187331 2.945739 4.381774 10.297836 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560173 2.418867 3.596525 10.362126 1.549720 13 C 4.629040 3.311613 4.122950 11.725944 1.531752 14 C 3.005534 5.364512 6.864059 10.068901 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498532 4.146863 4.286410 12.850326 2.570504 17 C 5.439020 3.599686 4.424603 12.080384 2.544383 18 C 1.375573 5.977276 7.784107 6.859462 4.378856 19 C 6.829910 5.038112 4.734638 14.139407 3.860907 20 C 6.781397 4.586031 4.859882 13.430810 3.839489 21 C 6.055184 2.199263 1.323437 12.334736 3.505944 22 C 2.314529 6.419671 7.936227 7.769217 4.751672 23 C 7.359309 5.197680 4.985585 14.379803 4.327128 24 C 2.448262 6.698683 8.664260 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809772 4.038817 26 C 3.733892 7.902020 9.787761 4.832195 6.777294 27 C 2.826342 6.475912 8.609958 4.833400 5.519638 28 C 4.869046 8.759637 10.727544 3.509554 7.870324 29 C 4.210433 7.492849 9.660677 3.510672 6.812409 30 C 5.062384 8.579489 10.672171 2.592225 7.888494 31 C 6.457100 9.711903 11.821876 1.163351 9.204212 32 H 3.327824 4.926441 5.930674 10.929114 2.141651 33 H 2.984717 2.715733 4.210113 9.390224 2.164435 34 H 4.006467 3.298482 3.917985 11.021387 2.202751 35 H 2.762018 5.289914 7.049371 9.265163 2.817257 36 H 4.038940 5.458576 6.746750 11.018832 2.762237 37 H 3.254807 6.374605 7.828941 10.142593 3.496949 38 H 3.747769 1.949215 4.037703 9.598361 1.929525 39 H 5.196230 3.508272 4.763610 11.353376 2.707017 40 H 7.574472 5.860607 5.259338 14.997482 4.724718 41 H 7.517728 5.178754 5.468247 13.819571 4.711136 42 H 6.390453 3.226984 2.153410 12.946246 3.905672 43 H 3.358200 7.254508 8.675268 7.739531 5.764972 44 H 7.139382 2.102542 2.149113 11.998499 4.873256 45 H 4.092927 8.328567 10.065701 5.636322 7.080230 46 H 2.449504 5.703989 7.892042 5.655194 4.724465 47 H 5.836265 9.723336 11.632869 3.489454 8.857166 48 H 4.844462 7.616649 9.834391 3.491473 7.135340 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485196 17 C 3.556422 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392001 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736303 4.795441 2.440053 4.672054 6.148682 21 C 4.801588 2.524179 3.399567 5.990559 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511383 6.978106 5.317740 3.577391 25 C 5.569732 3.464774 4.004741 6.468797 6.134983 26 C 6.153053 6.667066 8.284595 6.581816 4.722000 27 C 5.197015 5.739648 6.963628 5.365310 4.113421 28 C 7.342569 7.790695 9.377596 7.654232 5.969711 29 C 6.558454 7.010444 8.228382 6.631777 5.498997 30 C 7.519751 7.943282 9.356034 7.678960 6.297372 31 C 8.893007 9.264988 10.649478 8.982333 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743732 1.088849 2.863494 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728798 39 H 3.738428 3.884111 2.130352 3.602694 4.903387 40 H 5.164054 5.049726 3.426894 5.648162 6.477663 41 H 5.618508 5.708877 3.426470 5.373875 7.003762 42 H 4.965358 2.862823 3.707329 6.236388 5.560431 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797087 7.182645 6.979107 45 H 6.339443 6.858996 8.567869 6.881373 4.849455 46 H 4.541330 5.121017 6.101647 4.615291 3.704764 47 H 8.284757 8.705065 10.370767 8.626205 6.868523 48 H 7.023322 7.435403 8.466956 6.967763 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429726 4.095825 6.828490 4.139487 4.715399 22 C 6.643321 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227316 9.083149 25 C 4.593746 4.088114 7.273510 5.190205 4.735622 26 C 9.101697 9.074449 2.508411 10.468752 10.447215 27 C 8.044985 7.455833 2.477827 9.343363 8.831465 28 C 10.286775 10.054019 3.777594 11.643891 11.437169 29 C 9.360573 8.614044 3.757830 10.638856 9.975593 30 C 10.406324 9.851858 4.267277 11.724806 11.227261 31 C 11.745575 11.060551 5.696125 13.047268 12.423223 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599314 5.447253 5.719866 34 H 2.911259 4.165836 4.695165 4.192883 5.161622 35 H 4.560451 3.809864 4.072291 5.582872 4.971207 36 H 3.376469 2.978584 5.339537 4.162206 3.832171 37 H 4.562153 4.610647 4.326324 5.529883 5.567499 38 H 3.982751 2.872305 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335981 4.593891 7.095311 3.970974 5.093084 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474719 4.613424 7.991501 5.950029 5.147260 45 H 9.242328 9.483054 2.740984 10.614337 10.832010 46 H 7.264330 6.481479 2.664157 8.516895 7.845686 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686980 8.682657 4.627605 10.907027 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844022 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229351 7.989414 0.000000 26 C 8.942872 3.031957 11.056214 1.403336 9.161433 27 C 7.959600 3.767479 9.665125 1.403399 7.749019 28 C 9.986199 4.413396 12.144654 2.424900 9.992342 29 C 9.112890 4.950854 10.887351 2.425464 8.710080 30 C 10.065845 5.213672 12.071546 2.799734 9.789923 31 C 11.299313 6.618850 13.330884 4.228608 10.873295 32 H 4.795745 4.234698 4.850845 5.688860 5.923267 33 H 3.249444 3.771207 6.102927 4.611378 3.889072 34 H 2.646912 4.481984 5.145509 5.960050 4.132204 35 H 6.301963 4.868511 5.727054 4.860583 6.450384 36 H 5.962357 5.803520 4.328056 6.373979 6.413517 37 H 6.875238 4.699524 5.950568 5.373735 7.496196 38 H 3.673775 5.579372 5.080084 5.528075 3.133724 39 H 4.563260 7.204538 3.375758 7.307360 4.117119 40 H 4.626086 8.524119 2.163803 9.959943 5.920989 41 H 5.528889 9.387546 2.146254 9.745194 5.216007 42 H 1.080780 6.910114 4.801625 8.229452 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478228 5.777499 8.570720 1.081153 45 H 9.127111 2.741348 11.320249 2.164144 9.570440 46 H 7.298282 4.026473 8.742695 2.147549 6.978054 47 H 10.871467 5.079608 13.145594 3.409910 10.937027 48 H 9.411632 5.892243 11.021972 3.410703 8.778589 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716856 4.881184 6.806511 6.119041 6.982104 34 H 7.005534 6.401307 8.222846 7.713000 8.537700 35 H 6.182638 4.658023 7.120295 5.838358 6.975626 36 H 7.659279 6.337885 8.712957 7.571454 8.677666 37 H 6.512126 5.578436 7.609186 6.822844 7.747769 38 H 6.868404 5.147594 7.712170 6.221549 7.433792 39 H 8.701829 6.876633 9.572255 7.940957 9.237191 40 H 11.144832 10.183111 12.369359 11.506588 12.538439 41 H 11.132188 9.361908 12.046642 10.424369 11.727794 42 H 9.263509 8.506339 10.389209 9.717935 10.598535 43 H 2.930089 4.310250 4.261864 5.311690 5.293935 44 H 9.745319 8.179835 10.467799 9.021985 10.139124 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295797 3.306841 0.000000 34 H 9.899878 2.580934 1.778833 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524236 1.775893 37 H 9.054259 2.485512 4.903850 4.855916 1.774415 38 H 8.597643 4.033055 2.560414 3.472968 3.480696 39 H 10.376849 4.299988 4.507260 4.624590 3.483929 40 H 13.887849 4.520673 6.126480 4.665781 6.465090 41 H 12.858141 5.798298 6.571791 6.165770 5.526651 42 H 11.880087 4.722932 3.644498 2.545669 6.708011 43 H 6.628313 5.173743 4.587989 5.247682 5.931137 44 H 11.127815 6.856599 4.778549 5.183768 7.046707 45 H 4.583595 6.844428 5.935897 7.032749 6.641477 46 H 4.599187 5.558214 4.377814 5.886603 3.815839 47 H 2.672599 8.958694 7.704850 9.070992 8.136032 48 H 2.673289 8.038516 6.602140 8.237551 6.064596 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115728 4.659053 2.402309 0.000000 40 H 4.978529 6.192724 6.007487 4.954014 0.000000 41 H 4.495354 6.265496 4.738739 2.502601 4.302423 42 H 6.196407 7.013962 4.498288 5.230503 4.220452 43 H 6.849894 5.676924 6.556537 8.259585 9.368179 44 H 7.089114 8.242353 3.652964 4.475304 6.711767 45 H 7.968177 6.712071 7.407114 9.221826 11.202935 46 H 5.510525 4.979313 4.222164 5.847607 9.407391 47 H 9.698082 8.517416 8.749441 10.635280 13.285137 48 H 7.819000 7.243603 6.302779 7.904249 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430396 7.574256 0.000000 44 H 5.422330 4.165623 9.274276 0.000000 45 H 11.588946 9.326875 2.285492 10.236653 0.000000 46 H 8.331786 7.908009 4.774918 7.380500 4.298010 47 H 13.104221 11.229853 4.720159 11.421557 2.460728 48 H 10.349788 10.106372 6.331259 8.969595 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570542527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027575203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2621 2160. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000798 -0.000001309 -0.000001154 2 9 0.000000548 -0.000000832 0.000000634 3 9 -0.000000682 0.000000894 0.000001918 4 8 -0.000000424 0.000000644 0.000000269 5 7 0.000000196 -0.000000300 0.000001724 6 7 0.000000096 -0.000000124 -0.000000935 7 7 -0.000000245 -0.000000165 0.000001738 8 7 0.000000002 -0.000000501 0.000002618 9 7 -0.000000585 0.000000688 -0.000002455 10 6 -0.000000056 -0.000000023 0.000000663 11 6 0.000000120 -0.000000024 -0.000000527 12 6 0.000000486 -0.000000492 0.000000846 13 6 -0.000000140 0.000000355 0.000000697 14 6 -0.000000378 0.000000379 -0.000001002 15 6 0.000000311 -0.000000635 -0.000000869 16 6 0.000000254 -0.000000218 0.000001233 17 6 -0.000000620 0.000001015 0.000001084 18 6 0.000000351 -0.000000605 -0.000001365 19 6 -0.000000098 0.000000031 0.000001251 20 6 -0.000000859 0.000001162 0.000001499 21 6 0.000000915 -0.000000548 0.000002676 22 6 0.000000898 -0.000001395 -0.000001512 23 6 -0.000000095 0.000000786 0.000001597 24 6 0.000000132 -0.000000383 -0.000001667 25 6 0.000000264 0.000000674 0.000003477 26 6 0.000000454 -0.000000779 -0.000002143 27 6 -0.000000324 0.000000362 -0.000001366 28 6 0.000000174 -0.000000533 -0.000002278 29 6 -0.000000457 0.000000581 -0.000001558 30 6 -0.000000202 0.000000179 -0.000002078 31 6 -0.000000380 0.000000494 -0.000002297 32 1 0.000000336 -0.000000528 -0.000000480 33 1 0.000000411 -0.000000589 0.000000704 34 1 0.000000649 -0.000001064 0.000000798 35 1 -0.000000598 0.000000870 -0.000001049 36 1 -0.000000527 0.000000712 -0.000000763 37 1 -0.000000270 0.000000296 -0.000001679 38 1 -0.000000368 0.000000738 0.000001021 39 1 -0.000000831 0.000001354 0.000001011 40 1 0.000000336 -0.000000363 0.000001480 41 1 -0.000001077 0.000001746 0.000001689 42 1 0.000000749 -0.000001053 0.000002395 43 1 0.000001142 -0.000001757 -0.000001704 44 1 -0.000000305 0.000000623 0.000003280 45 1 0.000000741 -0.000001333 -0.000002264 46 1 -0.000000445 0.000000650 -0.000001060 47 1 0.000000429 -0.000000828 -0.000002653 48 1 -0.000000825 0.000001150 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000055 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -7.19D-11 DEPred=-2.16D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.80370366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.372199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645150 2.625602 2 9 0 -3.560378 -0.997020 1.758471 3 9 0 -6.956545 -0.901349 -1.468925 4 8 0 -0.770054 0.266314 -1.211796 5 7 0 -2.127404 1.985369 0.758422 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847144 2.694277 -0.356595 8 7 0 -3.715104 3.485913 0.629572 9 7 0 8.604790 0.948133 -1.738046 10 6 0 -1.495739 -0.219752 -0.106959 11 6 0 -0.874994 -1.587794 0.300830 12 6 0 -1.371143 0.792300 1.060028 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802834 -2.540075 -0.894115 15 6 0 0.486433 -1.413606 0.912338 16 6 0 -3.933700 -0.792075 0.472937 17 6 0 -3.419125 -0.218011 -1.772633 18 6 0 2.652039 -0.969282 1.079841 19 6 0 -5.274921 -0.960543 0.168023 20 6 0 -4.754769 -0.376497 -2.130774 21 6 0 -3.248254 2.459389 1.322237 22 6 0 2.407035 -1.242442 2.403199 23 6 0 -5.662754 -0.745289 -1.148027 24 6 0 3.938451 -0.572861 0.494679 25 6 0 -2.827829 3.582712 -0.387843 26 6 0 5.135990 -0.650152 1.222194 27 6 0 3.975491 -0.100822 -0.826432 28 6 0 6.337635 -0.258618 0.653759 29 6 0 5.171999 0.291895 -1.406223 30 6 0 6.360790 0.216253 -0.666390 31 6 0 7.597630 0.619500 -1.257407 32 1 0 -1.535690 -2.012697 1.063691 33 1 0 -0.318976 1.059875 1.182447 34 1 0 -1.749374 0.384432 1.996071 35 1 0 -0.130773 -2.138370 -1.653798 36 1 0 -1.793462 -2.675404 -1.336222 37 1 0 -0.427961 -3.516457 -0.576252 38 1 0 -0.979126 1.217303 -1.286388 39 1 0 -2.687004 0.064190 -2.521125 40 1 0 -5.989051 -1.246843 0.931400 41 1 0 -5.092941 -0.218773 -3.149152 42 1 0 -3.672740 2.036743 2.221830 43 1 0 3.089898 -1.218589 3.241061 44 1 0 -2.894402 4.325747 -1.170376 45 1 0 5.135250 -1.030823 2.238658 46 1 0 3.048563 -0.045075 -1.387211 47 1 0 7.260732 -0.322615 1.220840 48 1 0 5.194265 0.659054 -2.427342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998594 3.456611 6.051018 2.946066 0.000000 6 N 2.562269 5.329822 8.685255 3.058427 4.811616 7 N 5.874087 4.586322 6.346005 2.790429 1.350688 8 N 7.092975 4.625477 5.844544 4.736008 2.188384 9 N 9.346483 12.806271 15.673167 9.414325 11.067439 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370911 2.395155 3.813846 12 C 3.594514 2.912428 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952455 4.125686 6.394059 2.824503 4.996500 15 C 1.749860 4.155258 7.831395 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230565 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249435 9.941112 4.299886 5.628175 19 C 6.549093 2.338913 2.347543 4.868563 4.351303 20 C 7.389892 4.115561 2.358248 4.139527 4.563870 21 C 5.881057 3.497782 5.730320 4.168018 1.341225 22 C 1.713114 6.007157 10.138359 5.043652 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616398 11.075405 5.078020 6.588528 25 C 7.018640 5.110503 6.190464 3.988964 2.087109 26 C 4.704941 8.719790 12.390909 6.453338 7.740669 27 C 4.966001 8.017121 10.980121 4.775300 6.641483 28 C 6.079131 9.986806 13.477912 7.367163 8.758043 29 C 6.285008 9.377153 12.187262 5.945288 7.799668 30 C 6.760637 10.285017 13.388223 7.151847 8.786883 31 C 8.185518 11.670896 14.634949 8.375258 10.025241 32 H 2.798282 2.369321 6.085632 3.310277 4.053128 33 H 3.249193 3.881921 7.411714 2.562345 2.075271 34 H 3.285827 2.290109 6.385457 3.356103 2.058563 35 H 4.398227 4.970760 6.939421 2.527163 5.177892 36 H 4.823022 3.939046 5.460980 3.117138 5.120728 37 H 3.893254 4.648713 7.089293 3.851013 5.910969 38 H 5.148875 4.564784 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330214 3.841811 40 H 6.966786 2.577772 2.610933 5.841307 5.038793 41 H 8.342803 5.199921 2.600402 4.761934 5.377898 42 H 5.774133 3.071001 5.747820 4.832162 2.128912 43 H 2.450280 6.817136 11.100253 6.077178 6.606745 44 H 7.961953 6.111753 6.626664 4.581874 3.128245 45 H 4.438191 8.708942 12.648101 6.961380 8.002166 46 H 4.890284 7.381031 10.042016 3.835306 5.959621 47 H 6.784024 10.855428 14.481048 8.411782 9.678726 48 H 7.108606 9.844155 12.288028 6.099582 8.094137 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976974 2.255768 0.000000 9 N 7.602105 10.686457 12.799443 0.000000 10 C 3.187323 2.945737 4.381782 10.297820 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560153 2.418867 3.596526 10.362083 1.549719 13 C 4.629036 3.311613 4.122967 11.725934 1.531752 14 C 3.005543 5.364508 6.864071 10.068923 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498525 4.146865 4.286432 12.850312 2.570504 17 C 5.439021 3.599681 4.424618 12.080382 2.544383 18 C 1.375573 5.977262 7.784087 6.859462 4.378853 19 C 6.829906 5.038114 4.734662 14.139397 3.860908 20 C 6.781400 4.586027 4.859899 13.430812 3.839489 21 C 6.055162 2.199263 1.323437 12.334662 3.505952 22 C 2.314530 6.419678 7.936226 7.769214 4.751677 23 C 7.359309 5.197678 4.985606 14.379799 4.327128 24 C 2.448262 6.698654 8.664222 5.391957 5.478784 25 C 6.425583 1.323645 1.353425 11.809693 4.038823 26 C 3.733888 7.902022 9.787753 4.832195 6.777294 27 C 2.826347 6.475833 8.609871 4.833400 5.519615 28 C 4.869044 8.759624 10.727519 3.509554 7.870321 29 C 4.210437 7.492765 9.660580 3.510671 6.812385 30 C 5.062384 8.579439 10.672106 2.592225 7.888480 31 C 6.457101 9.711844 11.821800 1.163351 9.204196 32 H 3.327824 4.926441 5.930684 10.929116 2.141651 33 H 2.984691 2.715736 4.210109 9.390174 2.164436 34 H 4.006451 3.298482 3.917984 11.021348 2.202749 35 H 2.762027 5.289910 7.049381 9.265186 2.817257 36 H 4.038947 5.458573 6.746767 11.018854 2.762237 37 H 3.254822 6.374602 7.828953 10.142629 3.496949 38 H 3.747757 1.949210 4.037705 9.598328 1.929526 39 H 5.196234 3.508263 4.763619 11.353378 2.707016 40 H 7.574466 5.860610 5.259364 14.997468 4.724718 41 H 7.517733 5.178748 5.468262 13.819578 4.711137 42 H 6.390434 3.226984 2.153410 12.946175 3.905683 43 H 3.358199 7.254518 8.675267 7.739523 5.764978 44 H 7.139361 2.102542 2.149113 11.998415 4.873261 45 H 4.092919 8.328598 10.065726 5.636324 7.080238 46 H 2.449514 5.703873 7.891925 5.655193 4.724430 47 H 5.836261 9.723341 11.632862 3.489455 8.857167 48 H 4.844467 7.616533 9.834262 3.491472 7.135309 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837533 4.485193 17 C 3.556424 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391988 5.858030 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826875 20 C 4.736306 4.795438 2.440053 4.672065 6.148685 21 C 4.801596 2.524180 3.399583 5.990570 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072638 5.065334 2.795507 5.186960 6.519529 24 C 4.923101 5.511359 6.978101 5.317750 3.577390 25 C 5.569737 3.464775 4.004754 6.468805 6.134982 26 C 6.153049 6.667065 8.284596 6.581809 4.721997 27 C 5.197020 5.739591 6.963613 5.365345 4.113424 28 C 7.342567 7.790683 9.377594 7.654231 5.969709 29 C 6.558459 7.010386 8.228368 6.631812 5.498999 30 C 7.519752 7.943245 9.356026 7.678979 6.297372 31 C 8.893009 9.264948 10.649469 8.982354 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615291 34 H 2.743731 1.088849 2.863488 4.219225 3.066961 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738431 3.884108 2.130352 3.602701 4.903392 40 H 5.164053 5.049724 3.426894 5.648168 6.477659 41 H 5.618512 5.708874 3.426470 5.373887 7.003767 42 H 4.965369 2.862825 3.707347 6.236404 5.560431 43 H 4.949913 5.357375 7.149927 5.830897 3.498429 44 H 6.419690 4.447502 4.797099 7.182652 6.979106 45 H 6.339434 6.859016 8.567874 6.881348 4.849448 46 H 4.541340 5.120936 6.101625 4.615347 3.704769 47 H 8.284753 8.705066 10.370769 8.626196 6.868520 48 H 7.023329 7.435328 8.466936 6.967812 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429747 4.095837 6.828470 4.139508 4.715413 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083152 25 C 4.593763 4.088125 7.273493 5.190223 4.735636 26 C 9.101693 9.074454 2.508410 10.468749 10.447220 27 C 8.044968 7.455828 2.477827 9.343350 8.831464 28 C 10.286769 10.054024 3.777593 11.643887 11.437174 29 C 9.360555 8.614039 3.757829 10.638844 9.975592 30 C 10.406312 9.851858 4.267277 11.724798 11.227263 31 C 11.745561 11.060550 5.696124 13.047259 12.423226 32 H 2.754880 3.848760 4.315791 3.986365 4.821227 33 H 4.123028 4.469498 3.599297 5.447251 5.719866 34 H 2.911252 4.165829 4.695153 4.192875 5.161614 35 H 4.560457 3.809877 4.072296 5.582882 4.971222 36 H 3.376477 2.978592 5.339540 4.162218 3.832182 37 H 4.562155 4.610655 4.326331 5.529888 5.567509 38 H 3.982755 2.872308 4.854437 5.031121 4.184336 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154406 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336007 4.593905 7.095291 3.970999 5.093101 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474735 4.613435 7.991484 5.950046 5.147274 45 H 9.242328 9.483061 2.740982 10.614337 10.832015 46 H 7.264308 6.481469 2.664158 8.516879 7.845682 47 H 11.229206 11.091942 4.655976 12.595951 12.474313 48 H 9.686958 8.682648 4.627605 10.907011 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711897 8.830621 0.000000 24 C 7.843986 2.536931 9.742246 0.000000 25 C 2.088776 7.646949 5.229367 7.989379 0.000000 26 C 8.942863 3.031959 11.056215 1.403336 9.161428 27 C 7.959520 3.767475 9.665120 1.403399 7.748932 28 C 9.986175 4.413396 12.144654 2.424900 9.992321 29 C 9.112803 4.950849 10.887346 2.425463 8.709984 30 C 10.065785 5.213669 12.071544 2.799734 9.789860 31 C 11.299245 6.618847 13.330881 4.228607 10.873222 32 H 4.795755 4.234697 4.850843 5.688860 5.923274 33 H 3.249439 3.771211 6.102926 4.611348 3.889070 34 H 2.646911 4.481988 5.145500 5.960029 4.132204 35 H 6.301972 4.868509 5.727067 4.860593 6.450391 36 H 5.962374 5.803518 4.328069 6.373988 6.413529 37 H 6.875249 4.699519 5.950577 5.373752 7.496204 38 H 3.673777 5.579381 5.080087 5.528061 3.133727 39 H 4.563267 7.204547 3.375758 7.307364 4.117126 40 H 4.626108 8.524111 2.163803 9.959933 5.921007 41 H 5.528900 9.387553 2.146254 9.745201 5.216019 42 H 1.080780 6.910110 4.801645 8.229418 3.148696 43 H 7.575063 1.081149 9.802909 2.946119 8.440434 44 H 3.133947 8.478231 5.777515 8.570686 1.081153 45 H 9.127133 2.741352 11.320250 2.164144 9.570467 46 H 7.298174 4.026469 8.742686 2.147550 6.977934 47 H 10.871459 5.079609 13.145596 3.409910 10.937025 48 H 9.411519 5.892237 11.021965 3.410703 8.778458 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716854 4.881113 6.806497 6.118971 6.982061 34 H 7.005533 6.401256 8.222836 7.712948 8.537667 35 H 6.182630 4.658062 7.120294 5.838397 6.975645 36 H 7.659272 6.337916 8.712957 7.571487 8.677683 37 H 6.512117 5.578490 7.609187 6.822899 7.747799 38 H 6.868408 5.147548 7.712167 6.221502 7.433766 39 H 8.701837 6.876631 9.572263 7.940956 9.237194 40 H 11.144826 10.183096 12.369352 11.506573 12.538427 41 H 11.132196 9.361913 12.046651 10.424374 11.727801 42 H 9.263498 8.506264 10.389184 9.717853 10.598478 43 H 2.930092 4.310241 4.261862 5.311681 5.293928 44 H 9.745315 8.179746 10.467778 9.021885 10.139060 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295750 3.306841 0.000000 34 H 9.899842 2.580934 1.778833 0.000000 35 H 8.215302 3.061753 4.278841 4.722917 0.000000 36 H 9.952648 2.503040 4.740265 4.524236 1.775893 37 H 9.054293 2.485512 4.903847 4.855915 1.774415 38 H 8.597613 4.033056 2.560416 3.472966 3.480695 39 H 10.376852 4.299988 4.507261 4.624583 3.483942 40 H 13.887836 4.520670 6.126477 4.665773 6.465098 41 H 12.858149 5.798297 6.571791 6.165762 5.526668 42 H 11.880021 4.722948 3.644492 2.545670 6.708025 43 H 6.628305 5.173742 4.587996 5.247688 5.931134 44 H 11.127739 6.856605 4.778548 5.183767 7.046713 45 H 4.583596 6.844418 5.935923 7.032770 6.641451 46 H 4.599186 5.558222 4.377713 5.886534 3.815906 47 H 2.672600 8.958689 7.704851 9.070993 8.136022 48 H 2.673288 8.038524 6.602050 8.237483 6.064651 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115732 4.659061 2.402310 0.000000 40 H 4.978540 6.192728 6.007491 4.954014 0.000000 41 H 4.495366 6.265507 4.738742 2.502602 4.302423 42 H 6.196430 7.013978 4.498292 5.230513 4.220479 43 H 6.849892 5.676918 6.556548 8.259595 9.368171 44 H 7.089124 8.242359 3.652966 4.475311 6.711786 45 H 7.968153 6.712035 7.407133 9.221836 11.202931 46 H 5.510575 4.979395 4.222090 5.847601 9.407373 47 H 9.698073 8.517404 8.749446 10.635290 13.285132 48 H 7.819046 7.243677 6.302713 7.904244 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422342 4.165623 9.274281 0.000000 45 H 11.588953 9.326893 2.285505 10.236683 0.000000 46 H 8.331789 7.907911 4.774907 7.380375 4.298010 47 H 13.104231 11.229843 4.720161 11.421556 2.460729 48 H 10.349793 10.106266 6.331247 8.969456 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572493023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029526343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000967 -0.000001494 -0.000001033 2 9 0.000000644 -0.000000863 0.000000846 3 9 -0.000000339 0.000000937 0.000002004 4 8 -0.000000383 0.000000617 0.000000615 5 7 0.000000466 -0.000000416 0.000001871 6 7 0.000000052 -0.000000246 -0.000001211 7 7 0.000000134 0.000000611 0.000002433 8 7 0.000000638 0.000000005 0.000003668 9 7 -0.000000550 0.000000692 -0.000002457 10 6 -0.000000011 0.000000186 0.000000166 11 6 0.000000036 -0.000000294 -0.000000475 12 6 0.000000298 -0.000000583 0.000000986 13 6 -0.000000177 0.000000239 0.000000978 14 6 -0.000000339 0.000000570 -0.000001039 15 6 0.000000269 -0.000000363 -0.000000893 16 6 0.000000056 -0.000000115 0.000000687 17 6 -0.000000583 0.000000960 0.000001110 18 6 0.000000387 -0.000000676 -0.000001427 19 6 0.000000200 0.000000012 0.000001449 20 6 -0.000000602 0.000001259 0.000001439 21 6 0.000000107 -0.000000708 0.000002156 22 6 0.000000722 -0.000001248 -0.000001412 23 6 -0.000000740 0.000000641 0.000001597 24 6 0.000000197 -0.000000346 -0.000001604 25 6 -0.000000352 -0.000000186 0.000002218 26 6 0.000000375 -0.000000764 -0.000002038 27 6 -0.000000218 0.000000280 -0.000001437 28 6 0.000000290 -0.000000475 -0.000002329 29 6 -0.000000493 0.000000615 -0.000001672 30 6 -0.000000232 0.000000188 -0.000002041 31 6 -0.000000436 0.000000431 -0.000002262 32 1 0.000000328 -0.000000537 -0.000000510 33 1 0.000000482 -0.000000661 0.000000669 34 1 0.000000775 -0.000000954 0.000000864 35 1 -0.000000626 0.000000831 -0.000001042 36 1 -0.000000500 0.000000736 -0.000000738 37 1 -0.000000273 0.000000295 -0.000001643 38 1 -0.000000455 0.000000618 0.000000965 39 1 -0.000000891 0.000001375 0.000000957 40 1 0.000000268 -0.000000354 0.000001408 41 1 -0.000001089 0.000001749 0.000001651 42 1 0.000000914 -0.000001124 0.000002315 43 1 0.000001058 -0.000001800 -0.000001650 44 1 -0.000000282 0.000000709 0.000003282 45 1 0.000000785 -0.000001269 -0.000002312 46 1 -0.000000496 0.000000626 -0.000001046 47 1 0.000000421 -0.000000817 -0.000002652 48 1 -0.000000801 0.000001109 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001117 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 0.000000059 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= 7.28D-11 DEPred=-2.37D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.37542344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 -0.00001 -0.00001 -2.84975 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 -0.00001 -0.00001 1.06478 D12 3.13354 -0.00000 0.00000 -0.00001 -0.00001 3.13354 D13 1.94247 -0.00000 0.00000 -0.00002 -0.00002 1.94245 D14 -2.26213 -0.00000 0.00000 -0.00002 -0.00002 -2.26215 D15 -0.19337 -0.00000 0.00000 -0.00002 -0.00002 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00001 0.00001 -2.99233 D19 0.15688 0.00000 0.00000 0.00002 0.00002 0.15689 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00001 0.00001 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00001 0.00001 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13142 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00970 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1.20887 -0.00000 0.00000 0.00001 0.00001 1.20887 D48 -3.05210 -0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07975 -0.00000 0.00000 0.00000 0.00000 0.07976 D50 1.16110 -0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 -0.00000 0.00000 0.00001 0.00001 -1.99023 D52 -0.95029 0.00000 0.00000 0.00000 0.00000 -0.95028 D53 2.18157 0.00000 0.00000 0.00000 0.00000 2.18157 D54 1.11608 -0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 0.00000 -0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04022 0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06397 -0.00000 0.00000 -0.00000 -0.00000 1.06396 D62 -1.02922 -0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88208 -0.00000 0.00000 -0.00002 -0.00002 1.88206 D64 -1.24613 -0.00000 0.00000 -0.00002 -0.00002 -1.24615 D65 -2.23630 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0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00001 -0.00001 -3.12577 D87 3.12984 0.00000 0.00000 0.00001 0.00001 3.12985 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96344 -0.00000 0.00000 -0.00004 -0.00004 -2.96349 D90 0.18049 -0.00000 0.00000 -0.00005 -0.00005 0.18045 D91 0.19369 -0.00000 0.00000 -0.00005 -0.00005 0.19364 D92 -2.94556 -0.00000 0.00000 -0.00005 -0.00005 -2.94561 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.479794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645123 2.625603 2 9 0 -3.560386 -0.997030 1.758461 3 9 0 -6.956532 -0.901360 -1.468957 4 8 0 -0.770051 0.266348 -1.211774 5 7 0 -2.127427 1.985370 0.758455 6 7 0 1.553468 -1.072884 0.258503 7 7 0 -1.847167 2.694296 -0.356551 8 7 0 -3.715153 3.485887 0.629603 9 7 0 8.604811 0.948064 -1.738072 10 6 0 -1.495740 -0.219736 -0.106948 11 6 0 -0.874989 -1.587779 0.300827 12 6 0 -1.371156 0.792304 1.060050 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540048 -0.894128 15 6 0 0.486437 -1.413590 0.912337 16 6 0 -3.933701 -0.792079 0.472926 17 6 0 -3.419115 -0.217994 -1.772635 18 6 0 2.652045 -0.969270 1.079840 19 6 0 -5.274919 -0.960555 0.168002 20 6 0 -4.754755 -0.376487 -2.130787 21 6 0 -3.248294 2.459361 1.322260 22 6 0 2.407037 -1.242417 2.403199 23 6 0 -5.662745 -0.745294 -1.148049 24 6 0 3.938460 -0.572861 0.494675 25 6 0 -2.827870 3.582710 -0.387804 26 6 0 5.135990 -0.650099 1.222209 27 6 0 3.975511 -0.100891 -0.826461 28 6 0 6.337638 -0.258582 0.653768 29 6 0 5.172021 0.291810 -1.406257 30 6 0 6.360805 0.216218 -0.666406 31 6 0 7.597647 0.619447 -1.257429 32 1 0 -1.535683 -2.012693 1.063684 33 1 0 -0.318991 1.059887 1.182473 34 1 0 -1.749383 0.384425 1.996090 35 1 0 -0.130765 -2.138332 -1.653806 36 1 0 -1.793451 -2.675377 -1.336235 37 1 0 -0.427945 -3.516431 -0.576273 38 1 0 -0.979134 1.217335 -1.286362 39 1 0 -2.686992 0.064218 -2.521121 40 1 0 -5.989052 -1.246865 0.931372 41 1 0 -5.092921 -0.218757 -3.149166 42 1 0 -3.672782 2.036697 2.221843 43 1 0 3.089897 -1.218564 3.241063 44 1 0 -2.894447 4.325753 -1.170329 45 1 0 5.135243 -1.030713 2.238694 46 1 0 3.048589 -0.045183 -1.387253 47 1 0 7.260729 -0.322538 1.220864 48 1 0 5.194296 0.658914 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550890 4.266661 6.300971 0.000000 5 N 4.998576 3.456602 6.051019 2.946067 0.000000 6 N 2.562269 5.329834 8.685253 3.058430 4.811638 7 N 5.874069 4.586315 6.346007 2.790433 1.350688 8 N 7.092959 4.625453 5.844521 4.736003 2.188384 9 N 9.346486 12.806294 15.673168 9.414338 11.067501 10 C 3.817423 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594497 2.912426 6.360880 2.408142 1.444407 13 C 4.996166 2.372487 4.137592 2.423248 2.826810 14 C 3.952464 4.125686 6.394048 2.824505 4.996500 15 C 1.749860 4.155265 7.831394 2.985432 4.290559 16 C 5.230961 1.354241 3.594490 3.737268 3.325414 17 C 6.230558 3.618770 3.615595 2.750762 3.595787 18 C 2.537308 6.249447 9.941112 4.299882 5.628191 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139528 4.563873 21 C 5.881042 3.497758 5.730302 4.168012 1.341226 22 C 1.713114 6.007166 10.138359 5.043639 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616414 11.075405 5.078022 6.588559 25 C 7.018623 5.110484 6.190446 3.988961 2.087109 26 C 4.704941 8.719799 12.390908 6.453330 7.740672 27 C 4.966003 8.017146 10.980124 4.775321 6.641558 28 C 6.079132 9.986818 13.477911 7.367159 8.758060 29 C 6.285011 9.377179 12.187263 5.945308 7.799748 30 C 6.760639 10.285036 13.388223 7.151855 8.786933 31 C 8.185521 11.670917 14.634949 8.375269 10.025298 32 H 2.798285 2.369326 6.085633 3.310276 4.053126 33 H 3.249174 3.881922 7.411715 2.562339 2.075271 34 H 3.285810 2.290112 6.385467 3.356103 2.058564 35 H 4.398233 4.970759 6.939406 2.527165 5.177894 36 H 4.823029 3.939042 5.460966 3.117143 5.120725 37 H 3.893269 4.648715 7.089282 3.851014 5.910969 38 H 5.148860 4.564780 6.344406 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330216 3.841817 40 H 6.966792 2.577773 2.610933 5.841307 5.038789 41 H 8.342798 5.199921 2.600403 4.761935 5.377902 42 H 5.774118 3.070970 5.747799 4.832154 2.128911 43 H 2.450278 6.817144 11.100254 6.077164 6.606739 44 H 7.961935 6.111735 6.626645 4.581872 3.128245 45 H 4.438191 8.708945 12.648100 6.961364 8.002140 46 H 4.890286 7.381063 10.042020 3.835343 5.959727 47 H 6.784024 10.855435 14.481045 8.411774 9.678726 48 H 7.108609 9.844187 12.288030 6.099613 8.094242 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976996 2.255768 0.000000 9 N 7.602104 10.686522 12.799529 0.000000 10 C 3.187332 2.945739 4.381773 10.297837 0.000000 11 C 2.482803 4.439982 5.823805 10.022685 1.556649 12 C 3.560173 2.418867 3.596525 10.362127 1.549720 13 C 4.629040 3.311613 4.122950 11.725945 1.531752 14 C 3.005534 5.364512 6.864058 10.068900 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498532 4.146862 4.286409 12.850327 2.570504 17 C 5.439019 3.599687 4.424603 12.080384 2.544383 18 C 1.375573 5.977276 7.784108 6.859462 4.378856 19 C 6.829910 5.038112 4.734637 14.139407 3.860907 20 C 6.781397 4.586032 4.859882 13.430810 3.839489 21 C 6.055184 2.199263 1.323437 12.334738 3.505944 22 C 2.314529 6.419671 7.936228 7.769217 4.751672 23 C 7.359309 5.197680 4.985584 14.379803 4.327128 24 C 2.448262 6.698684 8.664261 5.391958 5.478793 25 C 6.425604 1.323645 1.353426 11.809775 4.038817 26 C 3.733892 7.902021 9.787762 4.832195 6.777294 27 C 2.826342 6.475914 8.609959 4.833400 5.519638 28 C 4.869046 8.759638 10.727545 3.509553 7.870324 29 C 4.210433 7.492851 9.660679 3.510672 6.812409 30 C 5.062384 8.579491 10.672173 2.592225 7.888494 31 C 6.457100 9.711904 11.821878 1.163351 9.204212 32 H 3.327824 4.926441 5.930673 10.929114 2.141651 33 H 2.984717 2.715733 4.210113 9.390225 2.164435 34 H 4.006468 3.298482 3.917985 11.021388 2.202751 35 H 2.762018 5.289915 7.049371 9.265162 2.817257 36 H 4.038940 5.458576 6.746749 11.018832 2.762237 37 H 3.254807 6.374605 7.828941 10.142592 3.496949 38 H 3.747770 1.949216 4.037703 9.598362 1.929525 39 H 5.196230 3.508272 4.763611 11.353376 2.707017 40 H 7.574472 5.860606 5.259337 14.997482 4.724718 41 H 7.517727 5.178754 5.468247 13.819570 4.711136 42 H 6.390453 3.226984 2.153410 12.946248 3.905672 43 H 3.358200 7.254508 8.675268 7.739531 5.764972 44 H 7.139383 2.102542 2.149113 11.998502 4.873256 45 H 4.092927 8.328567 10.065702 5.636322 7.080230 46 H 2.449504 5.703991 7.892044 5.655194 4.724465 47 H 5.836265 9.723337 11.632870 3.489454 8.857166 48 H 4.844462 7.616651 9.834393 3.491473 7.135341 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837529 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392002 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860304 5.826877 20 C 4.736303 4.795441 2.440053 4.672054 6.148681 21 C 4.801588 2.524179 3.399567 5.990558 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065338 2.795507 5.186950 6.519528 24 C 4.923101 5.511383 6.978106 5.317740 3.577391 25 C 5.569732 3.464774 4.004741 6.468797 6.134983 26 C 6.153053 6.667067 8.284595 6.581816 4.722000 27 C 5.197015 5.739649 6.963628 5.365310 4.113421 28 C 7.342569 7.790695 9.377596 7.654231 5.969711 29 C 6.558454 7.010445 8.228383 6.631777 5.498997 30 C 7.519751 7.943283 9.356035 7.678960 6.297372 31 C 8.893007 9.264989 10.649479 8.982333 7.707816 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184005 2.615297 34 H 2.743733 1.088849 2.863495 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690362 1.093214 3.441813 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884112 2.130352 3.602693 4.903387 40 H 5.164054 5.049726 3.426894 5.648162 6.477663 41 H 5.618508 5.708878 3.426470 5.373875 7.003761 42 H 4.965358 2.862823 3.707329 6.236387 5.560431 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797087 7.182645 6.979107 45 H 6.339443 6.858996 8.567869 6.881373 4.849455 46 H 4.541330 5.121018 6.101647 4.615290 3.704764 47 H 8.284757 8.705066 10.370767 8.626205 6.868523 48 H 7.023322 7.435404 8.466956 6.967763 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429725 4.095825 6.828490 4.139486 4.715399 22 C 6.643322 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707174 1.467795 9.227316 9.083149 25 C 4.593745 4.088114 7.273511 5.190204 4.735621 26 C 9.101697 9.074449 2.508411 10.468752 10.447214 27 C 8.044985 7.455833 2.477827 9.343363 8.831465 28 C 10.286775 10.054019 3.777594 11.643892 11.437169 29 C 9.360573 8.614044 3.757830 10.638856 9.975593 30 C 10.406325 9.851858 4.267277 11.724807 11.227260 31 C 11.745575 11.060551 5.696125 13.047269 12.423223 32 H 2.754884 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599314 5.447253 5.719866 34 H 2.911260 4.165837 4.695165 4.192884 5.161623 35 H 4.560451 3.809864 4.072291 5.582872 4.971206 36 H 3.376469 2.978583 5.339537 4.162206 3.832170 37 H 4.562153 4.610646 4.326324 5.529883 5.567499 38 H 3.982751 2.872305 4.854442 5.031117 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335980 4.593891 7.095311 3.970973 5.093084 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474718 4.613424 7.991502 5.950027 5.147260 45 H 9.242329 9.483054 2.740984 10.614338 10.832010 46 H 7.264331 6.481479 2.664157 8.516895 7.845686 47 H 11.229210 11.091935 4.655977 12.595954 12.474307 48 H 9.686981 8.682657 4.627605 10.907027 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844023 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229350 7.989415 0.000000 26 C 8.942873 3.031957 11.056214 1.403336 9.161435 27 C 7.959601 3.767479 9.665126 1.403399 7.749021 28 C 9.986200 4.413396 12.144654 2.424900 9.992344 29 C 9.112892 4.950854 10.887351 2.425464 8.710082 30 C 10.065846 5.213672 12.071546 2.799734 9.789925 31 C 11.299315 6.618850 13.330884 4.228608 10.873297 32 H 4.795744 4.234698 4.850845 5.688860 5.923267 33 H 3.249444 3.771207 6.102927 4.611379 3.889072 34 H 2.646912 4.481984 5.145510 5.960050 4.132204 35 H 6.301963 4.868511 5.727054 4.860583 6.450384 36 H 5.962357 5.803520 4.328056 6.373979 6.413517 37 H 6.875237 4.699524 5.950567 5.373735 7.496196 38 H 3.673775 5.579372 5.080084 5.528076 3.133725 39 H 4.563260 7.204537 3.375758 7.307360 4.117119 40 H 4.626085 8.524119 2.163803 9.959943 5.920987 41 H 5.528889 9.387546 2.146254 9.745194 5.216007 42 H 1.080780 6.910114 4.801625 8.229453 3.148697 43 H 7.575065 1.081149 9.802909 2.946122 8.440431 44 H 3.133947 8.478228 5.777498 8.570722 1.081153 45 H 9.127112 2.741348 11.320249 2.164144 9.570441 46 H 7.298283 4.026473 8.742695 2.147549 6.978057 47 H 10.871468 5.079608 13.145594 3.409910 10.937029 48 H 9.411634 5.892243 11.021972 3.410703 8.778592 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716857 4.881185 6.806511 6.119042 6.982105 34 H 7.005534 6.401307 8.222846 7.713001 8.537700 35 H 6.182638 4.658022 7.120295 5.838357 6.975625 36 H 7.659279 6.337884 8.712957 7.571454 8.677666 37 H 6.512126 5.578435 7.609185 6.822844 7.747769 38 H 6.868405 5.147595 7.712171 6.221550 7.433793 39 H 8.701828 6.876633 9.572255 7.940957 9.237191 40 H 11.144832 10.183111 12.369359 11.506589 12.538439 41 H 11.132188 9.361908 12.046642 10.424368 11.727794 42 H 9.263510 8.506340 10.389210 9.717937 10.598537 43 H 2.930089 4.310250 4.261864 5.311691 5.293935 44 H 9.745320 8.179837 10.467801 9.021988 10.139127 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295798 3.306841 0.000000 34 H 9.899879 2.580934 1.778833 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952628 2.503039 4.740266 4.524236 1.775893 37 H 9.054258 2.485512 4.903850 4.855916 1.774415 38 H 8.597644 4.033055 2.560415 3.472968 3.480696 39 H 10.376849 4.299988 4.507260 4.624590 3.483929 40 H 13.887850 4.520674 6.126480 4.665782 6.465090 41 H 12.858141 5.798297 6.571791 6.165771 5.526650 42 H 11.880089 4.722931 3.644498 2.545669 6.708011 43 H 6.628313 5.173743 4.587990 5.247682 5.931137 44 H 11.127818 6.856599 4.778549 5.183768 7.046707 45 H 4.583595 6.844428 5.935898 7.032749 6.641477 46 H 4.599187 5.558214 4.377815 5.886604 3.815838 47 H 2.672599 8.958694 7.704851 9.070992 8.136032 48 H 2.673289 8.038516 6.602141 8.237551 6.064595 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115727 4.659053 2.402308 0.000000 40 H 4.978529 6.192724 6.007487 4.954014 0.000000 41 H 4.495353 6.265495 4.738739 2.502601 4.302423 42 H 6.196406 7.013961 4.498288 5.230503 4.220451 43 H 6.849894 5.676924 6.556538 8.259585 9.368180 44 H 7.089114 8.242353 3.652965 4.475305 6.711766 45 H 7.968177 6.712071 7.407114 9.221826 11.202935 46 H 5.510525 4.979311 4.222166 5.847607 9.407392 47 H 9.698081 8.517415 8.749442 10.635280 13.285137 48 H 7.818999 7.243602 6.302780 7.904249 11.831340 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430396 7.574256 0.000000 44 H 5.422329 4.165623 9.274276 0.000000 45 H 11.588945 9.326875 2.285492 10.236654 0.000000 46 H 8.331786 7.908010 4.774918 7.380502 4.298010 47 H 13.104221 11.229853 4.720159 11.421559 2.460727 48 H 10.349788 10.106373 6.331259 8.969598 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570471400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027504055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3022 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000793 -0.000001306 -0.000001156 2 9 0.000000550 -0.000000834 0.000000624 3 9 -0.000000694 0.000000892 0.000001915 4 8 -0.000000404 0.000000661 0.000000253 5 7 0.000000202 -0.000000318 0.000001700 6 7 0.000000092 -0.000000122 -0.000000930 7 7 -0.000000258 -0.000000184 0.000001709 8 7 -0.000000027 -0.000000509 0.000002563 9 7 -0.000000592 0.000000686 -0.000002452 10 6 -0.000000058 -0.000000026 0.000000684 11 6 0.000000121 -0.000000005 -0.000000528 12 6 0.000000494 -0.000000494 0.000000840 13 6 -0.000000144 0.000000358 0.000000700 14 6 -0.000000378 0.000000373 -0.000001002 15 6 0.000000321 -0.000000640 -0.000000870 16 6 0.000000253 -0.000000223 0.000001263 17 6 -0.000000637 0.000001017 0.000001064 18 6 0.000000337 -0.000000604 -0.000001366 19 6 -0.000000111 0.000000031 0.000001241 20 6 -0.000000871 0.000001157 0.000001503 21 6 0.000000946 -0.000000536 0.000002709 22 6 0.000000901 -0.000001402 -0.000001505 23 6 -0.000000068 0.000000795 0.000001591 24 6 0.000000134 -0.000000386 -0.000001667 25 6 0.000000286 0.000000700 0.000003527 26 6 0.000000469 -0.000000778 -0.000002144 27 6 -0.000000329 0.000000369 -0.000001373 28 6 0.000000169 -0.000000531 -0.000002288 29 6 -0.000000439 0.000000579 -0.000001548 30 6 -0.000000198 0.000000179 -0.000002078 31 6 -0.000000385 0.000000494 -0.000002296 32 1 0.000000330 -0.000000528 -0.000000474 33 1 0.000000407 -0.000000585 0.000000704 34 1 0.000000645 -0.000001072 0.000000797 35 1 -0.000000597 0.000000871 -0.000001049 36 1 -0.000000529 0.000000712 -0.000000764 37 1 -0.000000269 0.000000296 -0.000001679 38 1 -0.000000360 0.000000738 0.000001030 39 1 -0.000000832 0.000001351 0.000001014 40 1 0.000000339 -0.000000364 0.000001483 41 1 -0.000001076 0.000001745 0.000001693 42 1 0.000000737 -0.000001055 0.000002405 43 1 0.000001146 -0.000001754 -0.000001706 44 1 -0.000000306 0.000000616 0.000003283 45 1 0.000000737 -0.000001336 -0.000002261 46 1 -0.000000446 0.000000651 -0.000001061 47 1 0.000000427 -0.000000828 -0.000002654 48 1 -0.000000827 0.000001151 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001118 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 0.000000060 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= -7.14D-11 DEPred=-2.48D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.84540778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Quartic linear search produced a step of -0.10623. Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 -0.00000 0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 -0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 0.00000 1.90067 A11 1.93635 0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 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D119 3.13378 -0.00000 -0.00000 0.00000 0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.147138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645136 2.625600 2 9 0 -3.560385 -0.997024 1.758464 3 9 0 -6.956535 -0.901355 -1.468950 4 8 0 -0.770051 0.266344 -1.211778 5 7 0 -2.127422 1.985370 0.758452 6 7 0 1.553466 -1.072884 0.258502 7 7 0 -1.847162 2.694294 -0.356555 8 7 0 -3.715148 3.485887 0.629598 9 7 0 8.604807 0.948080 -1.738066 10 6 0 -1.495739 -0.219737 -0.106950 11 6 0 -0.874990 -1.587781 0.300826 12 6 0 -1.371152 0.792304 1.060047 13 6 0 -2.971507 -0.418693 -0.465823 14 6 0 -0.802826 -2.540050 -0.894129 15 6 0 0.486437 -1.413594 0.912335 16 6 0 -3.933701 -0.792075 0.472929 17 6 0 -3.419117 -0.217995 -1.772634 18 6 0 2.652044 -0.969276 1.079839 19 6 0 -5.274920 -0.960549 0.168006 20 6 0 -4.754758 -0.376487 -2.130784 21 6 0 -3.248289 2.459362 1.322257 22 6 0 2.407038 -1.242432 2.403197 23 6 0 -5.662747 -0.745290 -1.148045 24 6 0 3.938459 -0.572863 0.494676 25 6 0 -2.827864 3.582710 -0.387807 26 6 0 5.135988 -0.650093 1.222212 27 6 0 3.975510 -0.100896 -0.826461 28 6 0 6.337635 -0.258573 0.653772 29 6 0 5.172020 0.291809 -1.406257 30 6 0 6.360802 0.216225 -0.666403 31 6 0 7.597644 0.619459 -1.257425 32 1 0 -1.535685 -2.012694 1.063683 33 1 0 -0.318987 1.059886 1.182467 34 1 0 -1.749378 0.384425 1.996088 35 1 0 -0.130768 -2.138335 -1.653808 36 1 0 -1.793454 -2.675379 -1.336235 37 1 0 -0.427948 -3.516433 -0.576275 38 1 0 -0.979132 1.217332 -1.286365 39 1 0 -2.686994 0.064214 -2.521122 40 1 0 -5.989052 -1.246856 0.931378 41 1 0 -5.092925 -0.218759 -3.149163 42 1 0 -3.672777 2.036700 2.221841 43 1 0 3.089899 -1.218585 3.241060 44 1 0 -2.894441 4.325752 -1.170333 45 1 0 5.135241 -1.030704 2.238698 46 1 0 3.048589 -0.045192 -1.387256 47 1 0 7.260725 -0.322523 1.220870 48 1 0 5.194295 0.658912 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450897 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998584 3.456600 6.051019 2.946067 0.000000 6 N 2.562269 5.329833 8.685254 3.058430 4.811633 7 N 5.874076 4.586313 6.346006 2.790432 1.350688 8 N 7.092966 4.625449 5.844517 4.736002 2.188384 9 N 9.346486 12.806289 15.673167 9.414335 11.067489 10 C 3.817427 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112081 6.370909 2.395154 3.813846 12 C 3.594504 2.912425 6.360881 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952461 4.125689 6.394050 2.824504 4.996499 15 C 1.749860 4.155265 7.831394 2.985433 4.290559 16 C 5.230962 1.354241 3.594490 3.737268 3.325413 17 C 6.230560 3.618770 3.615596 2.750762 3.595788 18 C 2.537308 6.249446 9.941113 4.299884 5.628190 19 C 6.549096 2.338913 2.347543 4.868563 4.351299 20 C 7.389889 4.115561 2.358248 4.139527 4.563874 21 C 5.881049 3.497755 5.730301 4.168012 1.341226 22 C 1.713114 6.007166 10.138360 5.043644 5.803897 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616412 11.075406 5.078023 6.588554 25 C 7.018630 5.110483 6.190447 3.988960 2.087109 26 C 4.704941 8.719796 12.390908 6.453330 7.740664 27 C 4.966003 8.017144 10.980125 4.775321 6.641554 28 C 6.079132 9.986814 13.477911 7.367159 8.758050 29 C 6.285011 9.377177 12.187264 5.945308 7.799741 30 C 6.760639 10.285033 13.388224 7.151854 8.786924 31 C 8.185521 11.670913 14.634949 8.375267 10.025287 32 H 2.798284 2.369328 6.085632 3.310276 4.053126 33 H 3.249184 3.881922 7.411715 2.562339 2.075271 34 H 3.285815 2.290112 6.385467 3.356103 2.058564 35 H 4.398231 4.970761 6.939408 2.527164 5.177893 36 H 4.823026 3.939046 5.460968 3.117143 5.120726 37 H 3.893263 4.648719 7.089284 3.851013 5.910969 38 H 5.148866 4.564780 6.344408 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330216 3.841818 40 H 6.966792 2.577772 2.610933 5.841307 5.038787 41 H 8.342799 5.199921 2.600402 4.761935 5.377904 42 H 5.774125 3.070966 5.747797 4.832155 2.128912 43 H 2.450278 6.817145 11.100255 6.077170 6.606748 44 H 7.961943 6.111733 6.626645 4.581871 3.128245 45 H 4.438190 8.708942 12.648099 6.961364 8.002131 46 H 4.890287 7.381062 10.042021 3.835344 5.959726 47 H 6.784024 10.855431 14.481045 8.411772 9.678714 48 H 7.108609 9.844184 12.288031 6.099612 8.094236 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686510 12.799515 0.000000 10 C 3.187330 2.945739 4.381772 10.297833 0.000000 11 C 2.482803 4.439981 5.823804 10.022685 1.556649 12 C 3.560168 2.418866 3.596525 10.362117 1.549720 13 C 4.629039 3.311613 4.122947 11.725942 1.531752 14 C 3.005536 5.364511 6.864057 10.068904 2.546297 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146861 4.286405 12.850324 2.570504 17 C 5.439019 3.599687 4.424602 12.080383 2.544383 18 C 1.375573 5.977276 7.784107 6.859462 4.378857 19 C 6.829910 5.038111 4.734632 14.139405 3.860908 20 C 6.781398 4.586032 4.859879 13.430810 3.839489 21 C 6.055179 2.199263 1.323437 12.334724 3.505943 22 C 2.314529 6.419678 7.936234 7.769217 4.751675 23 C 7.359309 5.197680 4.985580 14.379802 4.327128 24 C 2.448262 6.698680 8.664257 5.391958 5.478792 25 C 6.425600 1.323645 1.353426 11.809760 4.038817 26 C 3.733892 7.902014 9.787754 4.832195 6.777292 27 C 2.826341 6.475910 8.609956 4.833400 5.519637 28 C 4.869046 8.759628 10.727535 3.509554 7.870322 29 C 4.210432 7.492845 9.660672 3.510671 6.812407 30 C 5.062384 8.579482 10.672163 2.592225 7.888491 31 C 6.457100 9.711893 11.821866 1.163351 9.204209 32 H 3.327824 4.926441 5.930672 10.929114 2.141651 33 H 2.984711 2.715732 4.210113 9.390213 2.164435 34 H 4.006462 3.298482 3.917985 11.021377 2.202751 35 H 2.762021 5.289913 7.049368 9.265167 2.817257 36 H 4.038942 5.458575 6.746748 11.018836 2.762237 37 H 3.254810 6.374604 7.828940 10.142598 3.496949 38 H 3.747767 1.949215 4.037702 9.598355 1.929526 39 H 5.196230 3.508274 4.763610 11.353376 2.707017 40 H 7.574471 5.860605 5.259332 14.997480 4.724718 41 H 7.517728 5.178756 5.468245 13.819572 4.711136 42 H 6.390449 3.226984 2.153410 12.946236 3.905672 43 H 3.358199 7.254518 8.675278 7.739531 5.764976 44 H 7.139378 2.102542 2.149113 11.998486 4.873256 45 H 4.092928 8.328559 10.065693 5.636322 7.080228 46 H 2.449502 5.703991 7.892044 5.655193 4.724465 47 H 5.836266 9.723326 11.632857 3.489454 8.857163 48 H 4.844461 7.616645 9.834387 3.491473 7.135338 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395166 3.837531 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392000 5.858033 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826878 20 C 4.736302 4.795442 2.440053 4.672054 6.148682 21 C 4.801587 2.524179 3.399565 5.990558 5.395925 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072636 5.065338 2.795507 5.186952 6.519529 24 C 4.923101 5.511379 6.978106 5.317742 3.577391 25 C 5.569732 3.464774 4.004741 6.468797 6.134983 26 C 6.153054 6.667060 8.284594 6.581820 4.722000 27 C 5.197014 5.739645 6.963628 5.365310 4.113421 28 C 7.342570 7.790687 9.377594 7.654236 5.969712 29 C 6.558454 7.010439 8.228382 6.631778 5.498996 30 C 7.519751 7.943275 9.356033 7.678964 6.297372 31 C 8.893007 9.264980 10.649477 8.982337 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088849 2.863495 4.219226 3.066962 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738427 3.884112 2.130352 3.602691 4.903387 40 H 5.164055 5.049725 3.426894 5.648165 6.477663 41 H 5.618507 5.708878 3.426470 5.373874 7.003762 42 H 4.965358 2.862824 3.707327 6.236387 5.560431 43 H 4.949912 5.357375 7.149927 5.830897 3.498429 44 H 6.419686 4.447501 4.797086 7.182644 6.979107 45 H 6.339444 6.858989 8.567868 6.881378 4.849456 46 H 4.541329 5.121016 6.101648 4.615289 3.704763 47 H 8.284758 8.705057 10.370765 8.626210 6.868524 48 H 7.023321 7.435399 8.466955 6.967764 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429722 4.095825 6.828489 4.139483 4.715398 22 C 6.643323 7.240933 1.373288 8.005499 8.520456 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227315 9.083150 25 C 4.593744 4.088115 7.273510 5.190203 4.735623 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044985 7.455834 2.477827 9.343363 8.831466 28 C 10.286772 10.054019 3.777594 11.643890 11.437169 29 C 9.360572 8.614044 3.757830 10.638856 9.975594 30 C 10.406323 9.851858 4.267278 11.724805 11.227261 31 C 11.745573 11.060551 5.696125 13.047267 12.423224 32 H 2.754884 3.848760 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599313 5.447252 5.719866 34 H 2.911260 4.165837 4.695161 4.192884 5.161624 35 H 4.560453 3.809864 4.072293 5.582874 4.971207 36 H 3.376473 2.978583 5.339537 4.162210 3.832171 37 H 4.562155 4.610646 4.326324 5.529886 5.567499 38 H 3.982752 2.872307 4.854443 5.031118 4.184334 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335977 4.593891 7.095310 3.970970 5.093083 43 H 7.561444 8.276811 2.219177 8.915180 9.544867 44 H 5.474717 4.613425 7.991501 5.950026 5.147261 45 H 9.242326 9.483054 2.740984 10.614336 10.832010 46 H 7.264331 6.481481 2.664157 8.516896 7.845688 47 H 11.229207 11.091935 4.655977 12.595951 12.474307 48 H 9.686979 8.682657 4.627605 10.907026 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845030 0.000000 23 C 4.711878 8.830623 0.000000 24 C 7.844018 2.536932 9.742248 0.000000 25 C 2.088776 7.646954 5.229350 7.989411 0.000000 26 C 8.942865 3.031956 11.056213 1.403336 9.161426 27 C 7.959597 3.767480 9.665126 1.403399 7.749017 28 C 9.986190 4.413396 12.144653 2.424900 9.992333 29 C 9.112885 4.950854 10.887351 2.425464 8.710075 30 C 10.065836 5.213672 12.071546 2.799734 9.789914 31 C 11.299304 6.618850 13.330884 4.228608 10.873284 32 H 4.795744 4.234698 4.850845 5.688860 5.923267 33 H 3.249444 3.771215 6.102927 4.611373 3.889071 34 H 2.646913 4.481986 5.145510 5.960044 4.132205 35 H 6.301962 4.868510 5.727055 4.860585 6.450383 36 H 5.962357 5.803519 4.328058 6.373981 6.413517 37 H 6.875237 4.699519 5.950569 5.373737 7.496196 38 H 3.673775 5.579377 5.080085 5.528074 3.133724 39 H 4.563261 7.204540 3.375758 7.307361 4.117122 40 H 4.626081 8.524119 2.163803 9.959942 5.920986 41 H 5.528889 9.387548 2.146254 9.745196 5.216009 42 H 1.080780 6.910119 4.801622 8.229449 3.148697 43 H 7.575073 1.081149 9.802911 2.946122 8.440440 44 H 3.133947 8.478235 5.777498 8.570717 1.081153 45 H 9.127102 2.741346 11.320248 2.164144 9.570431 46 H 7.298282 4.026475 8.742696 2.147549 6.978057 47 H 10.871455 5.079607 13.145593 3.409910 10.937016 48 H 9.411628 5.892243 11.021973 3.410703 8.778585 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716849 4.881179 6.806502 6.119035 6.982096 34 H 7.005525 6.401302 8.222837 7.712994 8.537691 35 H 6.182643 4.658024 7.120300 5.838359 6.975629 36 H 7.659283 6.337885 8.712962 7.571456 8.677670 37 H 6.512131 5.578435 7.609191 6.822846 7.747773 38 H 6.868401 5.147593 7.712166 6.221546 7.433788 39 H 8.701829 6.876634 9.572255 7.940958 9.237191 40 H 11.144830 10.183110 12.369357 11.506588 12.538437 41 H 11.132189 9.361910 12.046643 10.424371 11.727795 42 H 9.263502 8.506337 10.389200 9.717930 10.598528 43 H 2.930087 4.310251 4.261862 5.311691 5.293935 44 H 9.745312 8.179834 10.467790 9.021981 10.139116 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295787 3.306843 0.000000 34 H 9.899869 2.580934 1.778833 0.000000 35 H 8.215284 3.061753 4.278843 4.722918 0.000000 36 H 9.952632 2.503039 4.740266 4.524237 1.775893 37 H 9.054264 2.485513 4.903850 4.855916 1.774415 38 H 8.597638 4.033056 2.560413 3.472968 3.480695 39 H 10.376849 4.299986 4.507260 4.624591 3.483927 40 H 13.887847 4.520674 6.126479 4.665782 6.465092 41 H 12.858142 5.798296 6.571792 6.165772 5.526650 42 H 11.880078 4.722932 3.644499 2.545671 6.708010 43 H 6.628313 5.173742 4.587999 5.247686 5.931136 44 H 11.127804 6.856598 4.778548 5.183768 7.046705 45 H 4.583595 6.844429 5.935889 7.032740 6.641483 46 H 4.599186 5.558212 4.377812 5.886601 3.815837 47 H 2.672599 8.958695 7.704840 9.070981 8.136038 48 H 2.673289 8.038515 6.602133 8.237545 6.064596 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115724 4.659051 2.402311 0.000000 40 H 4.978533 6.192728 6.007487 4.954014 0.000000 41 H 4.495353 6.265495 4.738741 2.502602 4.302423 42 H 6.196407 7.013962 4.498288 5.230504 4.220447 43 H 6.849892 5.676918 6.556545 8.259589 9.368180 44 H 7.089114 8.242352 3.652964 4.475307 6.711764 45 H 7.968182 6.712078 7.407111 9.221826 11.202933 46 H 5.510524 4.979309 4.222166 5.847609 9.407392 47 H 9.698087 8.517423 8.749436 10.635280 13.285134 48 H 7.819001 7.243603 6.302776 7.904250 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430399 7.574264 0.000000 44 H 5.422332 4.165623 9.274286 0.000000 45 H 11.588947 9.326866 2.285487 10.236645 0.000000 46 H 8.331789 7.908010 4.774920 7.380502 4.298010 47 H 13.104222 11.229842 4.720157 11.421546 2.460727 48 H 10.349790 10.106368 6.331260 8.969591 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571002367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028035075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2509 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3333 1576. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000882 -0.000001444 -0.000001078 2 9 0.000000595 -0.000000845 0.000000697 3 9 -0.000000561 0.000000912 0.000001949 4 8 -0.000000428 0.000000616 0.000000374 5 7 0.000000119 -0.000000459 0.000001705 6 7 0.000000079 -0.000000192 -0.000001069 7 7 -0.000000040 0.000000155 0.000002031 8 7 0.000000270 -0.000000308 0.000003068 9 7 -0.000000618 0.000000660 -0.000002435 10 6 -0.000000042 0.000000091 0.000000443 11 6 0.000000075 -0.000000089 -0.000000508 12 6 0.000000514 -0.000000486 0.000000899 13 6 -0.000000178 0.000000278 0.000000834 14 6 -0.000000345 0.000000427 -0.000001025 15 6 0.000000326 -0.000000533 -0.000000901 16 6 0.000000197 -0.000000171 0.000000999 17 6 -0.000000594 0.000001008 0.000001127 18 6 0.000000353 -0.000000687 -0.000001426 19 6 0.000000030 0.000000023 0.000001334 20 6 -0.000000730 0.000001208 0.000001460 21 6 0.000000681 -0.000000563 0.000002545 22 6 0.000000777 -0.000001235 -0.000001415 23 6 -0.000000357 0.000000715 0.000001628 24 6 0.000000185 -0.000000334 -0.000001625 25 6 -0.000000031 0.000000346 0.000002956 26 6 0.000000411 -0.000000850 -0.000002133 27 6 -0.000000314 0.000000405 -0.000001328 28 6 0.000000187 -0.000000529 -0.000002183 29 6 -0.000000546 0.000000584 -0.000001669 30 6 -0.000000281 0.000000156 -0.000002040 31 6 -0.000000197 0.000000554 -0.000002385 32 1 0.000000309 -0.000000507 -0.000000479 33 1 0.000000461 -0.000000644 0.000000743 34 1 0.000000652 -0.000001019 0.000000799 35 1 -0.000000618 0.000000844 -0.000001033 36 1 -0.000000507 0.000000725 -0.000000751 37 1 -0.000000270 0.000000291 -0.000001663 38 1 -0.000000405 0.000000684 0.000001028 39 1 -0.000000850 0.000001379 0.000000991 40 1 0.000000311 -0.000000364 0.000001448 41 1 -0.000001086 0.000001751 0.000001666 42 1 0.000000815 -0.000001086 0.000002317 43 1 0.000001094 -0.000001753 -0.000001686 44 1 -0.000000291 0.000000667 0.000003269 45 1 0.000000770 -0.000001314 -0.000002305 46 1 -0.000000462 0.000000624 -0.000001067 47 1 0.000000452 -0.000000821 -0.000002655 48 1 -0.000000797 0.000001132 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000026 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= 9.78D-11 DEPred=-1.15D-12 R=-8.52D+01 Trust test=-8.52D+01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.38961993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 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0.02390 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12422 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.312947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625604 2 9 0 -3.560383 -0.997030 1.758464 3 9 0 -6.956537 -0.901359 -1.468946 4 8 0 -0.770052 0.266334 -1.211782 5 7 0 -2.127420 1.985370 0.758439 6 7 0 1.553465 -1.072885 0.258505 7 7 0 -1.847160 2.694286 -0.356572 8 7 0 -3.715133 3.485900 0.629588 9 7 0 8.604803 0.948089 -1.738063 10 6 0 -1.495740 -0.219743 -0.106952 11 6 0 -0.874991 -1.587785 0.300830 12 6 0 -1.371153 0.792303 1.060041 13 6 0 -2.971508 -0.418699 -0.465824 14 6 0 -0.802827 -2.540060 -0.894119 15 6 0 0.486436 -1.413595 0.912339 16 6 0 -3.933701 -0.792080 0.472930 17 6 0 -3.419119 -0.218001 -1.772634 18 6 0 2.652043 -0.969273 1.079841 19 6 0 -5.274920 -0.960553 0.168009 20 6 0 -4.754760 -0.376491 -2.130782 21 6 0 -3.248278 2.459375 1.322249 22 6 0 2.407037 -1.242424 2.403200 23 6 0 -5.662748 -0.745294 -1.148042 24 6 0 3.938456 -0.572860 0.494677 25 6 0 -2.827853 3.582712 -0.387822 26 6 0 5.135992 -0.650128 1.222200 27 6 0 3.975502 -0.100855 -0.826446 28 6 0 6.337639 -0.258605 0.653761 29 6 0 5.172011 0.291852 -1.406241 30 6 0 6.360799 0.216231 -0.666400 31 6 0 7.597641 0.619467 -1.257422 32 1 0 -1.535685 -2.012693 1.063690 33 1 0 -0.318987 1.059883 1.182464 34 1 0 -1.749384 0.384428 1.996081 35 1 0 -0.130769 -2.138349 -1.653801 36 1 0 -1.793455 -2.675391 -1.336225 37 1 0 -0.427950 -3.516442 -0.576260 38 1 0 -0.979131 1.217321 -1.286372 39 1 0 -2.686997 0.064209 -2.521122 40 1 0 -5.989051 -1.246861 0.931382 41 1 0 -5.092929 -0.218763 -3.149161 42 1 0 -3.672766 2.036720 2.221837 43 1 0 3.089898 -1.218569 3.241063 44 1 0 -2.894428 4.325751 -1.170351 45 1 0 5.135248 -1.030772 2.238674 46 1 0 3.048577 -0.045124 -1.387231 47 1 0 7.260733 -0.322585 1.220848 48 1 0 5.194282 0.658984 -2.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998583 3.456608 6.051017 2.946066 0.000000 6 N 2.562269 5.329829 8.685254 3.058428 4.811629 7 N 5.874076 4.586320 6.346004 2.790430 1.350688 8 N 7.092965 4.625470 5.844534 4.736006 2.188384 9 N 9.346485 12.806286 15.673168 9.414333 11.067479 10 C 3.817427 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112076 6.370910 2.395154 3.813846 12 C 3.594504 2.912427 6.360878 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826809 14 C 3.952460 4.125682 6.394053 2.824505 4.996500 15 C 1.749860 4.155261 7.831395 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230562 3.618770 3.615596 2.750762 3.595783 18 C 2.537307 6.249443 9.941113 4.299883 5.628186 19 C 6.549095 2.338913 2.347543 4.868564 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563870 21 C 5.881049 3.497775 5.730313 4.168016 1.341226 22 C 1.713114 6.007163 10.138360 5.043644 5.803894 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616408 11.075405 5.078021 6.588548 25 C 7.018629 5.110497 6.190456 3.988963 2.087109 26 C 4.704941 8.719797 12.390909 6.453334 7.740677 27 C 4.966002 8.017135 10.980122 4.775311 6.641525 28 C 6.079131 9.986815 13.477912 7.367162 8.758059 29 C 6.285009 9.377168 12.187262 5.945299 7.799714 30 C 6.760638 10.285029 13.388223 7.151852 8.786916 31 C 8.185520 11.670909 14.634949 8.375265 10.025278 32 H 2.798283 2.369322 6.085634 3.310276 4.053127 33 H 3.249180 3.881922 7.411714 2.562342 2.075272 34 H 3.285819 2.290111 6.385460 3.356103 2.058563 35 H 4.398231 4.970756 6.939411 2.527165 5.177893 36 H 4.823026 3.939039 5.460972 3.117143 5.120727 37 H 3.893263 4.648711 7.089287 3.851014 5.910969 38 H 5.148865 4.564783 6.344408 0.976553 2.467735 39 H 6.424228 4.494874 4.502041 2.330215 3.841811 40 H 6.966790 2.577772 2.610933 5.841307 5.038792 41 H 8.342801 5.199921 2.600402 4.761935 5.377898 42 H 5.774126 3.070991 5.747812 4.832159 2.128911 43 H 2.450279 6.817142 11.100255 6.077169 6.606743 44 H 7.961941 6.111747 6.626656 4.581873 3.128245 45 H 4.438191 8.708946 12.648101 6.961372 8.002160 46 H 4.890285 7.381048 10.042017 3.835324 5.959677 47 H 6.784024 10.855435 14.481047 8.411779 9.678734 48 H 7.108608 9.844173 12.288028 6.099599 8.094195 6 7 8 9 10 6 N 0.000000 7 N 5.112157 0.000000 8 N 6.976987 2.255767 0.000000 9 N 7.602105 10.686499 12.799495 0.000000 10 C 3.187328 2.945738 4.381778 10.297831 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560166 2.418867 3.596525 10.362112 1.549720 13 C 4.629038 3.311612 4.122960 11.725941 1.531752 14 C 3.005538 5.364510 6.864066 10.068909 2.546298 15 C 1.296971 4.891880 6.460509 8.860591 2.528489 16 C 5.498529 4.146864 4.286424 12.850322 2.570503 17 C 5.439020 3.599681 4.424610 12.080383 2.544383 18 C 1.375573 5.977271 7.784100 6.859462 4.378855 19 C 6.829908 5.038113 4.734653 14.139404 3.860907 20 C 6.781399 4.586027 4.859890 13.430811 3.839489 21 C 6.055176 2.199263 1.323437 12.334709 3.505949 22 C 2.314529 6.419674 7.936227 7.769216 4.751674 23 C 7.359309 5.197678 4.985597 14.379802 4.327127 24 C 2.448262 6.698673 8.664246 5.391958 5.478790 25 C 6.425595 1.323645 1.353425 11.809743 4.038821 26 C 3.733889 7.902027 9.787764 4.832195 6.777296 27 C 2.826345 6.475877 8.609919 4.833400 5.519628 28 C 4.869045 8.759638 10.727540 3.509554 7.870325 29 C 4.210435 7.492814 9.660635 3.510672 6.812399 30 C 5.062384 8.579472 10.672147 2.592225 7.888489 31 C 6.457101 9.711883 11.821848 1.163351 9.204207 32 H 3.327824 4.926440 5.930680 10.929115 2.141651 33 H 2.984708 2.715735 4.210111 9.390209 2.164436 34 H 4.006463 3.298482 3.917984 11.021377 2.202750 35 H 2.762023 5.289912 7.049376 9.265173 2.817257 36 H 4.038944 5.458575 6.746760 11.018841 2.762238 37 H 3.254813 6.374603 7.828948 10.142606 3.496949 38 H 3.747764 1.949212 4.037704 9.598349 1.929525 39 H 5.196232 3.508263 4.763613 11.353377 2.707017 40 H 7.574469 5.860609 5.259355 14.997477 4.724718 41 H 7.517730 5.178748 5.468253 13.819574 4.711136 42 H 6.390447 3.226984 2.153410 12.946221 3.905679 43 H 3.358199 7.254513 8.675268 7.739527 5.764975 44 H 7.139374 2.102542 2.149113 11.998467 4.873260 45 H 4.092922 8.328588 10.065721 5.636324 7.080235 46 H 2.449510 5.703934 7.891987 5.655193 4.724449 47 H 5.836263 9.723347 11.632875 3.489455 8.857169 48 H 4.844465 7.616597 9.834333 3.491472 7.135327 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837529 4.485194 17 C 3.556424 3.638533 1.395847 3.606762 4.887932 18 C 3.664611 4.391998 5.858032 4.277852 2.217055 19 C 4.446396 4.371226 2.449705 4.860305 5.826877 20 C 4.736305 4.795438 2.440053 4.672060 6.148683 21 C 4.801593 2.524179 3.399576 5.990565 5.395925 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186954 6.519529 24 C 4.923101 5.511376 6.978104 5.317744 3.577390 25 C 5.569735 3.464775 4.004749 6.468802 6.134982 26 C 6.153050 6.667071 8.284596 6.581810 4.721998 27 C 5.197018 5.739624 6.963621 5.365327 4.113423 28 C 7.342567 7.790696 9.377596 7.654229 5.969710 29 C 6.558457 7.010421 8.228376 6.631794 5.498998 30 C 7.519752 7.943271 9.356032 7.678968 6.297372 31 C 8.893008 9.264976 10.649475 8.982342 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743732 1.088849 2.863490 4.219225 3.066965 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705444 3.781912 3.728798 39 H 3.738431 3.884108 2.130352 3.602700 4.903390 40 H 5.164052 5.049725 3.426894 5.648162 6.477661 41 H 5.618511 5.708875 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707340 6.236397 5.560433 43 H 4.949912 5.357373 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797094 7.182650 6.979106 45 H 6.339438 6.859012 8.567873 6.881358 4.849451 46 H 4.541336 5.120980 6.101637 4.615320 3.704767 47 H 8.284755 8.705073 10.370769 8.626198 6.868521 48 H 7.023326 7.435371 8.466947 6.967787 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749817 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429739 4.095831 6.828483 4.139500 4.715406 22 C 6.643321 7.240934 1.373287 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875239 7.707174 1.467795 9.227314 9.083150 25 C 4.593757 4.088119 7.273504 5.190216 4.735628 26 C 9.101697 9.074452 2.508410 10.468752 10.447217 27 C 8.044978 7.455831 2.477827 9.343357 8.831464 28 C 10.286774 10.054022 3.777593 11.643891 11.437172 29 C 9.360566 8.614041 3.757830 10.638851 9.975592 30 C 10.406320 9.851858 4.267277 11.724804 11.227262 31 C 11.745570 11.060551 5.696125 13.047265 12.423225 32 H 2.754882 3.848763 4.315791 3.986366 4.821229 33 H 4.123028 4.469497 3.599309 5.447252 5.719865 34 H 2.911255 4.165831 4.695163 4.192878 5.161617 35 H 4.560451 3.809869 4.072294 5.582874 4.971212 36 H 3.376470 2.978590 5.339538 4.162209 3.832178 37 H 4.562153 4.610652 4.326326 5.529884 5.567506 38 H 3.982753 2.872305 4.854439 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335997 4.593899 7.095305 3.970990 5.093093 43 H 7.561442 8.276811 2.219177 8.915179 9.544867 44 H 5.474729 4.613429 7.991494 5.950039 5.147266 45 H 9.242330 9.483058 2.740983 10.614339 10.832013 46 H 7.264320 6.481474 2.664158 8.516888 7.845683 47 H 11.229210 11.091939 4.655976 12.595954 12.474310 48 H 9.686970 8.682652 4.627605 10.907020 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711890 8.830622 0.000000 24 C 7.844009 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229360 7.989401 0.000000 26 C 8.942875 3.031958 11.056215 1.403336 9.161437 27 C 7.959565 3.767477 9.665122 1.403399 7.748980 28 C 9.986195 4.413396 12.144655 2.424900 9.992339 29 C 9.112853 4.950851 10.887348 2.425464 8.710038 30 C 10.065823 5.213670 12.071545 2.799734 9.789899 31 C 11.299289 6.618849 13.330883 4.228608 10.873268 32 H 4.795751 4.234697 4.850846 5.688859 5.923271 33 H 3.249441 3.771210 6.102926 4.611369 3.889071 34 H 2.646911 4.481989 5.145503 5.960046 4.132204 35 H 6.301968 4.868511 5.727058 4.860587 6.450388 36 H 5.962367 5.803519 4.328061 6.373982 6.413525 37 H 6.875244 4.699520 5.950572 5.373740 7.496201 38 H 3.673776 5.579375 5.080085 5.528070 3.133726 39 H 4.563263 7.204542 3.375758 7.307361 4.117120 40 H 4.626100 8.524117 2.163803 9.959939 5.921001 41 H 5.528894 9.387549 2.146254 9.745197 5.216012 42 H 1.080780 6.910114 4.801637 8.229441 3.148696 43 H 7.575064 1.081149 9.802910 2.946120 8.440431 44 H 3.133947 8.478229 5.777508 8.570707 1.081153 45 H 9.127129 2.741351 11.320250 2.164144 9.570460 46 H 7.298232 4.026471 8.742690 2.147550 6.977997 47 H 10.871472 5.079609 13.145596 3.409910 10.937035 48 H 9.411582 5.892240 11.021968 3.410703 8.778530 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131959 8.076762 7.510305 8.385451 33 H 5.716862 4.881155 6.806512 6.119014 6.982091 34 H 7.005540 6.401287 8.222849 7.712981 8.537691 35 H 6.182633 4.658042 7.120293 5.838376 6.975634 36 H 7.659273 6.337900 8.712955 7.571470 8.677673 37 H 6.512116 5.578460 7.609181 6.822868 7.747780 38 H 6.868408 5.147573 7.712172 6.221528 7.433783 39 H 8.701832 6.876631 9.572259 7.940956 9.237192 40 H 11.144830 10.183104 12.369357 11.506582 12.538435 41 H 11.132192 9.361909 12.046646 10.424370 11.727797 42 H 9.263511 8.506307 10.389205 9.717901 10.598515 43 H 2.930091 4.310245 4.261863 5.311685 5.293931 44 H 9.745322 8.179795 10.467796 9.021941 10.139100 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295783 3.306839 0.000000 34 H 9.899869 2.580932 1.778833 0.000000 35 H 8.215290 3.061753 4.278845 4.722918 0.000000 36 H 9.952637 2.503039 4.740266 4.524235 1.775893 37 H 9.054271 2.485513 4.903849 4.855916 1.774415 38 H 8.597633 4.033055 2.560416 3.472967 3.480696 39 H 10.376850 4.299990 4.507260 4.624585 3.483936 40 H 13.887845 4.520672 6.126478 4.665776 6.465090 41 H 12.858144 5.798300 6.571791 6.165764 5.526658 42 H 11.880064 4.722941 3.644494 2.545669 6.708019 43 H 6.628309 5.173742 4.587992 5.247688 5.931136 44 H 11.127786 6.856602 4.778549 5.183767 7.046710 45 H 4.583596 6.844422 5.935916 7.032766 6.641462 46 H 4.599187 5.558219 4.377769 5.886573 3.815873 47 H 2.672600 8.958691 7.704859 9.071001 8.136025 48 H 2.673289 8.038520 6.602102 8.237523 6.064623 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977288 4.818358 0.000000 39 H 3.115735 4.659060 2.402308 0.000000 40 H 4.978530 6.192724 6.007489 4.954014 0.000000 41 H 4.495362 6.265504 4.738740 2.502602 4.302423 42 H 6.196419 7.013971 4.498290 5.230508 4.220469 43 H 6.849893 5.676921 6.556541 8.259589 9.368177 44 H 7.089122 8.242357 3.652966 4.475305 6.711779 45 H 7.968162 6.712047 7.407126 9.221831 11.202935 46 H 5.510552 4.979353 4.222129 5.847603 9.407383 47 H 9.698075 8.517404 8.749447 10.635285 13.285137 48 H 7.819023 7.243637 6.302749 7.904246 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430399 7.574256 0.000000 44 H 5.422334 4.165623 9.274277 0.000000 45 H 11.588949 9.326891 2.285499 10.236674 0.000000 46 H 8.331786 7.907964 4.774912 7.380440 4.298010 47 H 13.104225 11.229857 4.720161 11.421565 2.460728 48 H 10.349789 10.106326 6.331253 8.969532 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569875886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026908939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3344 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000922 -0.000001446 -0.000001071 2 9 0.000000601 -0.000000857 0.000000817 3 9 -0.000000424 0.000000924 0.000001984 4 8 -0.000000452 0.000000628 0.000000477 5 7 0.000000340 -0.000000323 0.000001855 6 7 0.000000058 -0.000000249 -0.000001141 7 7 0.000000110 0.000000406 0.000002164 8 7 0.000000501 -0.000000167 0.000003466 9 7 -0.000000539 0.000000708 -0.000002467 10 6 0.000000042 0.000000082 0.000000275 11 6 0.000000040 -0.000000235 -0.000000484 12 6 0.000000344 -0.000000519 0.000000983 13 6 -0.000000179 0.000000253 0.000000892 14 6 -0.000000354 0.000000519 -0.000001023 15 6 0.000000285 -0.000000430 -0.000000897 16 6 0.000000079 -0.000000146 0.000000796 17 6 -0.000000601 0.000000980 0.000001104 18 6 0.000000350 -0.000000624 -0.000001405 19 6 0.000000145 0.000000021 0.000001423 20 6 -0.000000661 0.000001229 0.000001470 21 6 0.000000283 -0.000000672 0.000002317 22 6 0.000000799 -0.000001314 -0.000001408 23 6 -0.000000588 0.000000692 0.000001571 24 6 0.000000211 -0.000000358 -0.000001623 25 6 -0.000000202 0.000000023 0.000002549 26 6 0.000000387 -0.000000787 -0.000002057 27 6 -0.000000268 0.000000319 -0.000001437 28 6 0.000000284 -0.000000475 -0.000002336 29 6 -0.000000438 0.000000611 -0.000001616 30 6 -0.000000209 0.000000192 -0.000002073 31 6 -0.000000498 0.000000411 -0.000002233 32 1 0.000000339 -0.000000530 -0.000000519 33 1 0.000000441 -0.000000624 0.000000685 34 1 0.000000740 -0.000001003 0.000000845 35 1 -0.000000612 0.000000849 -0.000001045 36 1 -0.000000508 0.000000736 -0.000000740 37 1 -0.000000275 0.000000307 -0.000001646 38 1 -0.000000381 0.000000665 0.000000971 39 1 -0.000000874 0.000001348 0.000000984 40 1 0.000000283 -0.000000356 0.000001424 41 1 -0.000001096 0.000001747 0.000001663 42 1 0.000000868 -0.000001090 0.000002323 43 1 0.000001098 -0.000001781 -0.000001670 44 1 -0.000000278 0.000000682 0.000003270 45 1 0.000000757 -0.000001288 -0.000002303 46 1 -0.000000484 0.000000627 -0.000001041 47 1 0.000000421 -0.000000806 -0.000002661 48 1 -0.000000810 0.000001116 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001112 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 0.000000033 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= -2.00D-11 DEPred=-9.31D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.77465293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 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-0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.046199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645132 2.625602 2 9 0 -3.560384 -0.997028 1.758463 3 9 0 -6.956536 -0.901355 -1.468948 4 8 0 -0.770052 0.266339 -1.211781 5 7 0 -2.127421 1.985369 0.758447 6 7 0 1.553466 -1.072887 0.258502 7 7 0 -1.847161 2.694290 -0.356561 8 7 0 -3.715138 3.485894 0.629598 9 7 0 8.604805 0.948083 -1.738065 10 6 0 -1.495739 -0.219740 -0.106952 11 6 0 -0.874990 -1.587784 0.300827 12 6 0 -1.371152 0.792302 1.060045 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802826 -2.540055 -0.894126 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933701 -0.792078 0.472929 17 6 0 -3.419118 -0.217998 -1.772634 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274920 -0.960551 0.168007 20 6 0 -4.754759 -0.376488 -2.130783 21 6 0 -3.248282 2.459368 1.322256 22 6 0 2.407036 -1.242425 2.403199 23 6 0 -5.662748 -0.745291 -1.148044 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827858 3.582711 -0.387811 26 6 0 5.135989 -0.650106 1.222208 27 6 0 3.975507 -0.100880 -0.826456 28 6 0 6.337636 -0.258584 0.653768 29 6 0 5.172016 0.291825 -1.406251 30 6 0 6.360801 0.216228 -0.666401 31 6 0 7.597643 0.619462 -1.257423 32 1 0 -1.535685 -2.012695 1.063684 33 1 0 -0.318986 1.059883 1.182466 34 1 0 -1.749380 0.384425 1.996085 35 1 0 -0.130768 -2.138342 -1.653806 36 1 0 -1.793455 -2.675384 -1.336233 37 1 0 -0.427950 -3.516438 -0.576270 38 1 0 -0.979132 1.217327 -1.286368 39 1 0 -2.686995 0.064212 -2.521122 40 1 0 -5.989052 -1.246859 0.931379 41 1 0 -5.092927 -0.218760 -3.149162 42 1 0 -3.672769 2.036708 2.221842 43 1 0 3.089897 -1.218572 3.241062 44 1 0 -2.894434 4.325753 -1.170338 45 1 0 5.135243 -1.030729 2.238689 46 1 0 3.048584 -0.045167 -1.387247 47 1 0 7.260727 -0.322545 1.220862 48 1 0 5.194290 0.658938 -2.427386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550895 4.266661 6.300971 0.000000 5 N 4.998580 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329831 8.685254 3.058430 4.811632 7 N 5.874073 4.586316 6.346006 2.790432 1.350688 8 N 7.092962 4.625459 5.844528 4.736005 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067484 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594501 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952462 4.125687 6.394052 2.824504 4.996500 15 C 1.749860 4.155264 7.831394 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249444 9.941113 4.299883 5.628186 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563873 21 C 5.881045 3.497764 5.730308 4.168015 1.341226 22 C 1.713114 6.007163 10.138359 5.043643 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616410 11.075405 5.078022 6.588550 25 C 7.018626 5.110489 6.190451 3.988962 2.087109 26 C 4.704941 8.719795 12.390908 6.453331 7.740666 27 C 4.966003 8.017141 10.980124 4.775317 6.641542 28 C 6.079132 9.986814 13.477911 7.367160 8.758051 29 C 6.285010 9.377173 12.187263 5.945304 7.799730 30 C 6.760639 10.285031 13.388223 7.151853 8.786920 31 C 8.185520 11.670912 14.634949 8.375267 10.025283 32 H 2.798284 2.369326 6.085633 3.310276 4.053127 33 H 3.249179 3.881922 7.411715 2.562341 2.075271 34 H 3.285814 2.290111 6.385464 3.356103 2.058564 35 H 4.398232 4.970759 6.939411 2.527164 5.177893 36 H 4.823027 3.939044 5.460970 3.117142 5.120726 37 H 3.893265 4.648715 7.089285 3.851014 5.910969 38 H 5.148864 4.564782 6.344408 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330215 3.841816 40 H 6.966791 2.577772 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761934 5.377902 42 H 5.774121 3.070978 5.747806 4.832157 2.128911 43 H 2.450278 6.817141 11.100254 6.077168 6.606740 44 H 7.961939 6.111740 6.626651 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961367 8.002140 46 H 4.890286 7.381056 10.042020 3.835336 5.959707 47 H 6.784024 10.855432 14.481045 8.411775 9.678720 48 H 7.108609 9.844180 12.288031 6.099607 8.094220 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686505 12.799505 0.000000 10 C 3.187329 2.945739 4.381776 10.297832 0.000000 11 C 2.482803 4.439981 5.823808 10.022686 1.556649 12 C 3.560167 2.418867 3.596525 10.362115 1.549720 13 C 4.629039 3.311613 4.122955 11.725942 1.531752 14 C 3.005536 5.364511 6.864062 10.068906 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146863 4.286415 12.850323 2.570504 17 C 5.439020 3.599685 4.424609 12.080383 2.544383 18 C 1.375573 5.977272 7.784101 6.859462 4.378855 19 C 6.829909 5.038112 4.734644 14.139405 3.860908 20 C 6.781398 4.586030 4.859888 13.430811 3.839489 21 C 6.055178 2.199263 1.323437 12.334717 3.505947 22 C 2.314529 6.419672 7.936226 7.769217 4.751673 23 C 7.359309 5.197679 4.985591 14.379802 4.327128 24 C 2.448262 6.698676 8.664250 5.391958 5.478790 25 C 6.425599 1.323645 1.353426 11.809753 4.038819 26 C 3.733891 7.902017 9.787754 4.832195 6.777293 27 C 2.826343 6.475896 8.609940 4.833400 5.519633 28 C 4.869046 8.759630 10.727533 3.509554 7.870322 29 C 4.210433 7.492832 9.660656 3.510672 6.812404 30 C 5.062384 8.579477 10.672154 2.592225 7.888490 31 C 6.457100 9.711888 11.821857 1.163351 9.204208 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984710 2.715734 4.210112 9.390211 2.164436 34 H 4.006463 3.298482 3.917984 11.021377 2.202751 35 H 2.762021 5.289913 7.049374 9.265169 2.817257 36 H 4.038942 5.458575 6.746755 11.018838 2.762237 37 H 3.254811 6.374604 7.828945 10.142602 3.496949 38 H 3.747767 1.949215 4.037704 9.598353 1.929526 39 H 5.196231 3.508271 4.763615 11.353377 2.707017 40 H 7.574471 5.860607 5.259344 14.997479 4.724718 41 H 7.517729 5.178753 5.468253 13.819573 4.711136 42 H 6.390448 3.226984 2.153410 12.946228 3.905675 43 H 3.358200 7.254510 8.675267 7.739529 5.764973 44 H 7.139377 2.102542 2.149113 11.998478 4.873258 45 H 4.092926 8.328568 10.065699 5.636323 7.080230 46 H 2.449505 5.703968 7.892021 5.655193 4.724459 47 H 5.836265 9.723332 11.632860 3.489454 8.857165 48 H 4.844463 7.616627 9.834366 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826877 20 C 4.736303 4.795440 2.440053 4.672057 6.148682 21 C 4.801590 2.524179 3.399572 5.990562 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186953 6.519529 24 C 4.923101 5.511376 6.978105 5.317743 3.577391 25 C 5.569734 3.464774 4.004745 6.468800 6.134983 26 C 6.153052 6.667063 8.284594 6.581816 4.721999 27 C 5.197016 5.739636 6.963625 5.365317 4.113421 28 C 7.342569 7.790689 9.377595 7.654233 5.969711 29 C 6.558455 7.010431 8.228380 6.631784 5.498997 30 C 7.519751 7.943272 9.356032 7.678965 6.297372 31 C 8.893008 9.264978 10.649476 8.982339 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863493 4.219225 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738428 3.884111 2.130352 3.602695 4.903388 40 H 5.164054 5.049725 3.426894 5.648164 6.477662 41 H 5.618509 5.708877 3.426470 5.373878 7.003763 42 H 4.965361 2.862824 3.707334 6.236393 5.560431 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419688 4.447501 4.797091 7.182648 6.979107 45 H 6.339442 6.858996 8.567869 6.881371 4.849454 46 H 4.541332 5.121002 6.101643 4.615300 3.704765 47 H 8.284757 8.705062 10.370766 8.626206 6.868523 48 H 7.023323 7.435388 8.466952 6.967772 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429731 4.095829 6.828484 4.139492 4.715404 22 C 6.643320 7.240932 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227314 9.083150 25 C 4.593750 4.088118 7.273506 5.190209 4.735627 26 C 9.101695 9.074450 2.508411 10.468750 10.447215 27 C 8.044982 7.455833 2.477827 9.343361 8.831465 28 C 10.286772 10.054020 3.777594 11.643890 11.437170 29 C 9.360569 8.614043 3.757830 10.638854 9.975593 30 C 10.406321 9.851858 4.267277 11.724804 11.227261 31 C 11.745572 11.060551 5.696125 13.047266 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599309 5.447252 5.719866 34 H 2.911258 4.165835 4.695161 4.192881 5.161621 35 H 4.560453 3.809867 4.072293 5.582875 4.971211 36 H 3.376472 2.978586 5.339538 4.162210 3.832174 37 H 4.562154 4.610649 4.326326 5.529885 5.567502 38 H 3.982752 2.872306 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335988 4.593896 7.095305 3.970981 5.093090 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474723 4.613429 7.991496 5.950032 5.147265 45 H 9.242327 9.483055 2.740984 10.614336 10.832011 46 H 7.264326 6.481478 2.664157 8.516893 7.845686 47 H 11.229208 11.091936 4.655977 12.595952 12.474308 48 H 9.686976 8.682656 4.627605 10.907024 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711885 8.830621 0.000000 24 C 7.844012 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229355 7.989405 0.000000 26 C 8.942865 3.031957 11.056214 1.403336 9.161428 27 C 7.959583 3.767478 9.665125 1.403399 7.749002 28 C 9.986189 4.413396 12.144654 2.424900 9.992333 29 C 9.112871 4.950853 10.887350 2.425464 8.710060 30 C 10.065829 5.213671 12.071546 2.799734 9.789907 31 C 11.299296 6.618850 13.330884 4.228608 10.873277 32 H 4.795747 4.234698 4.850845 5.688860 5.923269 33 H 3.249442 3.771208 6.102927 4.611370 3.889071 34 H 2.646912 4.481984 5.145507 5.960044 4.132204 35 H 6.301966 4.868511 5.727058 4.860586 6.450387 36 H 5.962362 5.803520 4.328060 6.373982 6.413521 37 H 6.875241 4.699523 5.950570 5.373740 7.496199 38 H 3.673776 5.579374 5.080085 5.528071 3.133726 39 H 4.563264 7.204540 3.375758 7.307361 4.117123 40 H 4.626091 8.524117 2.163803 9.959941 5.920993 41 H 5.528893 9.387548 2.146254 9.745196 5.216011 42 H 1.080780 6.910112 4.801631 8.229443 3.148697 43 H 7.575063 1.081149 9.802909 2.946121 8.440431 44 H 3.133947 8.478228 5.777503 8.570711 1.081153 45 H 9.127109 2.741348 11.320249 2.164144 9.570439 46 H 7.298262 4.026473 8.742694 2.147549 6.978033 47 H 10.871458 5.079608 13.145594 3.409910 10.937021 48 H 9.411610 5.892242 11.021971 3.410703 8.778564 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131958 8.076764 7.510303 8.385451 33 H 5.716852 4.881169 6.806504 6.119026 6.982093 34 H 7.005530 6.401296 8.222841 7.712989 8.537691 35 H 6.182639 4.658031 7.120297 5.838365 6.975631 36 H 7.659279 6.337891 8.712959 7.571461 8.677671 37 H 6.512127 5.578446 7.609189 6.822855 7.747777 38 H 6.868403 5.147585 7.712168 6.221539 7.433786 39 H 8.701830 6.876633 9.572256 7.940958 9.237192 40 H 11.144830 10.183108 12.369357 11.506585 12.538436 41 H 11.132190 9.361910 12.046644 10.424371 11.727796 42 H 9.263502 8.506323 10.389198 9.717917 10.598520 43 H 2.930089 4.310249 4.261863 5.311689 5.293934 44 H 9.745313 8.179818 10.467790 9.021965 10.139108 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295785 3.306841 0.000000 34 H 9.899868 2.580934 1.778833 0.000000 35 H 8.215286 3.061753 4.278844 4.722918 0.000000 36 H 9.952634 2.503039 4.740266 4.524236 1.775893 37 H 9.054268 2.485512 4.903849 4.855916 1.774415 38 H 8.597636 4.033056 2.560415 3.472968 3.480696 39 H 10.376850 4.299988 4.507260 4.624588 3.483932 40 H 13.887846 4.520673 6.126479 4.665779 6.465092 41 H 12.858143 5.798297 6.571791 6.165768 5.526655 42 H 11.880070 4.722936 3.644496 2.545669 6.708015 43 H 6.628311 5.173742 4.587991 5.247683 5.931137 44 H 11.127796 6.856601 4.778548 5.183768 7.046709 45 H 4.583595 6.844426 5.935897 7.032749 6.641475 46 H 4.599187 5.558215 4.377795 5.886590 3.815850 47 H 2.672599 8.958693 7.704845 9.070988 8.136033 48 H 2.673289 8.038518 6.602122 8.237537 6.064606 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115728 4.659054 2.402309 0.000000 40 H 4.978533 6.192726 6.007488 4.954014 0.000000 41 H 4.495357 6.265498 4.738740 2.502602 4.302423 42 H 6.196413 7.013966 4.498290 5.230507 4.220459 43 H 6.849894 5.676923 6.556540 8.259587 9.368177 44 H 7.089118 8.242355 3.652966 4.475308 6.711771 45 H 7.968175 6.712068 7.407116 9.221828 11.202933 46 H 5.510534 4.979327 4.222151 5.847607 9.407388 47 H 9.698082 8.517417 8.749440 10.635282 13.285135 48 H 7.819009 7.243617 6.302766 7.904249 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430398 7.574254 0.000000 44 H 5.422334 4.165623 9.274277 0.000000 45 H 11.588947 9.326871 2.285492 10.236653 0.000000 46 H 8.331788 7.907991 4.774916 7.380478 4.298010 47 H 13.104223 11.229844 4.720159 11.421551 2.460728 48 H 10.349790 10.106350 6.331257 8.969568 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570550565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027583460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000855 -0.000001370 -0.000001142 2 9 0.000000599 -0.000000850 0.000000717 3 9 -0.000000570 0.000000912 0.000001947 4 8 -0.000000386 0.000000658 0.000000382 5 7 0.000000311 -0.000000374 0.000001707 6 7 0.000000072 -0.000000137 -0.000001039 7 7 -0.000000187 0.000000079 0.000002002 8 7 0.000000118 -0.000000307 0.000002931 9 7 -0.000000549 0.000000694 -0.000002469 10 6 -0.000000054 0.000000074 0.000000530 11 6 0.000000129 -0.000000124 -0.000000527 12 6 0.000000429 -0.000000522 0.000000886 13 6 -0.000000139 0.000000326 0.000000791 14 6 -0.000000366 0.000000442 -0.000001006 15 6 0.000000269 -0.000000548 -0.000000830 16 6 0.000000190 -0.000000178 0.000001059 17 6 -0.000000625 0.000001005 0.000001076 18 6 0.000000394 -0.000000659 -0.000001379 19 6 -0.000000038 0.000000024 0.000001292 20 6 -0.000000792 0.000001188 0.000001485 21 6 0.000000728 -0.000000607 0.000002521 22 6 0.000000811 -0.000001326 -0.000001469 23 6 -0.000000281 0.000000734 0.000001596 24 6 0.000000153 -0.000000368 -0.000001657 25 6 0.000000159 0.000000389 0.000003049 26 6 0.000000452 -0.000000764 -0.000002106 27 6 -0.000000280 0.000000335 -0.000001394 28 6 0.000000218 -0.000000497 -0.000002370 29 6 -0.000000404 0.000000603 -0.000001561 30 6 -0.000000162 0.000000199 -0.000002084 31 6 -0.000000536 0.000000431 -0.000002218 32 1 0.000000324 -0.000000529 -0.000000477 33 1 0.000000425 -0.000000619 0.000000690 34 1 0.000000689 -0.000001038 0.000000811 35 1 -0.000000609 0.000000854 -0.000001047 36 1 -0.000000517 0.000000719 -0.000000757 37 1 -0.000000271 0.000000290 -0.000001671 38 1 -0.000000398 0.000000685 0.000001028 39 1 -0.000000858 0.000001361 0.000000993 40 1 0.000000319 -0.000000361 0.000001461 41 1 -0.000001076 0.000001746 0.000001681 42 1 0.000000788 -0.000001081 0.000002390 43 1 0.000001113 -0.000001771 -0.000001692 44 1 -0.000000314 0.000000660 0.000003284 45 1 0.000000757 -0.000001331 -0.000002283 46 1 -0.000000472 0.000000655 -0.000001057 47 1 0.000000411 -0.000000840 -0.000002655 48 1 -0.000000830 0.000001140 -0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000032 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.05D-11 DEPred=-4.05D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.24440525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.107641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645140 2.625604 2 9 0 -3.560380 -0.997023 1.758468 3 9 0 -6.956541 -0.901355 -1.468934 4 8 0 -0.770053 0.266323 -1.211790 5 7 0 -2.127412 1.985370 0.758428 6 7 0 1.553463 -1.072888 0.258506 7 7 0 -1.847151 2.694281 -0.356587 8 7 0 -3.715118 3.485907 0.629575 9 7 0 8.604796 0.948112 -1.738053 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874992 -1.587789 0.300831 12 6 0 -1.371148 0.792302 1.060033 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802831 -2.540068 -0.894115 15 6 0 0.486434 -1.413600 0.912340 16 6 0 -3.933701 -0.792077 0.472934 17 6 0 -3.419122 -0.218008 -1.772633 18 6 0 2.652041 -0.969278 1.079842 19 6 0 -5.274921 -0.960548 0.168017 20 6 0 -4.754765 -0.376496 -2.130777 21 6 0 -3.248266 2.459383 1.322240 22 6 0 2.407036 -1.242433 2.403200 23 6 0 -5.662752 -0.745293 -1.148033 24 6 0 3.938454 -0.572860 0.494679 25 6 0 -2.827841 3.582712 -0.387837 26 6 0 5.135992 -0.650149 1.222194 27 6 0 3.975495 -0.100829 -0.826436 28 6 0 6.337638 -0.258620 0.653757 29 6 0 5.172003 0.291884 -1.406228 30 6 0 6.360795 0.216243 -0.666394 31 6 0 7.597635 0.619485 -1.257413 32 1 0 -1.535688 -2.012694 1.063692 33 1 0 -0.318981 1.059880 1.182454 34 1 0 -1.749379 0.384432 1.996075 35 1 0 -0.130771 -2.138361 -1.653797 36 1 0 -1.793459 -2.675398 -1.336221 37 1 0 -0.427956 -3.516450 -0.576253 38 1 0 -0.979128 1.217311 -1.286381 39 1 0 -2.687001 0.064197 -2.521124 40 1 0 -5.989051 -1.246852 0.931393 41 1 0 -5.092936 -0.218771 -3.149156 42 1 0 -3.672753 2.036734 2.221830 43 1 0 3.089899 -1.218579 3.241062 44 1 0 -2.894414 4.325748 -1.170369 45 1 0 5.135252 -1.030815 2.238660 46 1 0 3.048567 -0.045083 -1.387215 47 1 0 7.260735 -0.322616 1.220838 48 1 0 5.194271 0.659037 -2.427349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550902 4.266662 6.300971 0.000000 5 N 4.998590 3.456610 6.051018 2.946066 0.000000 6 N 2.562269 5.329825 8.685254 3.058427 4.811622 7 N 5.874083 4.586321 6.346006 2.790429 1.350688 8 N 7.092972 4.625474 5.844539 4.736006 2.188384 9 N 9.346484 12.806277 15.673168 9.414329 11.067458 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370910 2.395155 3.813846 12 C 3.594510 2.912428 6.360878 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952457 4.125684 6.394056 2.824504 4.996500 15 C 1.749860 4.155259 7.831395 2.985435 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325418 17 C 6.230564 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249438 9.941113 4.299885 5.628181 19 C 6.549094 2.338913 2.347543 4.868564 4.351302 20 C 7.389892 4.115561 2.358248 4.139527 4.563870 21 C 5.881055 3.497779 5.730316 4.168016 1.341225 22 C 1.713114 6.007160 10.138360 5.043649 5.803896 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616403 11.075405 5.078021 6.588538 25 C 7.018636 5.110500 6.190460 3.988963 2.087109 26 C 4.704941 8.719794 12.390910 6.453338 7.740677 27 C 4.966001 8.017126 10.980121 4.775303 6.641498 28 C 6.079131 9.986811 13.477913 7.367164 8.758055 29 C 6.285008 9.377159 12.187262 5.945292 7.799686 30 C 6.760637 10.285022 13.388224 7.151849 8.786898 31 C 8.185519 11.670902 14.634949 8.375261 10.025258 32 H 2.798282 2.369321 6.085632 3.310277 4.053128 33 H 3.249188 3.881921 7.411714 2.562343 2.075271 34 H 3.285824 2.290110 6.385458 3.356103 2.058563 35 H 4.398228 4.970757 6.939416 2.527164 5.177892 36 H 4.823024 3.939043 5.460976 3.117141 5.120727 37 H 3.893257 4.648711 7.089290 3.851014 5.910969 38 H 5.148871 4.564784 6.344410 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841811 40 H 6.966788 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761935 5.377898 42 H 5.774131 3.070996 5.747815 4.832160 2.128912 43 H 2.450279 6.817139 11.100254 6.077174 6.606746 44 H 7.961949 6.111750 6.626660 4.581873 3.128245 45 H 4.438191 8.708946 12.648101 6.961378 8.002171 46 H 4.890284 7.381037 10.042016 3.835311 5.959638 47 H 6.784024 10.855432 14.481048 8.411782 9.678736 48 H 7.108607 9.844162 12.288028 6.099587 8.094157 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976980 2.255768 0.000000 9 N 7.602105 10.686476 12.799467 0.000000 10 C 3.187326 2.945737 4.381780 10.297825 0.000000 11 C 2.482803 4.439980 5.823811 10.022686 1.556649 12 C 3.560159 2.418867 3.596525 10.362096 1.549720 13 C 4.629037 3.311613 4.122963 11.725937 1.531752 14 C 3.005540 5.364509 6.864068 10.068917 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498527 4.146865 4.286428 12.850316 2.570504 17 C 5.439021 3.599681 4.424613 12.080383 2.544383 18 C 1.375573 5.977267 7.784094 6.859462 4.378854 19 C 6.829907 5.038114 4.734657 14.139400 3.860908 20 C 6.781399 4.586027 4.859894 13.430812 3.839489 21 C 6.055169 2.199263 1.323437 12.334684 3.505950 22 C 2.314530 6.419677 7.936228 7.769215 4.751676 23 C 7.359308 5.197679 4.985601 14.379801 4.327128 24 C 2.448262 6.698664 8.664234 5.391957 5.478787 25 C 6.425588 1.323645 1.353425 11.809716 4.038822 26 C 3.733888 7.902029 9.787763 4.832195 6.777296 27 C 2.826347 6.475848 8.609888 4.833400 5.519619 28 C 4.869044 8.759635 10.727534 3.509554 7.870324 29 C 4.210436 7.492783 9.660601 3.510671 6.812391 30 C 5.062384 8.579454 10.672125 2.592225 7.888484 31 C 6.457101 9.711861 11.821822 1.163351 9.204201 32 H 3.327824 4.926441 5.930682 10.929116 2.141651 33 H 2.984699 2.715735 4.210110 9.390190 2.164436 34 H 4.006456 3.298482 3.917984 11.021361 2.202749 35 H 2.762025 5.289910 7.049378 9.265180 2.817257 36 H 4.038945 5.458574 6.746763 11.018848 2.762237 37 H 3.254818 6.374602 7.828950 10.142618 3.496949 38 H 3.747760 1.949211 4.037704 9.598338 1.929526 39 H 5.196233 3.508264 4.763615 11.353378 2.707017 40 H 7.574467 5.860610 5.259359 14.997472 4.724718 41 H 7.517732 5.178748 5.468256 13.819577 4.711137 42 H 6.390440 3.226984 2.153410 12.946196 3.905680 43 H 3.358199 7.254517 8.675269 7.739524 5.764977 44 H 7.139367 2.102542 2.149113 11.998439 4.873260 45 H 4.092920 8.328601 10.065733 5.636324 7.080239 46 H 2.449513 5.703891 7.891943 5.655193 4.724436 47 H 5.836261 9.723350 11.632876 3.489455 8.857170 48 H 4.844467 7.616554 9.834287 3.491472 7.135315 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837531 4.485193 17 C 3.556424 3.638533 1.395847 3.606763 4.887933 18 C 3.664611 4.391993 5.858031 4.277853 2.217054 19 C 4.446396 4.371226 2.449705 4.860308 5.826876 20 C 4.736305 4.795438 2.440053 4.672062 6.148684 21 C 4.801594 2.524179 3.399579 5.990567 5.395924 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511367 6.978103 5.317747 3.577390 25 C 5.569736 3.464775 4.004751 6.468803 6.134982 26 C 6.153049 6.667071 8.284597 6.581807 4.721997 27 C 5.197019 5.739603 6.963616 5.365339 4.113423 28 C 7.342567 7.790692 9.377596 7.654228 5.969709 29 C 6.558459 7.010399 8.228371 6.631806 5.498999 30 C 7.519752 7.943257 9.356029 7.678974 6.297372 31 C 8.893008 9.264961 10.649472 8.982348 7.707817 32 H 1.094997 2.809820 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863489 4.219225 3.066963 35 H 2.162769 4.182368 3.526798 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705446 3.781912 3.728799 39 H 3.738431 3.884108 2.130352 3.602701 4.903392 40 H 5.164053 5.049725 3.426894 5.648165 6.477659 41 H 5.618511 5.708874 3.426470 5.373884 7.003766 42 H 4.965367 2.862825 3.707343 6.236400 5.560432 43 H 4.949912 5.357375 7.149927 5.830898 3.498429 44 H 6.419690 4.447502 4.797096 7.182651 6.979106 45 H 6.339435 6.859020 8.567875 6.881348 4.849449 46 H 4.541339 5.120949 6.101629 4.615340 3.704769 47 H 8.284753 8.705074 10.370770 8.626194 6.868520 48 H 7.023329 7.435343 8.466940 6.967805 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749818 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429743 4.095833 6.828477 4.139503 4.715408 22 C 6.643319 7.240936 1.373287 8.005496 8.520458 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875236 7.707175 1.467795 9.227311 9.083151 25 C 4.593760 4.088122 7.273499 5.190220 4.735632 26 C 9.101696 9.074454 2.508410 10.468751 10.447219 27 C 8.044971 7.455829 2.477827 9.343353 8.831463 28 C 10.286772 10.054024 3.777593 11.643890 11.437174 29 C 9.360559 8.614040 3.757829 10.638846 9.975592 30 C 10.406316 9.851858 4.267277 11.724800 11.227263 31 C 11.745565 11.060551 5.696124 13.047262 12.423225 32 H 2.754880 3.848761 4.315791 3.986365 4.821228 33 H 4.123028 4.469498 3.599303 5.447251 5.719865 34 H 2.911253 4.165830 4.695158 4.192876 5.161615 35 H 4.560454 3.809873 4.072294 5.582878 4.971217 36 H 3.376474 2.978591 5.339539 4.162213 3.832180 37 H 4.562154 4.610653 4.326328 5.529886 5.567507 38 H 3.982754 2.872308 4.854438 5.031121 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.336001 4.593901 7.095299 3.970993 5.093096 43 H 7.561440 8.276813 2.219176 8.915177 9.544868 44 H 5.474733 4.613432 7.991490 5.950043 5.147270 45 H 9.242331 9.483061 2.740982 10.614339 10.832015 46 H 7.264311 6.481470 2.664158 8.516882 7.845682 47 H 11.229209 11.091942 4.655976 12.595954 12.474313 48 H 9.686962 8.682649 4.627605 10.907014 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711893 8.830622 0.000000 24 C 7.843998 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229364 7.989390 0.000000 26 C 8.942874 3.031959 11.056215 1.403336 9.161438 27 C 7.959536 3.767475 9.665121 1.403399 7.748949 28 C 9.986189 4.413396 12.144655 2.424900 9.992334 29 C 9.112822 4.950850 10.887347 2.425464 8.710004 30 C 10.065803 5.213669 12.071545 2.799734 9.789878 31 C 11.299266 6.618847 13.330883 4.228607 10.873243 32 H 4.795753 4.234697 4.850844 5.688859 5.923273 33 H 3.249440 3.771212 6.102926 4.611359 3.889070 34 H 2.646911 4.481989 5.145501 5.960037 4.132204 35 H 6.301970 4.868509 5.727063 4.860590 6.450389 36 H 5.962370 5.803518 4.328065 6.373985 6.413526 37 H 6.875246 4.699519 5.950574 5.373746 7.496202 38 H 3.673776 5.579378 5.080087 5.528065 3.133726 39 H 4.563264 7.204545 3.375758 7.307364 4.117122 40 H 4.626104 8.524114 2.163803 9.959936 5.921005 41 H 5.528896 9.387552 2.146254 9.745199 5.216015 42 H 1.080780 6.910114 4.801640 8.229429 3.148696 43 H 7.575065 1.081149 9.802910 2.946119 8.440434 44 H 3.133947 8.478232 5.777512 8.570696 1.081153 45 H 9.127140 2.741352 11.320251 2.164144 9.570473 46 H 7.298192 4.026469 8.742687 2.147550 6.977952 47 H 10.871472 5.079609 13.145597 3.409910 10.937037 48 H 9.411540 5.892238 11.021966 3.410703 8.778483 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510306 8.385451 33 H 5.716862 4.881128 6.806508 6.118987 6.982075 34 H 7.005540 6.401268 8.222845 7.712961 8.537678 35 H 6.182629 4.658056 7.120291 5.838390 6.975640 36 H 7.659270 6.337911 8.712954 7.571481 8.677679 37 H 6.512113 5.578480 7.609181 6.822889 7.747790 38 H 6.868410 5.147556 7.712171 6.221511 7.433773 39 H 8.701836 6.876631 9.572262 7.940956 9.237194 40 H 11.144828 10.183099 12.369355 11.506577 12.538431 41 H 11.132195 9.361911 12.046649 10.424373 11.727800 42 H 9.263509 8.506280 10.389198 9.717872 10.598495 43 H 2.930092 4.310242 4.261863 5.311682 5.293929 44 H 9.745324 8.179763 10.467791 9.021906 10.139078 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295765 3.306840 0.000000 34 H 9.899854 2.580933 1.778833 0.000000 35 H 8.215296 3.061753 4.278843 4.722917 0.000000 36 H 9.952643 2.503040 4.740265 4.524235 1.775893 37 H 9.054283 2.485512 4.903848 4.855915 1.774415 38 H 8.597622 4.033055 2.560415 3.472966 3.480696 39 H 10.376851 4.299989 4.507260 4.624584 3.483939 40 H 13.887840 4.520670 6.126478 4.665775 6.465094 41 H 12.858147 5.798298 6.571791 6.165763 5.526663 42 H 11.880041 4.722944 3.644493 2.545670 6.708021 43 H 6.628306 5.173742 4.587995 5.247689 5.931135 44 H 11.127761 6.856603 4.778548 5.183767 7.046711 45 H 4.583596 6.844419 5.935927 7.032774 6.641451 46 H 4.599186 5.558222 4.377731 5.886546 3.815897 47 H 2.672600 8.958689 7.704860 9.071001 8.136020 48 H 2.673288 8.038523 6.602068 8.237497 6.064643 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115733 4.659060 2.402310 0.000000 40 H 4.978535 6.192726 6.007490 4.954014 0.000000 41 H 4.495364 6.265505 4.738742 2.502602 4.302423 42 H 6.196424 7.013974 4.498290 5.230509 4.220473 43 H 6.849893 5.676919 6.556545 8.259593 9.368174 44 H 7.089122 8.242358 3.652966 4.475307 6.711784 45 H 7.968153 6.712033 7.407134 9.221835 11.202934 46 H 5.510570 4.979384 4.222101 5.847601 9.407376 47 H 9.698070 8.517399 8.749450 10.635289 13.285135 48 H 7.819040 7.243665 6.302724 7.904244 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430402 7.574256 0.000000 44 H 5.422338 4.165623 9.274280 0.000000 45 H 11.588951 9.326901 2.285505 10.236688 0.000000 46 H 8.331787 7.907927 4.774908 7.380394 4.298010 47 H 13.104229 11.229857 4.720162 11.421568 2.460729 48 H 10.349791 10.106287 6.331248 8.969481 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571293538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028326690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000923 -0.000001449 -0.000001045 2 9 0.000000607 -0.000000844 0.000000781 3 9 -0.000000403 0.000000927 0.000001988 4 8 -0.000000433 0.000000596 0.000000547 5 7 0.000000464 -0.000000413 0.000001911 6 7 0.000000095 -0.000000232 -0.000001135 7 7 0.000000081 0.000000480 0.000002263 8 7 0.000000626 -0.000000083 0.000003450 9 7 -0.000000541 0.000000705 -0.000002461 10 6 0.000000008 0.000000120 0.000000239 11 6 0.000000020 -0.000000219 -0.000000452 12 6 0.000000312 -0.000000563 0.000000962 13 6 -0.000000172 0.000000255 0.000000938 14 6 -0.000000341 0.000000529 -0.000001037 15 6 0.000000297 -0.000000447 -0.000000913 16 6 0.000000098 -0.000000149 0.000000813 17 6 -0.000000586 0.000000970 0.000001113 18 6 0.000000343 -0.000000639 -0.000001412 19 6 0.000000189 0.000000018 0.000001448 20 6 -0.000000645 0.000001242 0.000001442 21 6 0.000000175 -0.000000641 0.000002203 22 6 0.000000795 -0.000001291 -0.000001475 23 6 -0.000000645 0.000000680 0.000001569 24 6 0.000000148 -0.000000361 -0.000001609 25 6 -0.000000354 -0.000000012 0.000002502 26 6 0.000000393 -0.000000784 -0.000002049 27 6 -0.000000251 0.000000312 -0.000001441 28 6 0.000000286 -0.000000493 -0.000002284 29 6 -0.000000530 0.000000600 -0.000001662 30 6 -0.000000229 0.000000183 -0.000002039 31 6 -0.000000393 0.000000446 -0.000002287 32 1 0.000000339 -0.000000534 -0.000000523 33 1 0.000000477 -0.000000644 0.000000678 34 1 0.000000750 -0.000000970 0.000000857 35 1 -0.000000614 0.000000842 -0.000001049 36 1 -0.000000513 0.000000733 -0.000000743 37 1 -0.000000272 0.000000298 -0.000001646 38 1 -0.000000435 0.000000655 0.000000950 39 1 -0.000000866 0.000001373 0.000000960 40 1 0.000000272 -0.000000356 0.000001418 41 1 -0.000001089 0.000001747 0.000001657 42 1 0.000000890 -0.000001117 0.000002339 43 1 0.000001077 -0.000001790 -0.000001653 44 1 -0.000000266 0.000000665 0.000003299 45 1 0.000000768 -0.000001272 -0.000002297 46 1 -0.000000475 0.000000622 -0.000001037 47 1 0.000000420 -0.000000809 -0.000002655 48 1 -0.000000802 0.000001118 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003450 RMS 0.000001113 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 0.000000042 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.91D-11 DEPred=-1.11D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.59679551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 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3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96345 -0.00000 0.00000 -0.00004 -0.00004 -2.96348 D90 0.18049 -0.00000 0.00000 -0.00004 -0.00004 0.18045 D91 0.19368 -0.00000 0.00000 -0.00004 -0.00004 0.19365 D92 -2.94557 -0.00000 0.00000 -0.00004 -0.00004 -2.94560 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.208648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645131 2.625602 2 9 0 -3.560384 -0.997026 1.758464 3 9 0 -6.956535 -0.901356 -1.468949 4 8 0 -0.770052 0.266339 -1.211780 5 7 0 -2.127421 1.985370 0.758448 6 7 0 1.553466 -1.072887 0.258502 7 7 0 -1.847161 2.694291 -0.356561 8 7 0 -3.715140 3.485892 0.629597 9 7 0 8.604806 0.948081 -1.738065 10 6 0 -1.495739 -0.219740 -0.106951 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371152 0.792303 1.060045 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802826 -2.540054 -0.894126 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933701 -0.792077 0.472929 17 6 0 -3.419117 -0.217998 -1.772634 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274920 -0.960551 0.168007 20 6 0 -4.754759 -0.376489 -2.130783 21 6 0 -3.248284 2.459367 1.322255 22 6 0 2.407036 -1.242424 2.403199 23 6 0 -5.662747 -0.745292 -1.148044 24 6 0 3.938457 -0.572861 0.494676 25 6 0 -2.827860 3.582710 -0.387812 26 6 0 5.135989 -0.650108 1.222207 27 6 0 3.975507 -0.100878 -0.826455 28 6 0 6.337636 -0.258586 0.653767 29 6 0 5.172016 0.291826 -1.406250 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619460 -1.257424 32 1 0 -1.535685 -2.012694 1.063684 33 1 0 -0.318986 1.059884 1.182466 34 1 0 -1.749380 0.384426 1.996085 35 1 0 -0.130767 -2.138341 -1.653805 36 1 0 -1.793454 -2.675383 -1.336233 37 1 0 -0.427950 -3.516437 -0.576270 38 1 0 -0.979133 1.217327 -1.286369 39 1 0 -2.686995 0.064211 -2.521122 40 1 0 -5.989052 -1.246858 0.931379 41 1 0 -5.092926 -0.218761 -3.149162 42 1 0 -3.672771 2.036707 2.221841 43 1 0 3.089896 -1.218570 3.241062 44 1 0 -2.894436 4.325752 -1.170339 45 1 0 5.135243 -1.030732 2.238688 46 1 0 3.048584 -0.045164 -1.387245 47 1 0 7.260728 -0.322549 1.220861 48 1 0 5.194290 0.658941 -2.427385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550894 4.266661 6.300970 0.000000 5 N 4.998580 3.456603 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811632 7 N 5.874073 4.586315 6.346006 2.790433 1.350688 8 N 7.092962 4.625457 5.844526 4.736005 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067485 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370909 2.395154 3.813846 12 C 3.594500 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952462 4.125687 6.394051 2.824504 4.996500 15 C 1.749860 4.155264 7.831394 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737267 3.325415 17 C 6.230559 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249444 9.941112 4.299883 5.628186 19 C 6.549094 2.338913 2.347543 4.868563 4.351300 20 C 7.389889 4.115561 2.358248 4.139527 4.563873 21 C 5.881045 3.497762 5.730306 4.168014 1.341226 22 C 1.713114 6.007163 10.138359 5.043642 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616410 11.075405 5.078022 6.588550 25 C 7.018626 5.110487 6.190449 3.988962 2.087109 26 C 4.704941 8.719796 12.390908 6.453332 7.740668 27 C 4.966003 8.017141 10.980123 4.775317 6.641541 28 C 6.079132 9.986814 13.477911 7.367160 8.758053 29 C 6.285010 9.377173 12.187263 5.945304 7.799730 30 C 6.760639 10.285032 13.388223 7.151854 8.786920 31 C 8.185520 11.670912 14.634949 8.375267 10.025283 32 H 2.798284 2.369326 6.085632 3.310276 4.053127 33 H 3.249178 3.881921 7.411715 2.562340 2.075271 34 H 3.285812 2.290112 6.385465 3.356103 2.058564 35 H 4.398232 4.970760 6.939411 2.527164 5.177894 36 H 4.823028 3.939045 5.460970 3.117141 5.120726 37 H 3.893266 4.648716 7.089285 3.851014 5.910969 38 H 5.148864 4.564781 6.344407 0.976553 2.467738 39 H 6.424225 4.494874 4.502040 2.330215 3.841816 40 H 6.966791 2.577773 2.610933 5.841306 5.038789 41 H 8.342799 5.199921 2.600403 4.761934 5.377902 42 H 5.774120 3.070974 5.747804 4.832156 2.128911 43 H 2.450278 6.817141 11.100253 6.077167 6.606739 44 H 7.961939 6.111738 6.626649 4.581872 3.128245 45 H 4.438191 8.708943 12.648099 6.961367 8.002142 46 H 4.890285 7.381056 10.042019 3.835336 5.959705 47 H 6.784024 10.855432 14.481045 8.411775 9.678722 48 H 7.108609 9.844180 12.288030 6.099607 8.094220 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686506 12.799507 0.000000 10 C 3.187330 2.945739 4.381775 10.297833 0.000000 11 C 2.482803 4.439982 5.823807 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362115 1.549720 13 C 4.629039 3.311614 4.122954 11.725942 1.531752 14 C 3.005536 5.364512 6.864061 10.068906 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146863 4.286413 12.850323 2.570504 17 C 5.439020 3.599686 4.424607 12.080383 2.544383 18 C 1.375573 5.977273 7.784102 6.859462 4.378855 19 C 6.829909 5.038112 4.734642 14.139405 3.860907 20 C 6.781398 4.586031 4.859886 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334719 3.505946 22 C 2.314529 6.419672 7.936226 7.769217 4.751673 23 C 7.359309 5.197680 4.985589 14.379802 4.327128 24 C 2.448262 6.698676 8.664251 5.391958 5.478790 25 C 6.425599 1.323645 1.353426 11.809755 4.038818 26 C 3.733891 7.902018 9.787757 4.832195 6.777293 27 C 2.826343 6.475896 8.609940 4.833400 5.519633 28 C 4.869046 8.759632 10.727536 3.509554 7.870323 29 C 4.210434 7.492832 9.660657 3.510672 6.812404 30 C 5.062384 8.579478 10.672156 2.592225 7.888490 31 C 6.457100 9.711889 11.821859 1.163351 9.204208 32 H 3.327824 4.926442 5.930676 10.929115 2.141651 33 H 2.984710 2.715734 4.210112 9.390211 2.164435 34 H 4.006463 3.298482 3.917984 11.021377 2.202751 35 H 2.762020 5.289914 7.049373 9.265168 2.817257 36 H 4.038942 5.458575 6.746753 11.018837 2.762237 37 H 3.254811 6.374605 7.828944 10.142602 3.496949 38 H 3.747768 1.949215 4.037704 9.598354 1.929525 39 H 5.196231 3.508272 4.763614 11.353377 2.707017 40 H 7.574471 5.860606 5.259341 14.997479 4.724718 41 H 7.517729 5.178754 5.468251 13.819573 4.711136 42 H 6.390448 3.226984 2.153410 12.946229 3.905674 43 H 3.358200 7.254510 8.675266 7.739529 5.764973 44 H 7.139378 2.102542 2.149113 11.998481 4.873258 45 H 4.092926 8.328570 10.065702 5.636323 7.080231 46 H 2.449506 5.703967 7.892020 5.655194 4.724458 47 H 5.836264 9.723334 11.632863 3.489454 8.857165 48 H 4.844463 7.616626 9.834366 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391997 5.858031 4.277852 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826877 20 C 4.736303 4.795441 2.440053 4.672056 6.148682 21 C 4.801590 2.524179 3.399570 5.990561 5.395924 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186953 6.519529 24 C 4.923101 5.511376 6.978105 5.317743 3.577391 25 C 5.569733 3.464774 4.004744 6.468799 6.134983 26 C 6.153052 6.667063 8.284594 6.581815 4.721999 27 C 5.197016 5.739636 6.963625 5.365317 4.113422 28 C 7.342569 7.790690 9.377595 7.654233 5.969711 29 C 6.558455 7.010431 8.228379 6.631784 5.498997 30 C 7.519751 7.943273 9.356032 7.678965 6.297372 31 C 8.893007 9.264978 10.649476 8.982338 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863494 4.219226 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884111 2.130352 3.602694 4.903388 40 H 5.164054 5.049726 3.426894 5.648165 6.477662 41 H 5.618508 5.708877 3.426470 5.373877 7.003762 42 H 4.965360 2.862824 3.707332 6.236391 5.560430 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797089 7.182647 6.979107 45 H 6.339442 6.858997 8.567869 6.881370 4.849454 46 H 4.541332 5.121001 6.101643 4.615301 3.704765 47 H 8.284757 8.705063 10.370767 8.626205 6.868523 48 H 7.023324 7.435387 8.466952 6.967773 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429729 4.095828 6.828484 4.139490 4.715402 22 C 6.643320 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227314 9.083150 25 C 4.593748 4.088117 7.273506 5.190207 4.735625 26 C 9.101696 9.074450 2.508411 10.468751 10.447215 27 C 8.044982 7.455832 2.477827 9.343360 8.831465 28 C 10.286773 10.054020 3.777594 11.643890 11.437170 29 C 9.360569 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267277 11.724804 11.227261 31 C 11.745572 11.060551 5.696124 13.047266 12.423224 32 H 2.754883 3.848760 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599309 5.447252 5.719866 34 H 2.911258 4.165835 4.695160 4.192882 5.161622 35 H 4.560453 3.809867 4.072293 5.582876 4.971210 36 H 3.376472 2.978585 5.339538 4.162210 3.832173 37 H 4.562154 4.610648 4.326326 5.529885 5.567501 38 H 3.982751 2.872305 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335985 4.593894 7.095305 3.970978 5.093088 43 H 7.561441 8.276808 2.219177 8.915177 9.544865 44 H 5.474721 4.613427 7.991497 5.950030 5.147263 45 H 9.242328 9.483055 2.740984 10.614336 10.832011 46 H 7.264326 6.481478 2.664157 8.516892 7.845685 47 H 11.229208 11.091936 4.655977 12.595952 12.474308 48 H 9.686976 8.682656 4.627605 10.907024 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844013 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229353 7.989406 0.000000 26 C 8.942867 3.031957 11.056214 1.403336 9.161430 27 C 7.959583 3.767478 9.665125 1.403399 7.749002 28 C 9.986191 4.413396 12.144654 2.424900 9.992336 29 C 9.112872 4.950853 10.887350 2.425464 8.710061 30 C 10.065831 5.213671 12.071546 2.799734 9.789909 31 C 11.299298 6.618849 13.330884 4.228608 10.873279 32 H 4.795747 4.234698 4.850845 5.688860 5.923269 33 H 3.249443 3.771207 6.102927 4.611370 3.889071 34 H 2.646912 4.481983 5.145508 5.960043 4.132204 35 H 6.301965 4.868511 5.727058 4.860585 6.450386 36 H 5.962361 5.803520 4.328059 6.373981 6.413519 37 H 6.875240 4.699523 5.950570 5.373740 7.496198 38 H 3.673776 5.579374 5.080084 5.528072 3.133726 39 H 4.563263 7.204539 3.375758 7.307361 4.117122 40 H 4.626088 8.524117 2.163803 9.959941 5.920990 41 H 5.528892 9.387547 2.146254 9.745196 5.216010 42 H 1.080780 6.910111 4.801629 8.229443 3.148697 43 H 7.575063 1.081149 9.802909 2.946121 8.440430 44 H 3.133947 8.478228 5.777501 8.570713 1.081153 45 H 9.127112 2.741349 11.320249 2.164144 9.570443 46 H 7.298261 4.026473 8.742693 2.147549 6.978032 47 H 10.871461 5.079608 13.145594 3.409910 10.937024 48 H 9.411609 5.892242 11.021971 3.410703 8.778564 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131958 8.076764 7.510303 8.385451 33 H 5.716853 4.881168 6.806505 6.119025 6.982093 34 H 7.005530 6.401295 8.222841 7.712988 8.537690 35 H 6.182638 4.658031 7.120296 5.838365 6.975630 36 H 7.659278 6.337891 8.712958 7.571461 8.677670 37 H 6.512126 5.578447 7.609188 6.822856 7.747777 38 H 6.868404 5.147586 7.712170 6.221540 7.433787 39 H 8.701830 6.876633 9.572256 7.940957 9.237191 40 H 11.144830 10.183108 12.369357 11.506586 12.538437 41 H 11.132190 9.361909 12.046644 10.424370 11.727796 42 H 9.263503 8.506323 10.389200 9.717917 10.598521 43 H 2.930089 4.310248 4.261863 5.311689 5.293934 44 H 9.745316 8.179818 10.467793 9.021966 10.139110 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295785 3.306842 0.000000 34 H 9.899868 2.580934 1.778833 0.000000 35 H 8.215285 3.061753 4.278844 4.722919 0.000000 36 H 9.952633 2.503039 4.740266 4.524237 1.775893 37 H 9.054267 2.485512 4.903849 4.855916 1.774415 38 H 8.597637 4.033056 2.560415 3.472968 3.480696 39 H 10.376850 4.299987 4.507260 4.624589 3.483931 40 H 13.887847 4.520673 6.126479 4.665780 6.465093 41 H 12.858143 5.798297 6.571791 6.165769 5.526654 42 H 11.880071 4.722935 3.644497 2.545669 6.708014 43 H 6.628311 5.173743 4.587990 5.247681 5.931137 44 H 11.127799 6.856600 4.778549 5.183768 7.046709 45 H 4.583595 6.844426 5.935899 7.032749 6.641473 46 H 4.599187 5.558215 4.377793 5.886589 3.815851 47 H 2.672599 8.958693 7.704847 9.070988 8.136032 48 H 2.673289 8.038518 6.602120 8.237536 6.064606 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115727 4.659054 2.402308 0.000000 40 H 4.978533 6.192726 6.007487 4.954014 0.000000 41 H 4.495356 6.265497 4.738739 2.502602 4.302423 42 H 6.196411 7.013965 4.498289 5.230506 4.220456 43 H 6.849894 5.676923 6.556540 8.259587 9.368177 44 H 7.089116 8.242354 3.652965 4.475307 6.711769 45 H 7.968174 6.712067 7.407117 9.221828 11.202933 46 H 5.510534 4.979328 4.222151 5.847607 9.407388 47 H 9.698081 8.517416 8.749441 10.635282 13.285135 48 H 7.819009 7.243617 6.302766 7.904248 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430397 7.574253 0.000000 44 H 5.422333 4.165623 9.274276 0.000000 45 H 11.588947 9.326874 2.285493 10.236656 0.000000 46 H 8.331787 7.907989 4.774916 7.380477 4.298010 47 H 13.104223 11.229846 4.720159 11.421554 2.460728 48 H 10.349790 10.106350 6.331257 8.969568 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571321491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028354284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2809 2622. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000837 -0.000001347 -0.000001148 2 9 0.000000594 -0.000000857 0.000000716 3 9 -0.000000599 0.000000905 0.000001942 4 8 -0.000000361 0.000000682 0.000000332 5 7 0.000000251 -0.000000278 0.000001578 6 7 0.000000076 -0.000000127 -0.000000999 7 7 -0.000000284 -0.000000054 0.000001926 8 7 -0.000000080 -0.000000372 0.000002803 9 7 -0.000000650 0.000000660 -0.000002425 10 6 -0.000000057 0.000000057 0.000000601 11 6 0.000000152 -0.000000089 -0.000000558 12 6 0.000000460 -0.000000494 0.000000881 13 6 -0.000000121 0.000000339 0.000000735 14 6 -0.000000377 0.000000423 -0.000001002 15 6 0.000000273 -0.000000561 -0.000000833 16 6 0.000000184 -0.000000193 0.000001138 17 6 -0.000000656 0.000001003 0.000001030 18 6 0.000000415 -0.000000633 -0.000001377 19 6 -0.000000120 0.000000026 0.000001223 20 6 -0.000000833 0.000001173 0.000001519 21 6 0.000000898 -0.000000659 0.000002699 22 6 0.000000837 -0.000001360 -0.000001482 23 6 -0.000000173 0.000000762 0.000001609 24 6 0.000000172 -0.000000371 -0.000001654 25 6 0.000000417 0.000000467 0.000003191 26 6 0.000000364 -0.000000776 -0.000002147 27 6 -0.000000323 0.000000314 -0.000001303 28 6 0.000000153 -0.000000588 -0.000002148 29 6 -0.000000594 0.000000604 -0.000001649 30 6 -0.000000302 0.000000157 -0.000002030 31 6 -0.000000093 0.000000585 -0.000002429 32 1 0.000000313 -0.000000533 -0.000000459 33 1 0.000000402 -0.000000607 0.000000694 34 1 0.000000672 -0.000001058 0.000000807 35 1 -0.000000608 0.000000861 -0.000001043 36 1 -0.000000523 0.000000715 -0.000000762 37 1 -0.000000271 0.000000291 -0.000001676 38 1 -0.000000377 0.000000696 0.000001044 39 1 -0.000000858 0.000001348 0.000001009 40 1 0.000000335 -0.000000360 0.000001474 41 1 -0.000001070 0.000001746 0.000001690 42 1 0.000000752 -0.000001064 0.000002403 43 1 0.000001119 -0.000001769 -0.000001705 44 1 -0.000000337 0.000000675 0.000003262 45 1 0.000000770 -0.000001338 -0.000002294 46 1 -0.000000450 0.000000669 -0.000001071 47 1 0.000000474 -0.000000841 -0.000002652 48 1 -0.000000803 0.000001173 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001116 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 0.000000059 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= -3.14D-11 DEPred=-1.21D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.91388136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12279 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84975 -0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00001 -0.00001 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.050178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645151 2.625604 2 9 0 -3.560377 -0.997015 1.758473 3 9 0 -6.956546 -0.901352 -1.468920 4 8 0 -0.770054 0.266309 -1.211798 5 7 0 -2.127402 1.985371 0.758414 6 7 0 1.553460 -1.072890 0.258507 7 7 0 -1.847142 2.694274 -0.356606 8 7 0 -3.715101 3.485915 0.629560 9 7 0 8.604788 0.948141 -1.738042 10 6 0 -1.495739 -0.219753 -0.106960 11 6 0 -0.874994 -1.587794 0.300833 12 6 0 -1.371142 0.792302 1.060024 13 6 0 -2.971510 -0.418706 -0.465823 14 6 0 -0.802835 -2.540079 -0.894109 15 6 0 0.486432 -1.413605 0.912341 16 6 0 -3.933700 -0.792074 0.472939 17 6 0 -3.419126 -0.218016 -1.772632 18 6 0 2.652039 -0.969283 1.079842 19 6 0 -5.274921 -0.960542 0.168026 20 6 0 -4.754770 -0.376503 -2.130772 21 6 0 -3.248251 2.459393 1.322228 22 6 0 2.407036 -1.242443 2.403200 23 6 0 -5.662755 -0.745292 -1.148024 24 6 0 3.938451 -0.572860 0.494681 25 6 0 -2.827825 3.582711 -0.387856 26 6 0 5.135993 -0.650177 1.222186 27 6 0 3.975486 -0.100794 -0.826422 28 6 0 6.337638 -0.258641 0.653752 29 6 0 5.171993 0.291926 -1.406211 30 6 0 6.360789 0.216258 -0.666387 31 6 0 7.597628 0.619507 -1.257404 32 1 0 -1.535691 -2.012695 1.063696 33 1 0 -0.318974 1.059877 1.182442 34 1 0 -1.749373 0.384437 1.996068 35 1 0 -0.130774 -2.138377 -1.653793 36 1 0 -1.793464 -2.675408 -1.336215 37 1 0 -0.427963 -3.516461 -0.576243 38 1 0 -0.979125 1.217298 -1.286393 39 1 0 -2.687006 0.064182 -2.521126 40 1 0 -5.989050 -1.246840 0.931405 41 1 0 -5.092943 -0.218781 -3.149150 42 1 0 -3.672737 2.036751 2.221823 43 1 0 3.089899 -1.218589 3.241061 44 1 0 -2.894398 4.325743 -1.170392 45 1 0 5.135256 -1.030872 2.238641 46 1 0 3.048555 -0.045027 -1.387193 47 1 0 7.260739 -0.322659 1.220825 48 1 0 5.194256 0.659106 -2.427323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550908 4.266662 6.300971 0.000000 5 N 4.998599 3.456612 6.051018 2.946066 0.000000 6 N 2.562269 5.329821 8.685254 3.058426 4.811613 7 N 5.874091 4.586323 6.346006 2.790428 1.350688 8 N 7.092980 4.625479 5.844545 4.736007 2.188384 9 N 9.346483 12.806268 15.673168 9.414324 11.067432 10 C 3.817435 2.889067 5.669209 1.408384 2.451621 11 C 2.840908 3.112076 6.370911 2.395155 3.813845 12 C 3.594518 2.912428 6.360878 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423249 2.826811 14 C 3.952454 4.125685 6.394060 2.824503 4.996500 15 C 1.749860 4.155256 7.831395 2.985438 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325419 17 C 6.230566 3.618770 3.615596 2.750762 3.595784 18 C 2.537307 6.249433 9.941112 4.299886 5.628175 19 C 6.549093 2.338913 2.347543 4.868564 4.351303 20 C 7.389893 4.115561 2.358248 4.139528 4.563870 21 C 5.881062 3.497784 5.730320 4.168017 1.341225 22 C 1.713114 6.007156 10.138360 5.043654 5.803898 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976586 7.616396 11.075405 5.078020 6.588526 25 C 7.018644 5.110504 6.190465 3.988963 2.087108 26 C 4.704941 8.719791 12.390910 6.453342 7.740679 27 C 4.966000 8.017115 10.980120 4.775293 6.641463 28 C 6.079131 9.986807 13.477913 7.367166 8.758051 29 C 6.285007 9.377147 12.187260 5.945282 7.799649 30 C 6.760636 10.285014 13.388223 7.151845 8.786877 31 C 8.185518 11.670893 14.634949 8.375257 10.025234 32 H 2.798281 2.369320 6.085631 3.310277 4.053128 33 H 3.249197 3.881921 7.411714 2.562345 2.075271 34 H 3.285831 2.290109 6.385456 3.356103 2.058563 35 H 4.398225 4.970759 6.939422 2.527163 5.177892 36 H 4.823021 3.939046 5.460981 3.117138 5.120728 37 H 3.893250 4.648712 7.089293 3.851013 5.910969 38 H 5.148877 4.564785 6.344412 0.976553 2.467734 39 H 6.424234 4.494874 4.502041 2.330215 3.841810 40 H 6.966785 2.577772 2.610933 5.841307 5.038793 41 H 8.342804 5.199921 2.600402 4.761935 5.377898 42 H 5.774138 3.071003 5.747820 4.832162 2.128912 43 H 2.450280 6.817136 11.100254 6.077180 6.606749 44 H 7.961957 6.111754 6.626665 4.581873 3.128245 45 H 4.438191 8.708946 12.648102 6.961386 8.002188 46 H 4.890282 7.381022 10.042013 3.835292 5.959587 47 H 6.784024 10.855430 14.481050 8.411787 9.678740 48 H 7.108605 9.844147 12.288026 6.099572 8.094108 6 7 8 9 10 6 N 0.000000 7 N 5.112141 0.000000 8 N 6.976971 2.255768 0.000000 9 N 7.602105 10.686449 12.799434 0.000000 10 C 3.187322 2.945737 4.381781 10.297818 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560150 2.418866 3.596525 10.362078 1.549719 13 C 4.629035 3.311613 4.122967 11.725933 1.531753 14 C 3.005544 5.364508 6.864071 10.068926 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498524 4.146866 4.286433 12.850311 2.570504 17 C 5.439021 3.599681 4.424617 12.080382 2.544384 18 C 1.375573 5.977262 7.784087 6.859462 4.378852 19 C 6.829905 5.038114 4.734664 14.139396 3.860908 20 C 6.781400 4.586027 4.859899 13.430813 3.839489 21 C 6.055160 2.199263 1.323437 12.334654 3.505952 22 C 2.314530 6.419681 7.936229 7.769214 4.751678 23 C 7.359308 5.197679 4.985607 14.379800 4.327128 24 C 2.448262 6.698652 8.664219 5.391957 5.478783 25 C 6.425579 1.323645 1.353425 11.809683 4.038823 26 C 3.733886 7.902032 9.787764 4.832196 6.777297 27 C 2.826349 6.475811 8.609848 4.833400 5.519608 28 C 4.869043 8.759632 10.727527 3.509555 7.870323 29 C 4.210438 7.492744 9.660557 3.510671 6.812380 30 C 5.062385 8.579432 10.672098 2.592225 7.888478 31 C 6.457102 9.711837 11.821792 1.163351 9.204195 32 H 3.327824 4.926440 5.930684 10.929117 2.141651 33 H 2.984688 2.715736 4.210109 9.390168 2.164436 34 H 4.006449 3.298482 3.917984 11.021343 2.202749 35 H 2.762028 5.289909 7.049380 9.265190 2.817257 36 H 4.038948 5.458572 6.746767 11.018857 2.762237 37 H 3.254824 6.374601 7.828953 10.142635 3.496949 38 H 3.747755 1.949209 4.037705 9.598324 1.929526 39 H 5.196234 3.508263 4.763618 11.353379 2.707017 40 H 7.574465 5.860611 5.259366 14.997467 4.724718 41 H 7.517733 5.178748 5.468261 13.819580 4.711137 42 H 6.390432 3.226984 2.153410 12.946167 3.905683 43 H 3.358199 7.254521 8.675271 7.739522 5.764980 44 H 7.139358 2.102542 2.149113 11.998405 4.873261 45 H 4.092916 8.328620 10.065750 5.636325 7.080244 46 H 2.449518 5.703835 7.891887 5.655193 4.724418 47 H 5.836260 9.723356 11.632879 3.489455 8.857172 48 H 4.844470 7.616500 9.834227 3.491472 7.135300 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837533 4.485192 17 C 3.556425 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391988 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736306 4.795438 2.440053 4.672065 6.148685 21 C 4.801596 2.524180 3.399583 5.990570 5.395923 22 C 3.912919 4.496547 6.151308 4.781148 2.437350 23 C 5.072637 5.065334 2.795507 5.186960 6.519529 24 C 4.923101 5.511357 6.978100 5.317751 3.577390 25 C 5.569737 3.464775 4.004755 6.468805 6.134981 26 C 6.153047 6.667072 8.284598 6.581802 4.721995 27 C 5.197022 5.739576 6.963609 5.365356 4.113425 28 C 7.342565 7.790689 9.377596 7.654227 5.969708 29 C 6.558461 7.010372 8.228364 6.631823 5.499000 30 C 7.519752 7.943241 9.356025 7.678981 6.297372 31 C 8.893009 9.264943 10.649468 8.982358 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615291 34 H 2.743731 1.088849 2.863488 4.219224 3.066961 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690369 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781911 3.728799 39 H 3.738431 3.884108 2.130351 3.602702 4.903393 40 H 5.164052 5.049724 3.426894 5.648168 6.477658 41 H 5.618512 5.708874 3.426470 5.373887 7.003767 42 H 4.965370 2.862826 3.707347 6.236405 5.560431 43 H 4.949913 5.357378 7.149929 5.830896 3.498429 44 H 6.419690 4.447502 4.797099 7.182652 6.979105 45 H 6.339430 6.859032 8.567878 6.881334 4.849445 46 H 4.541344 5.120909 6.101618 4.615368 3.704772 47 H 8.284751 8.705077 10.370772 8.626188 6.868519 48 H 7.023333 7.435307 8.466930 6.967828 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749819 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429748 4.095837 6.828469 4.139509 4.715413 22 C 6.643318 7.240938 1.373287 8.005494 8.520459 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875232 7.707175 1.467794 9.227309 9.083152 25 C 4.593764 4.088125 7.273493 5.190225 4.735636 26 C 9.101694 9.074457 2.508410 10.468750 10.447221 27 C 8.044963 7.455826 2.477827 9.343347 8.831462 28 C 10.286770 10.054026 3.777593 11.643888 11.437176 29 C 9.360551 8.614037 3.757829 10.638840 9.975591 30 C 10.406310 9.851858 4.267277 11.724797 11.227263 31 C 11.745560 11.060550 5.696124 13.047258 12.423227 32 H 2.754879 3.848760 4.315790 3.986364 4.821226 33 H 4.123028 4.469498 3.599296 5.447251 5.719866 34 H 2.911251 4.165828 4.695152 4.192874 5.161613 35 H 4.560457 3.809878 4.072295 5.582882 4.971223 36 H 3.376477 2.978593 5.339540 4.162218 3.832183 37 H 4.562155 4.610655 4.326331 5.529888 5.567509 38 H 3.982755 2.872310 4.854437 5.031123 4.184337 39 H 3.354378 1.084380 6.522302 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403966 1.084588 42 H 3.336008 4.593905 7.095291 3.971000 5.093100 43 H 7.561439 8.276816 2.219176 8.915176 9.544870 44 H 5.474736 4.613435 7.991484 5.950048 5.147274 45 H 9.242332 9.483064 2.740981 10.614339 10.832017 46 H 7.264300 6.481465 2.664158 8.516873 7.845679 47 H 11.229209 11.091945 4.655976 12.595954 12.474316 48 H 9.686952 8.682645 4.627605 10.907006 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711898 8.830622 0.000000 24 C 7.843983 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229368 7.989376 0.000000 26 C 8.942873 3.031960 11.056216 1.403335 9.161440 27 C 7.959499 3.767473 9.665118 1.403399 7.748909 28 C 9.986182 4.413396 12.144656 2.424899 9.992330 29 C 9.112783 4.950847 10.887344 2.425463 8.709960 30 C 10.065778 5.213668 12.071543 2.799733 9.789853 31 C 11.299238 6.618846 13.330882 4.228608 10.873213 32 H 4.795756 4.234696 4.850843 5.688859 5.923274 33 H 3.249438 3.771214 6.102926 4.611346 3.889070 34 H 2.646911 4.481990 5.145499 5.960027 4.132204 35 H 6.301972 4.868508 5.727068 4.860594 6.450390 36 H 5.962375 5.803517 4.328069 6.373988 6.413528 37 H 6.875249 4.699516 5.950577 5.373753 7.496203 38 H 3.673777 5.579382 5.080089 5.528059 3.133726 39 H 4.563267 7.204549 3.375758 7.307365 4.117125 40 H 4.626109 8.524111 2.163803 9.959932 5.921009 41 H 5.528900 9.387554 2.146254 9.745202 5.216019 42 H 1.080780 6.910112 4.801646 8.229415 3.148696 43 H 7.575066 1.081149 9.802910 2.946118 8.440437 44 H 3.133947 8.478234 5.777517 8.570683 1.081153 45 H 9.127155 2.741355 11.320252 2.164143 9.570491 46 H 7.298140 4.026466 8.742682 2.147550 6.977894 47 H 10.871475 5.079610 13.145598 3.409910 10.937042 48 H 9.411487 5.892235 11.021962 3.410703 8.778422 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811236 6.131963 8.076760 7.510309 8.385452 33 H 5.716864 4.881094 6.806503 6.118954 6.982055 34 H 7.005540 6.401243 8.222841 7.712936 8.537662 35 H 6.182623 4.658075 7.120290 5.838408 6.975648 36 H 7.659266 6.337926 8.712953 7.571496 8.677686 37 H 6.512107 5.578506 7.609180 6.822914 7.747803 38 H 6.868413 5.147534 7.712171 6.221489 7.433762 39 H 8.701840 6.876630 9.572265 7.940955 9.237195 40 H 11.144826 10.183092 12.369352 11.506569 12.538426 41 H 11.132198 9.361912 12.046653 10.424374 11.727803 42 H 9.263508 8.506245 10.389191 9.717834 10.598471 43 H 2.930094 4.310237 4.261863 5.311677 5.293926 44 H 9.745327 8.179722 10.467787 9.021860 10.139052 45 H 1.085408 3.406570 2.133995 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295744 3.306840 0.000000 34 H 9.899837 2.580934 1.778833 0.000000 35 H 8.215306 3.061753 4.278841 4.722917 0.000000 36 H 9.952652 2.503040 4.740265 4.524236 1.775893 37 H 9.054298 2.485512 4.903847 4.855915 1.774415 38 H 8.597609 4.033056 2.560415 3.472966 3.480695 39 H 10.376853 4.299988 4.507261 4.624583 3.483943 40 H 13.887835 4.520669 6.126477 4.665772 6.465098 41 H 12.858151 5.798297 6.571792 6.165761 5.526669 42 H 11.880014 4.722948 3.644492 2.545670 6.708025 43 H 6.628304 5.173742 4.587999 5.247691 5.931133 44 H 11.127730 6.856605 4.778548 5.183767 7.046712 45 H 4.583597 6.844414 5.935943 7.032785 6.641437 46 H 4.599187 5.558226 4.377681 5.886511 3.815930 47 H 2.672600 8.958687 7.704864 9.071003 8.136014 48 H 2.673289 8.038527 6.602025 8.237465 6.064669 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115733 4.659061 2.402312 0.000000 40 H 4.978540 6.192728 6.007492 4.954014 0.000000 41 H 4.495366 6.265508 4.738744 2.502602 4.302423 42 H 6.196430 7.013978 4.498291 5.230512 4.220480 43 H 6.849891 5.676916 6.556550 8.259597 9.368171 44 H 7.089124 8.242359 3.652966 4.475310 6.711788 45 H 7.968140 6.712013 7.407145 9.221839 11.202933 46 H 5.510594 4.979424 4.222065 5.847597 9.407367 47 H 9.698065 8.517391 8.749455 10.635293 13.285134 48 H 7.819062 7.243701 6.302693 7.904241 11.831316 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430404 7.574255 0.000000 44 H 5.422342 4.165623 9.274284 0.000000 45 H 11.588954 9.326915 2.285513 10.236708 0.000000 46 H 8.331787 7.907880 4.774903 7.380334 4.298010 47 H 13.104233 11.229858 4.720164 11.421574 2.460730 48 H 10.349792 10.106237 6.331243 8.969417 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572975565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030008825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000951 -0.000001488 -0.000001005 2 9 0.000000616 -0.000000839 0.000000790 3 9 -0.000000347 0.000000938 0.000001999 4 8 -0.000000441 0.000000562 0.000000646 5 7 0.000000568 -0.000000527 0.000002070 6 7 0.000000095 -0.000000244 -0.000001165 7 7 0.000000190 0.000000649 0.000002405 8 7 0.000000881 0.000000006 0.000003643 9 7 -0.000000518 0.000000714 -0.000002466 10 6 -0.000000007 0.000000147 0.000000120 11 6 -0.000000023 -0.000000272 -0.000000429 12 6 0.000000269 -0.000000607 0.000000976 13 6 -0.000000199 0.000000232 0.000001016 14 6 -0.000000331 0.000000561 -0.000001048 15 6 0.000000297 -0.000000410 -0.000000946 16 6 0.000000101 -0.000000123 0.000000687 17 6 -0.000000536 0.000000960 0.000001173 18 6 0.000000333 -0.000000665 -0.000001433 19 6 0.000000302 0.000000014 0.000001535 20 6 -0.000000577 0.000001269 0.000001395 21 6 -0.000000061 -0.000000579 0.000001971 22 6 0.000000774 -0.000001249 -0.000001483 23 6 -0.000000817 0.000000638 0.000001566 24 6 0.000000145 -0.000000360 -0.000001603 25 6 -0.000000683 -0.000000115 0.000002281 26 6 0.000000396 -0.000000765 -0.000002046 27 6 -0.000000192 0.000000299 -0.000001464 28 6 0.000000342 -0.000000451 -0.000002376 29 6 -0.000000476 0.000000603 -0.000001654 30 6 -0.000000245 0.000000175 -0.000002018 31 6 -0.000000522 0.000000392 -0.000002224 32 1 0.000000349 -0.000000533 -0.000000539 33 1 0.000000512 -0.000000661 0.000000672 34 1 0.000000779 -0.000000935 0.000000871 35 1 -0.000000617 0.000000833 -0.000001051 36 1 -0.000000503 0.000000737 -0.000000737 37 1 -0.000000272 0.000000296 -0.000001639 38 1 -0.000000478 0.000000639 0.000000923 39 1 -0.000000872 0.000001390 0.000000937 40 1 0.000000247 -0.000000355 0.000001399 41 1 -0.000001097 0.000001749 0.000001641 42 1 0.000000948 -0.000001141 0.000002309 43 1 0.000001057 -0.000001801 -0.000001630 44 1 -0.000000242 0.000000658 0.000003321 45 1 0.000000779 -0.000001253 -0.000002289 46 1 -0.000000485 0.000000613 -0.000001033 47 1 0.000000398 -0.000000800 -0.000002664 48 1 -0.000000794 0.000001097 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000076 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= -5.00D-12 DEPred=-3.05D-11 R= 1.64D-01 Trust test= 1.64D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.16121797D-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: 0.46326 0.53674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 -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 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.056381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645140 2.625603 2 9 0 -3.560381 -0.997020 1.758469 3 9 0 -6.956540 -0.901355 -1.468935 4 8 0 -0.770053 0.266326 -1.211789 5 7 0 -2.127412 1.985371 0.758432 6 7 0 1.553463 -1.072888 0.258505 7 7 0 -1.847152 2.694284 -0.356581 8 7 0 -3.715123 3.485902 0.629579 9 7 0 8.604798 0.948108 -1.738054 10 6 0 -1.495739 -0.219746 -0.106955 11 6 0 -0.874992 -1.587788 0.300830 12 6 0 -1.371147 0.792303 1.060035 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802830 -2.540065 -0.894118 15 6 0 0.486434 -1.413599 0.912338 16 6 0 -3.933701 -0.792075 0.472934 17 6 0 -3.419121 -0.218007 -1.772633 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274920 -0.960546 0.168016 20 6 0 -4.754764 -0.376496 -2.130778 21 6 0 -3.248270 2.459378 1.322242 22 6 0 2.407036 -1.242432 2.403199 23 6 0 -5.662751 -0.745292 -1.148034 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827845 3.582710 -0.387833 26 6 0 5.135991 -0.650141 1.222197 27 6 0 3.975497 -0.100838 -0.826439 28 6 0 6.337638 -0.258613 0.653760 29 6 0 5.172006 0.291873 -1.406232 30 6 0 6.360796 0.216241 -0.666395 31 6 0 7.597637 0.619481 -1.257415 32 1 0 -1.535688 -2.012694 1.063690 33 1 0 -0.318980 1.059881 1.182454 34 1 0 -1.749376 0.384431 1.996078 35 1 0 -0.130770 -2.138358 -1.653800 36 1 0 -1.793458 -2.675394 -1.336225 37 1 0 -0.427956 -3.516448 -0.576257 38 1 0 -0.979130 1.217314 -1.286380 39 1 0 -2.687000 0.064197 -2.521124 40 1 0 -5.989051 -1.246849 0.931392 41 1 0 -5.092934 -0.218771 -3.149157 42 1 0 -3.672756 2.036726 2.221832 43 1 0 3.089898 -1.218579 3.241062 44 1 0 -2.894420 4.325747 -1.170364 45 1 0 5.135250 -1.030799 2.238666 46 1 0 3.048570 -0.045099 -1.387220 47 1 0 7.260734 -0.322602 1.220844 48 1 0 5.194275 0.659019 -2.427355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550901 4.266662 6.300971 0.000000 5 N 4.998589 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329827 8.685254 3.058428 4.811623 7 N 5.874082 4.586318 6.346006 2.790431 1.350688 8 N 7.092970 4.625465 5.844533 4.736006 2.188384 9 N 9.346484 12.806279 15.673168 9.414330 11.067461 10 C 3.817429 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594508 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952458 4.125687 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249439 9.941112 4.299885 5.628181 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389890 4.115561 2.358248 4.139527 4.563872 21 C 5.881053 3.497770 5.730312 4.168015 1.341226 22 C 1.713114 6.007160 10.138359 5.043648 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616404 11.075405 5.078021 6.588539 25 C 7.018635 5.110493 6.190456 3.988962 2.087109 26 C 4.704941 8.719794 12.390909 6.453337 7.740674 27 C 4.966001 8.017129 10.980122 4.775306 6.641505 28 C 6.079131 9.986811 13.477912 7.367163 8.758053 29 C 6.285009 9.377161 12.187262 5.945294 7.799693 30 C 6.760638 10.285023 13.388223 7.151850 8.786901 31 C 8.185519 11.670903 14.634950 8.375263 10.025261 32 H 2.798283 2.369324 6.085631 3.310276 4.053127 33 H 3.249188 3.881921 7.411715 2.562342 2.075271 34 H 3.285821 2.290110 6.385462 3.356103 2.058563 35 H 4.398229 4.970760 6.939416 2.527164 5.177893 36 H 4.823025 3.939046 5.460975 3.117140 5.120727 37 H 3.893258 4.648715 7.089288 3.851014 5.910969 38 H 5.148871 4.564782 6.344409 0.976553 2.467736 39 H 6.424229 4.494874 4.502040 2.330215 3.841814 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774128 3.070985 5.747810 4.832158 2.128911 43 H 2.450279 6.817138 11.100253 6.077173 6.606744 44 H 7.961948 6.111744 6.626655 4.581873 3.128245 45 H 4.438191 8.708945 12.648100 6.961377 8.002164 46 H 4.890284 7.381040 10.042016 3.835315 5.959650 47 H 6.784024 10.855432 14.481048 8.411781 9.678731 48 H 7.108607 9.844165 12.288028 6.099591 8.094168 6 7 8 9 10 6 N 0.000000 7 N 5.112153 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602105 10.686481 12.799475 0.000000 10 C 3.187326 2.945738 4.381778 10.297826 0.000000 11 C 2.482803 4.439980 5.823809 10.022687 1.556649 12 C 3.560160 2.418867 3.596525 10.362098 1.549720 13 C 4.629037 3.311613 4.122959 11.725938 1.531752 14 C 3.005540 5.364510 6.864065 10.068915 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498528 4.146864 4.286421 12.850318 2.570504 17 C 5.439020 3.599684 4.424611 12.080383 2.544383 18 C 1.375573 5.977268 7.784096 6.859462 4.378854 19 C 6.829907 5.038113 4.734650 14.139401 3.860908 20 C 6.781399 4.586030 4.859891 13.430812 3.839489 21 C 6.055170 2.199263 1.323437 12.334690 3.505948 22 C 2.314530 6.419676 7.936228 7.769215 4.751675 23 C 7.359308 5.197680 4.985596 14.379801 4.327128 24 C 2.448262 6.698666 8.664237 5.391958 5.478787 25 C 6.425590 1.323645 1.353426 11.809724 4.038820 26 C 3.733889 7.902026 9.787762 4.832195 6.777295 27 C 2.826346 6.475857 8.609898 4.833400 5.519622 28 C 4.869044 8.759633 10.727534 3.509554 7.870323 29 C 4.210436 7.492791 9.660611 3.510672 6.812393 30 C 5.062384 8.579458 10.672131 2.592225 7.888485 31 C 6.457101 9.711866 11.821829 1.163351 9.204202 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984700 2.715734 4.210111 9.390191 2.164436 34 H 4.006456 3.298482 3.917984 11.021361 2.202750 35 H 2.762024 5.289912 7.049376 9.265178 2.817257 36 H 4.038945 5.458574 6.746759 11.018847 2.762237 37 H 3.254817 6.374603 7.828947 10.142617 3.496949 38 H 3.747762 1.949213 4.037704 9.598341 1.929526 39 H 5.196232 3.508268 4.763616 11.353379 2.707017 40 H 7.574468 5.860608 5.259351 14.997474 4.724718 41 H 7.517731 5.178752 5.468255 13.819577 4.711136 42 H 6.390440 3.226984 2.153410 12.946201 3.905678 43 H 3.358199 7.254515 8.675269 7.739526 5.764976 44 H 7.139370 2.102542 2.149113 11.998448 4.873259 45 H 4.092921 8.328595 10.065726 5.636324 7.080237 46 H 2.449511 5.703905 7.891958 5.655194 4.724440 47 H 5.836262 9.723346 11.632873 3.489454 8.857169 48 H 4.844466 7.616568 9.834302 3.491473 7.135318 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391993 5.858031 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399575 5.990565 5.395924 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511367 6.978103 5.317747 3.577390 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667068 8.284596 6.581809 4.721998 27 C 5.197019 5.739608 6.963618 5.365335 4.113423 28 C 7.342567 7.790690 9.377595 7.654230 5.969710 29 C 6.558458 7.010403 8.228372 6.631802 5.498998 30 C 7.519752 7.943258 9.356029 7.678972 6.297372 31 C 8.893008 9.264962 10.649473 8.982347 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743731 1.088849 2.863491 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618510 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707338 6.236396 5.560430 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797093 7.182649 6.979106 45 H 6.339436 6.859014 8.567873 6.881353 4.849450 46 H 4.541338 5.120958 6.101631 4.615333 3.704768 47 H 8.284754 8.705070 10.370769 8.626197 6.868521 48 H 7.023328 7.435350 8.466942 6.967799 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095831 6.828477 4.139497 4.715406 22 C 6.643319 7.240935 1.373287 8.005495 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875237 7.707175 1.467794 9.227312 9.083151 25 C 4.593754 4.088120 7.273501 5.190214 4.735629 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044973 7.455829 2.477827 9.343354 8.831464 28 C 10.286771 10.054023 3.777593 11.643889 11.437173 29 C 9.360561 8.614040 3.757829 10.638848 9.975592 30 C 10.406317 9.851858 4.267277 11.724801 11.227262 31 C 11.745567 11.060551 5.696124 13.047263 12.423226 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599303 5.447252 5.719866 34 H 2.911256 4.165833 4.695156 4.192879 5.161619 35 H 4.560455 3.809872 4.072294 5.582879 4.971216 36 H 3.376475 2.978588 5.339539 4.162214 3.832177 37 H 4.562155 4.610651 4.326328 5.529886 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335994 4.593899 7.095298 3.970986 5.093093 43 H 7.561440 8.276811 2.219177 8.915176 9.544867 44 H 5.474727 4.613430 7.991492 5.950037 5.147268 45 H 9.242330 9.483059 2.740982 10.614338 10.832014 46 H 7.264314 6.481472 2.664157 8.516884 7.845682 47 H 11.229209 11.091940 4.655976 12.595953 12.474312 48 H 9.686965 8.682651 4.627605 10.907016 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.844000 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229359 7.989393 0.000000 26 C 8.942871 3.031959 11.056215 1.403336 9.161437 27 C 7.959544 3.767476 9.665121 1.403399 7.748960 28 C 9.986188 4.413396 12.144655 2.424900 9.992335 29 C 9.112831 4.950850 10.887347 2.425464 8.710015 30 C 10.065807 5.213669 12.071545 2.799734 9.789884 31 C 11.299271 6.618848 13.330883 4.228608 10.873250 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771211 6.102926 4.611359 3.889071 34 H 2.646912 4.481985 5.145505 5.960035 4.132204 35 H 6.301968 4.868509 5.727062 4.860589 6.450388 36 H 5.962366 5.803519 4.328064 6.373985 6.413523 37 H 6.875243 4.699520 5.950573 5.373746 7.496200 38 H 3.673776 5.579379 5.080086 5.528067 3.133726 39 H 4.563264 7.204543 3.375758 7.307363 4.117123 40 H 4.626096 8.524114 2.163803 9.959937 5.920998 41 H 5.528895 9.387550 2.146254 9.745198 5.216014 42 H 1.080780 6.910112 4.801636 8.229430 3.148696 43 H 7.575064 1.081149 9.802909 2.946120 8.440434 44 H 3.133947 8.478232 5.777507 8.570700 1.081153 45 H 9.127133 2.741352 11.320250 2.164144 9.570467 46 H 7.298204 4.026469 8.742688 2.147550 6.977968 47 H 10.871469 5.079609 13.145596 3.409910 10.937035 48 H 9.411553 5.892239 11.021967 3.410703 8.778498 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076762 7.510306 8.385451 33 H 5.716858 4.881133 6.806505 6.118992 6.982075 34 H 7.005534 6.401270 8.222841 7.712963 8.537677 35 H 6.182631 4.658051 7.120293 5.838385 6.975638 36 H 7.659272 6.337907 8.712955 7.571477 8.677677 37 H 6.512116 5.578474 7.609184 6.822883 7.747789 38 H 6.868410 5.147562 7.712171 6.221517 7.433776 39 H 8.701835 6.876632 9.572261 7.940956 9.237193 40 H 11.144828 10.183100 12.369355 11.506578 12.538432 41 H 11.132194 9.361911 12.046648 10.424372 11.727799 42 H 9.263507 8.506287 10.389197 9.717879 10.598499 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745323 8.179774 10.467792 9.021918 10.139085 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295766 3.306841 0.000000 34 H 9.899854 2.580934 1.778833 0.000000 35 H 8.215295 3.061753 4.278842 4.722918 0.000000 36 H 9.952642 2.503040 4.740265 4.524237 1.775893 37 H 9.054282 2.485512 4.903848 4.855916 1.774415 38 H 8.597625 4.033056 2.560415 3.472967 3.480696 39 H 10.376852 4.299987 4.507261 4.624587 3.483936 40 H 13.887842 4.520671 6.126478 4.665777 6.465095 41 H 12.858147 5.798296 6.571792 6.165766 5.526661 42 H 11.880046 4.722940 3.644495 2.545670 6.708018 43 H 6.628308 5.173742 4.587994 5.247685 5.931135 44 H 11.127769 6.856602 4.778548 5.183768 7.046710 45 H 4.583596 6.844420 5.935920 7.032766 6.641456 46 H 4.599187 5.558220 4.377740 5.886552 3.815888 47 H 2.672600 8.958690 7.704855 9.070995 8.136023 48 H 2.673289 8.038522 6.602075 8.237502 6.064636 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115729 4.659056 2.402310 0.000000 40 H 4.978537 6.192727 6.007489 4.954014 0.000000 41 H 4.495360 6.265501 4.738741 2.502602 4.302423 42 H 6.196419 7.013970 4.498290 5.230509 4.220465 43 H 6.849893 5.676920 6.556545 8.259591 9.368174 44 H 7.089119 8.242356 3.652965 4.475308 6.711776 45 H 7.968157 6.712041 7.407131 9.221833 11.202933 46 H 5.510562 4.979373 4.222111 5.847602 9.407378 47 H 9.698073 8.517404 8.749449 10.635287 13.285135 48 H 7.819034 7.243657 6.302733 7.904245 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430400 7.574254 0.000000 44 H 5.422337 4.165623 9.274281 0.000000 45 H 11.588950 9.326894 2.285503 10.236682 0.000000 46 H 8.331787 7.907938 4.774909 7.380411 4.298010 47 H 13.104228 11.229853 4.720162 11.421566 2.460729 48 H 10.349791 10.106298 6.331250 8.969499 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572330629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029363582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 263 162. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000871 -0.000001398 -0.000001107 2 9 0.000000602 -0.000000850 0.000000734 3 9 -0.000000481 0.000000917 0.000001970 4 8 -0.000000388 0.000000631 0.000000440 5 7 0.000000460 -0.000000395 0.000001710 6 7 0.000000102 -0.000000173 -0.000001046 7 7 -0.000000130 0.000000219 0.000002101 8 7 0.000000326 -0.000000188 0.000003033 9 7 -0.000000547 0.000000704 -0.000002464 10 6 -0.000000004 0.000000092 0.000000435 11 6 0.000000105 -0.000000150 -0.000000481 12 6 0.000000382 -0.000000535 0.000000913 13 6 -0.000000108 0.000000306 0.000000844 14 6 -0.000000360 0.000000464 -0.000001011 15 6 0.000000251 -0.000000514 -0.000000872 16 6 0.000000119 -0.000000191 0.000001054 17 6 -0.000000659 0.000000990 0.000001009 18 6 0.000000402 -0.000000637 -0.000001373 19 6 0.000000018 0.000000025 0.000001307 20 6 -0.000000765 0.000001199 0.000001498 21 6 0.000000486 -0.000000609 0.000002444 22 6 0.000000823 -0.000001318 -0.000001527 23 6 -0.000000393 0.000000729 0.000001568 24 6 0.000000125 -0.000000370 -0.000001646 25 6 -0.000000039 0.000000234 0.000002915 26 6 0.000000412 -0.000000770 -0.000002120 27 6 -0.000000247 0.000000324 -0.000001378 28 6 0.000000242 -0.000000508 -0.000002318 29 6 -0.000000489 0.000000601 -0.000001608 30 6 -0.000000208 0.000000181 -0.000002049 31 6 -0.000000462 0.000000441 -0.000002256 32 1 0.000000322 -0.000000531 -0.000000496 33 1 0.000000443 -0.000000626 0.000000684 34 1 0.000000704 -0.000001018 0.000000845 35 1 -0.000000603 0.000000858 -0.000001058 36 1 -0.000000527 0.000000723 -0.000000759 37 1 -0.000000273 0.000000298 -0.000001664 38 1 -0.000000421 0.000000688 0.000000995 39 1 -0.000000854 0.000001366 0.000000983 40 1 0.000000307 -0.000000357 0.000001448 41 1 -0.000001070 0.000001746 0.000001685 42 1 0.000000811 -0.000001114 0.000002405 43 1 0.000001097 -0.000001781 -0.000001672 44 1 -0.000000294 0.000000652 0.000003298 45 1 0.000000768 -0.000001306 -0.000002277 46 1 -0.000000462 0.000000643 -0.000001057 47 1 0.000000416 -0.000000824 -0.000002658 48 1 -0.000000810 0.000001133 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 4.32D-11 DEPred=-3.06D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.71279851D-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= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.596516D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645146 2.625603 2 9 0 -3.560380 -0.997017 1.758471 3 9 0 -6.956542 -0.901353 -1.468930 4 8 0 -0.770053 0.266320 -1.211792 5 7 0 -2.127408 1.985371 0.758426 6 7 0 1.553462 -1.072889 0.258505 7 7 0 -1.847148 2.694281 -0.356589 8 7 0 -3.715115 3.485906 0.629573 9 7 0 8.604794 0.948121 -1.738049 10 6 0 -1.495739 -0.219748 -0.106957 11 6 0 -0.874993 -1.587791 0.300830 12 6 0 -1.371145 0.792302 1.060032 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802832 -2.540070 -0.894116 15 6 0 0.486434 -1.413602 0.912339 16 6 0 -3.933701 -0.792074 0.472936 17 6 0 -3.419123 -0.218010 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960544 0.168020 20 6 0 -4.754766 -0.376498 -2.130776 21 6 0 -3.248263 2.459383 1.322237 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745291 -1.148030 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827838 3.582710 -0.387840 26 6 0 5.135991 -0.650151 1.222194 27 6 0 3.975493 -0.100826 -0.826434 28 6 0 6.337637 -0.258620 0.653758 29 6 0 5.172001 0.291889 -1.406226 30 6 0 6.360793 0.216247 -0.666392 31 6 0 7.597633 0.619491 -1.257411 32 1 0 -1.535689 -2.012695 1.063691 33 1 0 -0.318977 1.059879 1.182450 34 1 0 -1.749374 0.384433 1.996075 35 1 0 -0.130771 -2.138364 -1.653798 36 1 0 -1.793461 -2.675398 -1.336223 37 1 0 -0.427959 -3.516452 -0.576254 38 1 0 -0.979128 1.217309 -1.286385 39 1 0 -2.687002 0.064192 -2.521125 40 1 0 -5.989051 -1.246844 0.931397 41 1 0 -5.092937 -0.218775 -3.149155 42 1 0 -3.672749 2.036734 2.221829 43 1 0 3.089898 -1.218584 3.241061 44 1 0 -2.894412 4.325745 -1.170373 45 1 0 5.135251 -1.030820 2.238659 46 1 0 3.048565 -0.045079 -1.387213 47 1 0 7.260734 -0.322617 1.220839 48 1 0 5.194269 0.659045 -2.427345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550904 4.266662 6.300971 0.000000 5 N 4.998592 3.456607 6.051019 2.946066 0.000000 6 N 2.562269 5.329825 8.685254 3.058427 4.811619 7 N 5.874086 4.586319 6.346006 2.790430 1.350688 8 N 7.092974 4.625468 5.844537 4.736006 2.188384 9 N 9.346484 12.806275 15.673167 9.414327 11.067449 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594512 2.912427 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952456 4.125687 6.394056 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985436 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249437 9.941112 4.299885 5.628178 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881056 3.497773 5.730314 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043650 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616401 11.075405 5.078021 6.588534 25 C 7.018638 5.110496 6.190458 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453338 7.740673 27 C 4.966001 8.017124 10.980121 4.775302 6.641491 28 C 6.079131 9.986809 13.477912 7.367163 8.758050 29 C 6.285008 9.377156 12.187261 5.945290 7.799678 30 C 6.760637 10.285020 13.388223 7.151848 8.786891 31 C 8.185519 11.670899 14.634949 8.375260 10.025250 32 H 2.798282 2.369323 6.085631 3.310276 4.053128 33 H 3.249192 3.881921 7.411715 2.562342 2.075272 34 H 3.285824 2.290110 6.385461 3.356103 2.058564 35 H 4.398227 4.970761 6.939418 2.527164 5.177893 36 H 4.823023 3.939047 5.460976 3.117139 5.120727 37 H 3.893256 4.648715 7.089289 3.851013 5.910969 38 H 5.148874 4.564783 6.344409 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841814 40 H 6.966787 2.577772 2.610933 5.841307 5.038792 41 H 8.342802 5.199921 2.600402 4.761934 5.377900 42 H 5.774132 3.070989 5.747813 4.832159 2.128912 43 H 2.450279 6.817137 11.100253 6.077176 6.606745 44 H 7.961951 6.111746 6.626658 4.581872 3.128245 45 H 4.438191 8.708945 12.648101 6.961379 8.002169 46 H 4.890283 7.381034 10.042015 3.835308 5.959630 47 H 6.784024 10.855430 14.481048 8.411782 9.678731 48 H 7.108606 9.844159 12.288027 6.099585 8.094148 6 7 8 9 10 6 N 0.000000 7 N 5.112148 0.000000 8 N 6.976978 2.255768 0.000000 9 N 7.602105 10.686468 12.799459 0.000000 10 C 3.187325 2.945738 4.381779 10.297822 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560156 2.418867 3.596525 10.362089 1.549720 13 C 4.629036 3.311613 4.122961 11.725935 1.531752 14 C 3.005541 5.364509 6.864066 10.068919 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146864 4.286424 12.850315 2.570504 17 C 5.439020 3.599684 4.424613 12.080382 2.544383 18 C 1.375573 5.977266 7.784092 6.859462 4.378853 19 C 6.829907 5.038113 4.734653 14.139399 3.860908 20 C 6.781399 4.586030 4.859894 13.430812 3.839489 21 C 6.055166 2.199263 1.323437 12.334676 3.505949 22 C 2.314530 6.419678 7.936228 7.769215 4.751676 23 C 7.359308 5.197680 4.985599 14.379800 4.327128 24 C 2.448262 6.698660 8.664230 5.391958 5.478786 25 C 6.425586 1.323645 1.353426 11.809708 4.038821 26 C 3.733888 7.902026 9.787760 4.832195 6.777295 27 C 2.826347 6.475842 8.609882 4.833400 5.519617 28 C 4.869044 8.759631 10.727529 3.509554 7.870322 29 C 4.210436 7.492775 9.660593 3.510672 6.812388 30 C 5.062384 8.579447 10.672119 2.592225 7.888482 31 C 6.457101 9.711854 11.821815 1.163351 9.204199 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984695 2.715735 4.210111 9.390181 2.164436 34 H 4.006453 3.298482 3.917984 11.021353 2.202750 35 H 2.762025 5.289911 7.049377 9.265182 2.817258 36 H 4.038946 5.458573 6.746761 11.018850 2.762237 37 H 3.254820 6.374602 7.828949 10.142624 3.496949 38 H 3.747760 1.949211 4.037704 9.598335 1.929526 39 H 5.196233 3.508268 4.763617 11.353378 2.707017 40 H 7.574467 5.860609 5.259354 14.997471 4.724718 41 H 7.517731 5.178751 5.468257 13.819577 4.711137 42 H 6.390437 3.226984 2.153410 12.946188 3.905679 43 H 3.358199 7.254517 8.675270 7.739524 5.764977 44 H 7.139365 2.102542 2.149113 11.998431 4.873259 45 H 4.092920 8.328600 10.065732 5.636324 7.080238 46 H 2.449513 5.703883 7.891936 5.655193 4.724433 47 H 5.836262 9.723346 11.632872 3.489454 8.857169 48 H 4.844467 7.616545 9.834277 3.491472 7.135312 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556423 3.638534 1.395847 3.606762 4.887933 18 C 3.664611 4.391991 5.858030 4.277854 2.217055 19 C 4.446396 4.371226 2.449705 4.860310 5.826875 20 C 4.736304 4.795439 2.440053 4.672061 6.148683 21 C 4.801593 2.524179 3.399577 5.990566 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511363 6.978101 5.317748 3.577390 25 C 5.569735 3.464775 4.004749 6.468802 6.134982 26 C 6.153049 6.667068 8.284596 6.581807 4.721997 27 C 5.197019 5.739597 6.963615 5.365342 4.113423 28 C 7.342567 7.790687 9.377595 7.654229 5.969709 29 C 6.558459 7.010392 8.228369 6.631809 5.498999 30 C 7.519752 7.943251 9.356027 7.678976 6.297372 31 C 8.893009 9.264954 10.649470 8.982351 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602698 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707340 6.236399 5.560430 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797094 7.182649 6.979106 45 H 6.339435 6.859018 8.567874 6.881348 4.849449 46 H 4.541339 5.120942 6.101627 4.615343 3.704769 47 H 8.284753 8.705070 10.370770 8.626195 6.868520 48 H 7.023329 7.435335 8.466938 6.967808 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095833 6.828474 4.139500 4.715408 22 C 6.643319 7.240936 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707175 1.467794 9.227310 9.083151 25 C 4.593757 4.088122 7.273498 5.190217 4.735631 26 C 9.101694 9.074454 2.508410 10.468750 10.447219 27 C 8.044970 7.455828 2.477827 9.343352 8.831463 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360557 8.614039 3.757829 10.638845 9.975592 30 C 10.406314 9.851857 4.267277 11.724799 11.227262 31 C 11.745564 11.060550 5.696124 13.047260 12.423225 32 H 2.754880 3.848759 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599300 5.447252 5.719866 34 H 2.911255 4.165832 4.695154 4.192878 5.161618 35 H 4.560457 3.809873 4.072294 5.582880 4.971218 36 H 3.376477 2.978588 5.339539 4.162216 3.832178 37 H 4.562155 4.610651 4.326330 5.529887 5.567505 38 H 3.982753 2.872307 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646822 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335997 4.593900 7.095295 3.970990 5.093095 43 H 7.561439 8.276813 2.219176 8.915176 9.544868 44 H 5.474729 4.613432 7.991489 5.950040 5.147270 45 H 9.242330 9.483060 2.740982 10.614338 10.832015 46 H 7.264309 6.481469 2.664157 8.516880 7.845681 47 H 11.229208 11.091941 4.655976 12.595953 12.474313 48 H 9.686960 8.682648 4.627605 10.907012 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711891 8.830621 0.000000 24 C 7.843994 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229361 7.989387 0.000000 26 C 8.942870 3.031959 11.056215 1.403336 9.161436 27 C 7.959530 3.767475 9.665120 1.403399 7.748943 28 C 9.986184 4.413396 12.144655 2.424900 9.992331 29 C 9.112814 4.950849 10.887346 2.425464 8.709997 30 C 10.065796 5.213669 12.071544 2.799734 9.789872 31 C 11.299258 6.618847 13.330882 4.228608 10.873236 32 H 4.795752 4.234697 4.850843 5.688860 5.923272 33 H 3.249441 3.771212 6.102926 4.611353 3.889071 34 H 2.646912 4.481986 5.145504 5.960031 4.132204 35 H 6.301969 4.868509 5.727064 4.860591 6.450388 36 H 5.962368 5.803518 4.328065 6.373986 6.413524 37 H 6.875244 4.699519 5.950573 5.373749 7.496201 38 H 3.673776 5.579381 5.080086 5.528065 3.133725 39 H 4.563265 7.204545 3.375758 7.307363 4.117124 40 H 4.626099 8.524113 2.163803 9.959935 5.921000 41 H 5.528897 9.387551 2.146254 9.745199 5.216015 42 H 1.080780 6.910112 4.801638 8.229424 3.148696 43 H 7.575065 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478233 5.777510 8.570694 1.081153 45 H 9.127138 2.741353 11.320251 2.164144 9.570473 46 H 7.298184 4.026469 8.742686 2.147550 6.977945 47 H 10.871468 5.079610 13.145596 3.409910 10.937034 48 H 9.411531 5.892238 11.021965 3.410703 8.778473 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716858 4.881120 6.806502 6.118978 6.982067 34 H 7.005534 6.401261 8.222839 7.712953 8.537670 35 H 6.182629 4.658058 7.120292 5.838392 6.975641 36 H 7.659271 6.337913 8.712955 7.571483 8.677680 37 H 6.512115 5.578485 7.609185 6.822893 7.747795 38 H 6.868410 5.147554 7.712170 6.221508 7.433771 39 H 8.701836 6.876631 9.572262 7.940956 9.237193 40 H 11.144827 10.183097 12.369354 11.506575 12.538429 41 H 11.132195 9.361911 12.046649 10.424373 11.727800 42 H 9.263505 8.506273 10.389193 9.717864 10.598488 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745322 8.179757 10.467788 9.021899 10.139073 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295757 3.306841 0.000000 34 H 9.899846 2.580935 1.778833 0.000000 35 H 8.215298 3.061753 4.278841 4.722918 0.000000 36 H 9.952645 2.503040 4.740265 4.524237 1.775893 37 H 9.054288 2.485512 4.903848 4.855916 1.774415 38 H 8.597619 4.033056 2.560416 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624586 3.483938 40 H 13.887839 4.520671 6.126478 4.665776 6.465097 41 H 12.858148 5.798296 6.571792 6.165765 5.526663 42 H 11.880033 4.722942 3.644494 2.545670 6.708020 43 H 6.628306 5.173742 4.587996 5.247686 5.931134 44 H 11.127754 6.856602 4.778548 5.183767 7.046710 45 H 4.583596 6.844419 5.935925 7.032770 6.641451 46 H 4.599187 5.558222 4.377721 5.886538 3.815900 47 H 2.672600 8.958690 7.704855 9.070995 8.136021 48 H 2.673289 8.038523 6.602058 8.237489 6.064646 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115728 4.659057 2.402310 0.000000 40 H 4.978538 6.192728 6.007489 4.954014 0.000000 41 H 4.495361 6.265502 4.738742 2.502602 4.302423 42 H 6.196422 7.013972 4.498290 5.230510 4.220468 43 H 6.849892 5.676919 6.556547 8.259593 9.368173 44 H 7.089119 8.242356 3.652965 4.475309 6.711779 45 H 7.968153 6.712035 7.407135 9.221835 11.202933 46 H 5.510571 4.979389 4.222097 5.847600 9.407375 47 H 9.698071 8.517402 8.749450 10.635289 13.285134 48 H 7.819042 7.243671 6.302720 7.904244 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422339 4.165623 9.274282 0.000000 45 H 11.588951 9.326899 2.285506 10.236688 0.000000 46 H 8.331787 7.907920 4.774907 7.380387 4.298009 47 H 13.104229 11.229852 4.720162 11.421566 2.460729 48 H 10.349791 10.106278 6.331248 8.969472 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573161263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030194286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3131 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000899 -0.000001410 -0.000001082 2 9 0.000000599 -0.000000846 0.000000732 3 9 -0.000000492 0.000000917 0.000001964 4 8 -0.000000397 0.000000622 0.000000487 5 7 0.000000395 -0.000000382 0.000001807 6 7 0.000000056 -0.000000193 -0.000001099 7 7 -0.000000042 0.000000277 0.000002165 8 7 0.000000393 -0.000000210 0.000003183 9 7 -0.000000545 0.000000695 -0.000002464 10 6 -0.000000043 0.000000101 0.000000362 11 6 0.000000077 -0.000000183 -0.000000489 12 6 0.000000372 -0.000000550 0.000000927 13 6 -0.000000173 0.000000286 0.000000866 14 6 -0.000000359 0.000000488 -0.000001021 15 6 0.000000288 -0.000000482 -0.000000886 16 6 0.000000158 -0.000000159 0.000000928 17 6 -0.000000584 0.000000982 0.000001112 18 6 0.000000366 -0.000000650 -0.000001390 19 6 0.000000088 0.000000018 0.000001372 20 6 -0.000000710 0.000001222 0.000001455 21 6 0.000000433 -0.000000628 0.000002368 22 6 0.000000795 -0.000001315 -0.000001460 23 6 -0.000000474 0.000000702 0.000001600 24 6 0.000000146 -0.000000362 -0.000001636 25 6 -0.000000126 0.000000203 0.000002774 26 6 0.000000455 -0.000000757 -0.000002076 27 6 -0.000000234 0.000000324 -0.000001443 28 6 0.000000253 -0.000000458 -0.000002403 29 6 -0.000000400 0.000000591 -0.000001585 30 6 -0.000000172 0.000000193 -0.000002071 31 6 -0.000000566 0.000000410 -0.000002204 32 1 0.000000335 -0.000000532 -0.000000501 33 1 0.000000454 -0.000000629 0.000000685 34 1 0.000000722 -0.000000995 0.000000837 35 1 -0.000000613 0.000000849 -0.000001049 36 1 -0.000000510 0.000000726 -0.000000751 37 1 -0.000000271 0.000000295 -0.000001662 38 1 -0.000000426 0.000000671 0.000000983 39 1 -0.000000867 0.000001371 0.000000977 40 1 0.000000293 -0.000000360 0.000001438 41 1 -0.000001082 0.000001750 0.000001663 42 1 0.000000848 -0.000001102 0.000002350 43 1 0.000001093 -0.000001785 -0.000001662 44 1 -0.000000289 0.000000668 0.000003288 45 1 0.000000762 -0.000001290 -0.000002273 46 1 -0.000000480 0.000000627 -0.000001056 47 1 0.000000398 -0.000000818 -0.000002646 48 1 -0.000000821 0.000001108 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001110 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 0.000000024 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 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.18970333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 -0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00000 -0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 -0.00000 0.00000 -0.00001 -0.00001 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94246 -0.00000 0.00000 -0.00001 -0.00001 1.94246 D14 -2.26214 -0.00000 0.00000 -0.00001 -0.00001 -2.26215 D15 -0.19338 -0.00000 0.00000 -0.00001 -0.00001 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00000 0.00000 -2.99234 D19 0.15688 0.00000 0.00000 0.00001 0.00001 0.15689 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12716 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13142 D28 -0.00969 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96344 -0.00000 0.00000 -0.00003 -0.00003 -2.96347 D90 0.18049 -0.00000 0.00000 -0.00003 -0.00003 0.18046 D91 0.19369 -0.00000 0.00000 -0.00003 -0.00003 0.19366 D92 -2.94556 -0.00000 0.00000 -0.00003 -0.00003 -2.94560 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.587747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645134 2.625602 2 9 0 -3.560383 -0.997025 1.758465 3 9 0 -6.956536 -0.901357 -1.468945 4 8 0 -0.770052 0.266336 -1.211782 5 7 0 -2.127418 1.985370 0.758443 6 7 0 1.553465 -1.072887 0.258504 7 7 0 -1.847158 2.694289 -0.356567 8 7 0 -3.715135 3.485896 0.629591 9 7 0 8.604803 0.948090 -1.738062 10 6 0 -1.495739 -0.219741 -0.106952 11 6 0 -0.874991 -1.587785 0.300828 12 6 0 -1.371151 0.792303 1.060042 13 6 0 -2.971508 -0.418697 -0.465823 14 6 0 -0.802828 -2.540057 -0.894123 15 6 0 0.486436 -1.413596 0.912337 16 6 0 -3.933701 -0.792077 0.472930 17 6 0 -3.419118 -0.218000 -1.772634 18 6 0 2.652043 -0.969275 1.079840 19 6 0 -5.274920 -0.960550 0.168010 20 6 0 -4.754760 -0.376491 -2.130782 21 6 0 -3.248280 2.459371 1.322251 22 6 0 2.407036 -1.242427 2.403199 23 6 0 -5.662748 -0.745292 -1.148041 24 6 0 3.938456 -0.572861 0.494677 25 6 0 -2.827855 3.582710 -0.387819 26 6 0 5.135990 -0.650118 1.222204 27 6 0 3.975504 -0.100866 -0.826450 28 6 0 6.337637 -0.258595 0.653765 29 6 0 5.172013 0.291841 -1.406245 30 6 0 6.360799 0.216231 -0.666400 31 6 0 7.597641 0.619467 -1.257421 32 1 0 -1.535686 -2.012694 1.063686 33 1 0 -0.318985 1.059883 1.182463 34 1 0 -1.749379 0.384428 1.996083 35 1 0 -0.130768 -2.138346 -1.653803 36 1 0 -1.793456 -2.675386 -1.336230 37 1 0 -0.427952 -3.516440 -0.576266 38 1 0 -0.979132 1.217323 -1.286372 39 1 0 -2.686996 0.064207 -2.521123 40 1 0 -5.989052 -1.246856 0.931383 41 1 0 -5.092928 -0.218764 -3.149161 42 1 0 -3.672767 2.036713 2.221838 43 1 0 3.089897 -1.218575 3.241062 44 1 0 -2.894431 4.325750 -1.170347 45 1 0 5.135246 -1.030753 2.238681 46 1 0 3.048579 -0.045144 -1.387237 47 1 0 7.260730 -0.322566 1.220855 48 1 0 5.194285 0.658965 -2.427376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998583 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329830 8.685253 3.058429 4.811629 7 N 5.874076 4.586317 6.346007 2.790432 1.350688 8 N 7.092966 4.625460 5.844529 4.736004 2.188384 9 N 9.346485 12.806285 15.673167 9.414333 11.067477 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594504 2.912426 6.360880 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423248 2.826810 14 C 3.952460 4.125687 6.394051 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615595 2.750762 3.595787 18 C 2.537307 6.249443 9.941112 4.299883 5.628185 19 C 6.549094 2.338913 2.347543 4.868563 4.351302 20 C 7.389889 4.115561 2.358248 4.139527 4.563873 21 C 5.881049 3.497765 5.730308 4.168014 1.341226 22 C 1.713114 6.007162 10.138359 5.043644 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616408 11.075405 5.078021 6.588547 25 C 7.018630 5.110490 6.190452 3.988961 2.087109 26 C 4.704941 8.719795 12.390908 6.453333 7.740670 27 C 4.966002 8.017137 10.980122 4.775313 6.641530 28 C 6.079132 9.986813 13.477911 7.367160 8.758053 29 C 6.285010 9.377169 12.187262 5.945300 7.799718 30 C 6.760638 10.285029 13.388223 7.151852 8.786914 31 C 8.185520 11.670909 14.634948 8.375265 10.025276 32 H 2.798284 2.369325 6.085632 3.310276 4.053127 33 H 3.249182 3.881921 7.411715 2.562340 2.075271 34 H 3.285816 2.290111 6.385464 3.356103 2.058564 35 H 4.398231 4.970760 6.939411 2.527164 5.177893 36 H 4.823027 3.939045 5.460970 3.117141 5.120726 37 H 3.893263 4.648715 7.089285 3.851014 5.910969 38 H 5.148867 4.564781 6.344407 0.976553 2.467736 39 H 6.424227 4.494874 4.502040 2.330216 3.841816 40 H 6.966790 2.577773 2.610933 5.841307 5.038791 41 H 8.342799 5.199921 2.600402 4.761935 5.377902 42 H 5.774124 3.070979 5.747806 4.832156 2.128911 43 H 2.450278 6.817141 11.100253 6.077169 6.606742 44 H 7.961942 6.111740 6.626651 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961370 8.002149 46 H 4.890285 7.381051 10.042018 3.835329 5.959688 47 H 6.784024 10.855432 14.481046 8.411776 9.678725 48 H 7.108608 9.844175 12.288029 6.099601 8.094203 6 7 8 9 10 6 N 0.000000 7 N 5.112158 0.000000 8 N 6.976987 2.255767 0.000000 9 N 7.602104 10.686498 12.799497 0.000000 10 C 3.187328 2.945739 4.381776 10.297830 0.000000 11 C 2.482803 4.439981 5.823808 10.022686 1.556649 12 C 3.560165 2.418867 3.596525 10.362110 1.549720 13 C 4.629038 3.311613 4.122955 11.725940 1.531752 14 C 3.005537 5.364511 6.864062 10.068908 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498529 4.146863 4.286416 12.850321 2.570504 17 C 5.439020 3.599685 4.424608 12.080383 2.544383 18 C 1.375573 5.977271 7.784101 6.859462 4.378855 19 C 6.829908 5.038113 4.734645 14.139403 3.860907 20 C 6.781398 4.586031 4.859888 13.430810 3.839489 21 C 6.055176 2.199263 1.323437 12.334709 3.505946 22 C 2.314529 6.419674 7.936228 7.769216 4.751674 23 C 7.359308 5.197680 4.985591 14.379801 4.327128 24 C 2.448262 6.698673 8.664247 5.391958 5.478789 25 C 6.425596 1.323645 1.353426 11.809744 4.038819 26 C 3.733890 7.902021 9.787759 4.832195 6.777294 27 C 2.826344 6.475884 8.609927 4.833400 5.519629 28 C 4.869045 8.759632 10.727536 3.509554 7.870323 29 C 4.210434 7.492819 9.660642 3.510672 6.812400 30 C 5.062384 8.579471 10.672148 2.592225 7.888488 31 C 6.457100 9.711882 11.821849 1.163351 9.204206 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984707 2.715734 4.210112 9.390205 2.164435 34 H 4.006461 3.298482 3.917984 11.021372 2.202751 35 H 2.762021 5.289913 7.049374 9.265171 2.817257 36 H 4.038943 5.458574 6.746754 11.018840 2.762237 37 H 3.254813 6.374604 7.828945 10.142606 3.496949 38 H 3.747766 1.949214 4.037703 9.598350 1.929525 39 H 5.196231 3.508270 4.763614 11.353377 2.707017 40 H 7.574470 5.860608 5.259345 14.997477 4.724718 41 H 7.517729 5.178753 5.468252 13.819573 4.711136 42 H 6.390446 3.226984 2.153410 12.946221 3.905675 43 H 3.358199 7.254512 8.675269 7.739528 5.764974 44 H 7.139375 2.102542 2.149113 11.998469 4.873258 45 H 4.092924 8.328578 10.065711 5.636323 7.080233 46 H 2.449507 5.703948 7.892000 5.655193 4.724452 47 H 5.836264 9.723338 11.632867 3.489454 8.857166 48 H 4.844464 7.616607 9.834345 3.491473 7.135329 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826876 20 C 4.736303 4.795440 2.440053 4.672057 6.148682 21 C 4.801590 2.524179 3.399571 5.990562 5.395924 22 C 3.912919 4.496543 6.151305 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186953 6.519528 24 C 4.923101 5.511374 6.978104 5.317744 3.577391 25 C 5.569733 3.464775 4.004745 6.468799 6.134982 26 C 6.153051 6.667065 8.284595 6.581813 4.721999 27 C 5.197016 5.739627 6.963622 5.365322 4.113422 28 C 7.342568 7.790690 9.377595 7.654231 5.969711 29 C 6.558456 7.010423 8.228377 6.631790 5.498997 30 C 7.519751 7.943268 9.356031 7.678967 6.297372 31 C 8.893007 9.264973 10.649475 8.982341 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184003 2.615295 34 H 2.743732 1.088849 2.863493 4.219226 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738429 3.884111 2.130352 3.602695 4.903389 40 H 5.164054 5.049726 3.426894 5.648164 6.477662 41 H 5.618509 5.708877 3.426470 5.373878 7.003763 42 H 4.965361 2.862824 3.707334 6.236393 5.560431 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419687 4.447501 4.797090 7.182647 6.979107 45 H 6.339440 6.859003 8.567871 6.881364 4.849453 46 H 4.541334 5.120987 6.101639 4.615311 3.704766 47 H 8.284756 8.705065 10.370767 8.626202 6.868522 48 H 7.023325 7.435376 8.466948 6.967781 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429732 4.095829 6.828483 4.139493 4.715403 22 C 6.643320 7.240933 1.373287 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707174 1.467794 9.227313 9.083150 25 C 4.593751 4.088117 7.273505 5.190210 4.735626 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044979 7.455831 2.477827 9.343358 8.831464 28 C 10.286772 10.054020 3.777593 11.643890 11.437170 29 C 9.360566 8.614041 3.757829 10.638851 9.975592 30 C 10.406320 9.851857 4.267277 11.724803 11.227261 31 C 11.745570 11.060550 5.696124 13.047265 12.423224 32 H 2.754882 3.848760 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599308 5.447252 5.719866 34 H 2.911258 4.165835 4.695160 4.192882 5.161621 35 H 4.560453 3.809868 4.072293 5.582876 4.971211 36 H 3.376473 2.978585 5.339538 4.162210 3.832173 37 H 4.562154 4.610648 4.326327 5.529884 5.567501 38 H 3.982752 2.872305 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335988 4.593896 7.095304 3.970981 5.093090 43 H 7.561441 8.276810 2.219177 8.915177 9.544865 44 H 5.474723 4.613428 7.991496 5.950033 5.147264 45 H 9.242328 9.483056 2.740983 10.614337 10.832012 46 H 7.264322 6.481475 2.664157 8.516889 7.845684 47 H 11.229208 11.091937 4.655977 12.595952 12.474309 48 H 9.686972 8.682653 4.627605 10.907021 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711885 8.830621 0.000000 24 C 7.844010 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229355 7.989402 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161432 27 C 7.959571 3.767477 9.665123 1.403399 7.748989 28 C 9.986191 4.413396 12.144654 2.424900 9.992336 29 C 9.112859 4.950852 10.887349 2.425464 8.710046 30 C 10.065823 5.213670 12.071545 2.799734 9.789901 31 C 11.299289 6.618849 13.330883 4.228608 10.873269 32 H 4.795748 4.234698 4.850844 5.688860 5.923269 33 H 3.249443 3.771209 6.102927 4.611367 3.889071 34 H 2.646912 4.481985 5.145507 5.960042 4.132204 35 H 6.301966 4.868510 5.727058 4.860586 6.450386 36 H 5.962362 5.803519 4.328060 6.373982 6.413520 37 H 6.875241 4.699522 5.950570 5.373741 7.496198 38 H 3.673775 5.579376 5.080084 5.528071 3.133725 39 H 4.563263 7.204541 3.375758 7.307361 4.117121 40 H 4.626092 8.524116 2.163803 9.959940 5.920993 41 H 5.528893 9.387548 2.146254 9.745196 5.216011 42 H 1.080780 6.910113 4.801631 8.229440 3.148697 43 H 7.575065 1.081149 9.802909 2.946121 8.440433 44 H 3.133947 8.478230 5.777504 8.570709 1.081153 45 H 9.127119 2.741350 11.320249 2.164144 9.570451 46 H 7.298243 4.026472 8.742691 2.147549 6.978012 47 H 10.871464 5.079609 13.145594 3.409910 10.937027 48 H 9.411592 5.892241 11.021969 3.410703 8.778543 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510304 8.385451 33 H 5.716855 4.881158 6.806505 6.119015 6.982088 34 H 7.005532 6.401288 8.222842 7.712981 8.537687 35 H 6.182635 4.658037 7.120295 5.838371 6.975632 36 H 7.659276 6.337896 8.712957 7.571465 8.677672 37 H 6.512123 5.578455 7.609187 6.822864 7.747780 38 H 6.868406 5.147579 7.712170 6.221533 7.433784 39 H 8.701831 6.876632 9.572257 7.940957 9.237191 40 H 11.144830 10.183105 12.369356 11.506583 12.538435 41 H 11.132191 9.361909 12.046645 10.424370 11.727796 42 H 9.263505 8.506312 10.389200 9.717906 10.598515 43 H 2.930090 4.310247 4.261864 5.311687 5.293933 44 H 9.745318 8.179804 10.467792 9.021950 10.139102 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295779 3.306841 0.000000 34 H 9.899864 2.580934 1.778833 0.000000 35 H 8.215288 3.061753 4.278843 4.722919 0.000000 36 H 9.952636 2.503039 4.740265 4.524237 1.775893 37 H 9.054272 2.485512 4.903849 4.855916 1.774415 38 H 8.597633 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299987 4.507261 4.624588 3.483933 40 H 13.887845 4.520672 6.126479 4.665780 6.465093 41 H 12.858143 5.798296 6.571792 6.165768 5.526656 42 H 11.880064 4.722936 3.644496 2.545669 6.708015 43 H 6.628310 5.173742 4.587992 5.247684 5.931136 44 H 11.127789 6.856600 4.778549 5.183768 7.046708 45 H 4.583595 6.844425 5.935906 7.032755 6.641468 46 H 4.599186 5.558217 4.377777 5.886578 3.815862 47 H 2.672599 8.958692 7.704850 9.070991 8.136029 48 H 2.673289 8.038519 6.602107 8.237526 6.064615 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115727 4.659054 2.402309 0.000000 40 H 4.978533 6.192725 6.007488 4.954014 0.000000 41 H 4.495356 6.265498 4.738739 2.502602 4.302423 42 H 6.196413 7.013966 4.498289 5.230507 4.220459 43 H 6.849893 5.676922 6.556543 8.259588 9.368176 44 H 7.089116 8.242354 3.652964 4.475307 6.711772 45 H 7.968169 6.712059 7.407122 9.221829 11.202933 46 H 5.510543 4.979342 4.222139 5.847605 9.407385 47 H 9.698078 8.517412 8.749444 10.635283 13.285135 48 H 7.819016 7.243629 6.302756 7.904247 11.831332 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430398 7.574255 0.000000 44 H 5.422334 4.165623 9.274279 0.000000 45 H 11.588948 9.326881 2.285497 10.236665 0.000000 46 H 8.331787 7.907974 4.774914 7.380456 4.298010 47 H 13.104224 11.229849 4.720160 11.421558 2.460728 48 H 10.349789 10.106334 6.331255 8.969546 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571725448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028758292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000853 -0.000001368 -0.000001093 2 9 0.000000570 -0.000000844 0.000000703 3 9 -0.000000637 0.000000903 0.000001928 4 8 -0.000000396 0.000000645 0.000000337 5 7 0.000000053 -0.000000280 0.000001840 6 7 0.000000063 -0.000000166 -0.000001032 7 7 -0.000000059 0.000000004 0.000001818 8 7 0.000000121 -0.000000511 0.000002984 9 7 -0.000000662 0.000000653 -0.000002418 10 6 -0.000000084 0.000000024 0.000000530 11 6 0.000000078 -0.000000095 -0.000000560 12 6 0.000000474 -0.000000537 0.000000881 13 6 -0.000000210 0.000000322 0.000000754 14 6 -0.000000370 0.000000448 -0.000001022 15 6 0.000000365 -0.000000531 -0.000000884 16 6 0.000000224 -0.000000163 0.000001008 17 6 -0.000000558 0.000000996 0.000001163 18 6 0.000000303 -0.000000625 -0.000001428 19 6 -0.000000016 0.000000025 0.000001316 20 6 -0.000000768 0.000001196 0.000001458 21 6 0.000000770 -0.000000584 0.000002586 22 6 0.000000838 -0.000001370 -0.000001403 23 6 -0.000000250 0.000000739 0.000001655 24 6 0.000000221 -0.000000367 -0.000001631 25 6 0.000000166 0.000000510 0.000003139 26 6 0.000000388 -0.000000789 -0.000002100 27 6 -0.000000351 0.000000326 -0.000001362 28 6 0.000000157 -0.000000576 -0.000002146 29 6 -0.000000565 0.000000602 -0.000001653 30 6 -0.000000293 0.000000165 -0.000002046 31 6 -0.000000073 0.000000591 -0.000002438 32 1 0.000000334 -0.000000537 -0.000000468 33 1 0.000000435 -0.000000598 0.000000700 34 1 0.000000681 -0.000001033 0.000000796 35 1 -0.000000617 0.000000853 -0.000001029 36 1 -0.000000508 0.000000719 -0.000000750 37 1 -0.000000268 0.000000291 -0.000001668 38 1 -0.000000373 0.000000701 0.000001022 39 1 -0.000000858 0.000001351 0.000001001 40 1 0.000000321 -0.000000359 0.000001459 41 1 -0.000001091 0.000001748 0.000001661 42 1 0.000000812 -0.000001034 0.000002312 43 1 0.000001121 -0.000001767 -0.000001701 44 1 -0.000000304 0.000000663 0.000003251 45 1 0.000000756 -0.000001328 -0.000002304 46 1 -0.000000461 0.000000657 -0.000001057 47 1 0.000000473 -0.000000836 -0.000002649 48 1 -0.000000808 0.000001165 -0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003251 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000045 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.23D-11 DEPred=-6.59D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.95448974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -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=-1.793148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645153 2.625603 2 9 0 -3.560377 -0.997012 1.758474 3 9 0 -6.956546 -0.901350 -1.468920 4 8 0 -0.770054 0.266310 -1.211799 5 7 0 -2.127401 1.985371 0.758416 6 7 0 1.553460 -1.072891 0.258506 7 7 0 -1.847143 2.694275 -0.356603 8 7 0 -3.715102 3.485913 0.629563 9 7 0 8.604789 0.948141 -1.738041 10 6 0 -1.495738 -0.219753 -0.106960 11 6 0 -0.874995 -1.587795 0.300831 12 6 0 -1.371141 0.792301 1.060024 13 6 0 -2.971510 -0.418705 -0.465823 14 6 0 -0.802835 -2.540078 -0.894112 15 6 0 0.486432 -1.413606 0.912340 16 6 0 -3.933700 -0.792072 0.472939 17 6 0 -3.419126 -0.218016 -1.772632 18 6 0 2.652038 -0.969283 1.079842 19 6 0 -5.274921 -0.960539 0.168027 20 6 0 -4.754770 -0.376503 -2.130772 21 6 0 -3.248251 2.459391 1.322231 22 6 0 2.407036 -1.242444 2.403199 23 6 0 -5.662755 -0.745290 -1.148024 24 6 0 3.938450 -0.572860 0.494681 25 6 0 -2.827828 3.582710 -0.387853 26 6 0 5.135992 -0.650170 1.222189 27 6 0 3.975487 -0.100801 -0.826424 28 6 0 6.337637 -0.258634 0.653755 29 6 0 5.171995 0.291918 -1.406214 30 6 0 6.360789 0.216257 -0.666387 31 6 0 7.597628 0.619507 -1.257404 32 1 0 -1.535691 -2.012695 1.063694 33 1 0 -0.318972 1.059876 1.182441 34 1 0 -1.749370 0.384436 1.996069 35 1 0 -0.130774 -2.138376 -1.653795 36 1 0 -1.793464 -2.675407 -1.336218 37 1 0 -0.427963 -3.516460 -0.576246 38 1 0 -0.979126 1.217299 -1.286394 39 1 0 -2.687005 0.064181 -2.521127 40 1 0 -5.989051 -1.246836 0.931406 41 1 0 -5.092943 -0.218782 -3.149151 42 1 0 -3.672736 2.036747 2.221825 43 1 0 3.089898 -1.218591 3.241061 44 1 0 -2.894402 4.325743 -1.170388 45 1 0 5.135254 -1.030860 2.238646 46 1 0 3.048557 -0.045040 -1.387198 47 1 0 7.260736 -0.322647 1.220830 48 1 0 5.194259 0.659093 -2.427327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550909 4.266662 6.300971 0.000000 5 N 4.998598 3.456608 6.051018 2.946067 0.000000 6 N 2.562269 5.329821 8.685254 3.058427 4.811613 7 N 5.874092 4.586319 6.346005 2.790429 1.350688 8 N 7.092978 4.625472 5.844542 4.736008 2.188384 9 N 9.346483 12.806268 15.673168 9.414324 11.067432 10 C 3.817435 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395155 3.813845 12 C 3.594517 2.912427 6.360878 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423249 2.826811 14 C 3.952454 4.125688 6.394060 2.824502 4.996500 15 C 1.749860 4.155257 7.831394 2.985438 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230565 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249434 9.941112 4.299887 5.628174 19 C 6.549092 2.338913 2.347543 4.868563 4.351302 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881060 3.497778 5.730319 4.168018 1.341225 22 C 1.713114 6.007156 10.138359 5.043654 5.803897 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616396 11.075405 5.078021 6.588525 25 C 7.018644 5.110499 6.190462 3.988964 2.087109 26 C 4.704941 8.719790 12.390910 6.453341 7.740675 27 C 4.966000 8.017116 10.980120 4.775295 6.641467 28 C 6.079131 9.986806 13.477913 7.367165 8.758047 29 C 6.285007 9.377148 12.187261 5.945283 7.799653 30 C 6.760637 10.285014 13.388223 7.151846 8.786877 31 C 8.185518 11.670893 14.634950 8.375257 10.025234 32 H 2.798281 2.369322 6.085630 3.310277 4.053128 33 H 3.249198 3.881921 7.411714 2.562344 2.075272 34 H 3.285829 2.290109 6.385458 3.356103 2.058563 35 H 4.398225 4.970761 6.939423 2.527163 5.177892 36 H 4.823021 3.939049 5.460981 3.117137 5.120728 37 H 3.893251 4.648715 7.089292 3.851013 5.910969 38 H 5.148879 4.564783 6.344410 0.976553 2.467735 39 H 6.424233 4.494874 4.502041 2.330214 3.841813 40 H 6.966785 2.577772 2.610933 5.841307 5.038791 41 H 8.342803 5.199921 2.600402 4.761934 5.377900 42 H 5.774135 3.070995 5.747819 4.832162 2.128912 43 H 2.450280 6.817135 11.100253 6.077180 6.606748 44 H 7.961957 6.111749 6.626661 4.581874 3.128245 45 H 4.438191 8.708945 12.648101 6.961385 8.002180 46 H 4.890283 7.381024 10.042014 3.835296 5.959595 47 H 6.784024 10.855429 14.481049 8.411786 9.678735 48 H 7.108606 9.844149 12.288027 6.099575 8.094114 6 7 8 9 10 6 N 0.000000 7 N 5.112142 0.000000 8 N 6.976971 2.255768 0.000000 9 N 7.602105 10.686451 12.799436 0.000000 10 C 3.187322 2.945737 4.381781 10.297818 0.000000 11 C 2.482803 4.439979 5.823812 10.022688 1.556649 12 C 3.560149 2.418867 3.596525 10.362076 1.549720 13 C 4.629035 3.311612 4.122965 11.725933 1.531752 14 C 3.005544 5.364509 6.864070 10.068926 2.546298 15 C 1.296971 4.891879 6.460506 8.860591 2.528489 16 C 5.498524 4.146864 4.286428 12.850311 2.570504 17 C 5.439021 3.599682 4.424618 12.080382 2.544383 18 C 1.375573 5.977262 7.784086 6.859462 4.378852 19 C 6.829905 5.038112 4.734659 14.139396 3.860908 20 C 6.781400 4.586028 4.859899 13.430813 3.839489 21 C 6.055159 2.199263 1.323437 12.334654 3.505952 22 C 2.314530 6.419681 7.936228 7.769214 4.751678 23 C 7.359308 5.197678 4.985604 14.379800 4.327128 24 C 2.448262 6.698653 8.664219 5.391958 5.478783 25 C 6.425581 1.323645 1.353425 11.809686 4.038823 26 C 3.733887 7.902029 9.787760 4.832195 6.777296 27 C 2.826348 6.475817 8.609854 4.833400 5.519609 28 C 4.869043 8.759630 10.727524 3.509554 7.870322 29 C 4.210438 7.492749 9.660563 3.510672 6.812381 30 C 5.062385 8.579433 10.672100 2.592225 7.888478 31 C 6.457102 9.711838 11.821793 1.163351 9.204194 32 H 3.327824 4.926441 5.930683 10.929117 2.141651 33 H 2.984687 2.715736 4.210109 9.390166 2.164436 34 H 4.006447 3.298482 3.917984 11.021340 2.202749 35 H 2.762028 5.289910 7.049380 9.265190 2.817258 36 H 4.038948 5.458572 6.746766 11.018857 2.762237 37 H 3.254824 6.374602 7.828952 10.142635 3.496949 38 H 3.747756 1.949211 4.037706 9.598326 1.929526 39 H 5.196233 3.508266 4.763621 11.353380 2.707016 40 H 7.574465 5.860608 5.259359 14.997467 4.724718 41 H 7.517733 5.178750 5.468263 13.819580 4.711137 42 H 6.390430 3.226984 2.153410 12.946166 3.905682 43 H 3.358199 7.254522 8.675270 7.739522 5.764979 44 H 7.139360 2.102542 2.149113 11.998409 4.873261 45 H 4.092917 8.328614 10.065743 5.636325 7.080242 46 H 2.449517 5.703845 7.891897 5.655193 4.724421 47 H 5.836260 9.723352 11.632874 3.489455 8.857170 48 H 4.844469 7.616508 9.834236 3.491472 7.135302 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063790 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165198 3.069465 1.395166 3.837535 4.485192 17 C 3.556423 3.638534 1.395847 3.606764 4.887933 18 C 3.664611 4.391986 5.858030 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860313 5.826875 20 C 4.736305 4.795439 2.440053 4.672064 6.148684 21 C 4.801595 2.524179 3.399581 5.990569 5.395922 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186960 6.519528 24 C 4.923101 5.511355 6.978100 5.317751 3.577390 25 C 5.569736 3.464775 4.004753 6.468805 6.134982 26 C 6.153048 6.667068 8.284597 6.581804 4.721996 27 C 5.197021 5.739577 6.963610 5.365353 4.113424 28 C 7.342566 7.790685 9.377595 7.654229 5.969708 29 C 6.558460 7.010373 8.228365 6.631821 5.499000 30 C 7.519752 7.943240 9.356025 7.678981 6.297372 31 C 8.893009 9.264942 10.649468 8.982358 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184001 2.615291 34 H 2.743730 1.088849 2.863489 4.219225 3.066959 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690369 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781910 3.728800 39 H 3.738430 3.884109 2.130352 3.602699 4.903392 40 H 5.164053 5.049724 3.426894 5.648170 6.477658 41 H 5.618511 5.708875 3.426470 5.373885 7.003766 42 H 4.965368 2.862825 3.707346 6.236403 5.560429 43 H 4.949913 5.357376 7.149928 5.830896 3.498429 44 H 6.419690 4.447502 4.797097 7.182651 6.979106 45 H 6.339431 6.859026 8.567876 6.881338 4.849446 46 H 4.541343 5.120914 6.101620 4.615363 3.704771 47 H 8.284752 8.705071 10.370771 8.626191 6.868519 48 H 7.023332 7.435310 8.466931 6.967825 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429744 4.095837 6.828468 4.139505 4.715413 22 C 6.643318 7.240938 1.373287 8.005494 8.520459 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875232 7.707175 1.467794 9.227308 9.083152 25 C 4.593760 4.088126 7.273493 5.190220 4.735635 26 C 9.101694 9.074456 2.508410 10.468749 10.447221 27 C 8.044964 7.455827 2.477827 9.343348 8.831463 28 C 10.286769 10.054025 3.777593 11.643887 11.437175 29 C 9.360552 8.614037 3.757829 10.638841 9.975592 30 C 10.406310 9.851858 4.267277 11.724797 11.227263 31 C 11.745560 11.060550 5.696124 13.047258 12.423227 32 H 2.754880 3.848759 4.315790 3.986364 4.821225 33 H 4.123028 4.469499 3.599295 5.447251 5.719866 34 H 2.911253 4.165830 4.695149 4.192876 5.161616 35 H 4.560459 3.809877 4.072296 5.582884 4.971222 36 H 3.376480 2.978590 5.339540 4.162220 3.832181 37 H 4.562157 4.610653 4.326332 5.529889 5.567508 38 H 3.982754 2.872308 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336003 4.593906 7.095288 3.970996 5.093101 43 H 7.561438 8.276815 2.219176 8.915175 9.544869 44 H 5.474732 4.613435 7.991485 5.950043 5.147273 45 H 9.242330 9.483063 2.740981 10.614338 10.832016 46 H 7.264302 6.481466 2.664158 8.516875 7.845680 47 H 11.229208 11.091944 4.655976 12.595953 12.474315 48 H 9.686953 8.682646 4.627605 10.907007 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711896 8.830621 0.000000 24 C 7.843983 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229365 7.989378 0.000000 26 C 8.942869 3.031959 11.056215 1.403335 9.161437 27 C 7.959503 3.767474 9.665118 1.403399 7.748916 28 C 9.986179 4.413396 12.144655 2.424900 9.992328 29 C 9.112787 4.950848 10.887344 2.425463 8.709967 30 C 10.065778 5.213668 12.071543 2.799734 9.789855 31 C 11.299238 6.618847 13.330882 4.228608 10.873216 32 H 4.795754 4.234696 4.850842 5.688860 5.923273 33 H 3.249439 3.771214 6.102926 4.611344 3.889070 34 H 2.646911 4.481986 5.145501 5.960024 4.132204 35 H 6.301972 4.868508 5.727068 4.860594 6.450390 36 H 5.962374 5.803518 4.328069 6.373989 6.413527 37 H 6.875247 4.699517 5.950576 5.373754 7.496203 38 H 3.673777 5.579384 5.080087 5.528061 3.133727 39 H 4.563269 7.204548 3.375758 7.307365 4.117127 40 H 4.626104 8.524110 2.163803 9.959932 5.921004 41 H 5.528901 9.387553 2.146254 9.745201 5.216019 42 H 1.080780 6.910110 4.801644 8.229413 3.148696 43 H 7.575064 1.081149 9.802909 2.946118 8.440438 44 H 3.133947 8.478235 5.777513 8.570685 1.081153 45 H 9.127147 2.741354 11.320251 2.164143 9.570486 46 H 7.298148 4.026467 8.742684 2.147550 6.977905 47 H 10.871469 5.079610 13.145597 3.409910 10.937038 48 H 9.411494 5.892236 11.021963 3.410703 8.778432 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131963 8.076761 7.510308 8.385452 33 H 5.716859 4.881096 6.806499 6.118955 6.982053 34 H 7.005534 6.401243 8.222836 7.712935 8.537659 35 H 6.182626 4.658072 7.120291 5.838406 6.975648 36 H 7.659268 6.337924 8.712954 7.571494 8.677686 37 H 6.512111 5.578503 7.609184 6.822912 7.747804 38 H 6.868413 5.147539 7.712170 6.221493 7.433764 39 H 8.701839 6.876630 9.572265 7.940956 9.237195 40 H 11.144825 10.183093 12.369351 11.506570 12.538426 41 H 11.132197 9.361913 12.046652 10.424375 11.727803 42 H 9.263503 8.506248 10.389186 9.717837 10.598470 43 H 2.930093 4.310238 4.261863 5.311678 5.293927 44 H 9.745325 8.179730 10.467786 9.021868 10.139055 45 H 1.085408 3.406570 2.133995 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295742 3.306842 0.000000 34 H 9.899834 2.580934 1.778833 0.000000 35 H 8.215306 3.061753 4.278840 4.722916 0.000000 36 H 9.952652 2.503040 4.740264 4.524237 1.775893 37 H 9.054299 2.485512 4.903847 4.855915 1.774415 38 H 8.597611 4.033056 2.560416 3.472966 3.480695 39 H 10.376853 4.299986 4.507261 4.624584 3.483941 40 H 13.887835 4.520670 6.126477 4.665774 6.465100 41 H 12.858151 5.798295 6.571792 6.165763 5.526668 42 H 11.880013 4.722946 3.644493 2.545670 6.708023 43 H 6.628304 5.173742 4.587999 5.247687 5.931133 44 H 11.127734 6.856604 4.778548 5.183767 7.046712 45 H 4.583597 6.844415 5.935936 7.032777 6.641441 46 H 4.599187 5.558225 4.377686 5.886514 3.815924 47 H 2.672600 8.958688 7.704858 9.070997 8.136016 48 H 2.673289 8.038526 6.602028 8.237466 6.064665 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115729 4.659058 2.402311 0.000000 40 H 4.978542 6.192730 6.007490 4.954014 0.000000 41 H 4.495364 6.265505 4.738743 2.502602 4.302423 42 H 6.196429 7.013976 4.498292 5.230514 4.220475 43 H 6.849892 5.676917 6.556551 8.259596 9.368170 44 H 7.089123 8.242359 3.652966 4.475312 6.711782 45 H 7.968144 6.712020 7.407143 9.221838 11.202932 46 H 5.510589 4.979417 4.222072 5.847598 9.407369 47 H 9.698067 8.517396 8.749453 10.635292 13.285133 48 H 7.819058 7.243696 6.302698 7.904242 11.831317 41 42 43 44 45 41 H 0.000000 42 H 5.995981 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422342 4.165623 9.274285 0.000000 45 H 11.588953 9.326906 2.285511 10.236702 0.000000 46 H 8.331788 7.907886 4.774904 7.380346 4.298010 47 H 13.104233 11.229851 4.720163 11.421571 2.460730 48 H 10.349793 10.106243 6.331244 8.969429 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573902363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030935532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000939 -0.000001467 -0.000001072 2 9 0.000000639 -0.000000857 0.000000827 3 9 -0.000000341 0.000000938 0.000002003 4 8 -0.000000395 0.000000625 0.000000588 5 7 0.000000593 -0.000000491 0.000001866 6 7 0.000000067 -0.000000223 -0.000001147 7 7 0.000000055 0.000000564 0.000002399 8 7 0.000000631 0.000000058 0.000003491 9 7 -0.000000501 0.000000716 -0.000002478 10 6 0.000000008 0.000000158 0.000000235 11 6 0.000000038 -0.000000251 -0.000000454 12 6 0.000000298 -0.000000573 0.000000969 13 6 -0.000000126 0.000000257 0.000000973 14 6 -0.000000335 0.000000535 -0.000001030 15 6 0.000000234 -0.000000432 -0.000000902 16 6 0.000000067 -0.000000146 0.000000789 17 6 -0.000000631 0.000000971 0.000001056 18 6 0.000000417 -0.000000670 -0.000001388 19 6 0.000000167 0.000000015 0.000001428 20 6 -0.000000646 0.000001242 0.000001456 21 6 0.000000140 -0.000000651 0.000002124 22 6 0.000000762 -0.000001256 -0.000001478 23 6 -0.000000687 0.000000665 0.000001543 24 6 0.000000150 -0.000000359 -0.000001621 25 6 -0.000000397 -0.000000118 0.000002374 26 6 0.000000414 -0.000000759 -0.000002061 27 6 -0.000000198 0.000000304 -0.000001448 28 6 0.000000319 -0.000000436 -0.000002436 29 6 -0.000000400 0.000000600 -0.000001604 30 6 -0.000000193 0.000000192 -0.000002053 31 6 -0.000000645 0.000000359 -0.000002165 32 1 0.000000325 -0.000000530 -0.000000519 33 1 0.000000471 -0.000000663 0.000000666 34 1 0.000000766 -0.000000970 0.000000872 35 1 -0.000000614 0.000000839 -0.000001056 36 1 -0.000000512 0.000000733 -0.000000745 37 1 -0.000000274 0.000000297 -0.000001648 38 1 -0.000000460 0.000000635 0.000000958 39 1 -0.000000876 0.000001381 0.000000955 40 1 0.000000271 -0.000000356 0.000001415 41 1 -0.000001081 0.000001747 0.000001671 42 1 0.000000882 -0.000001149 0.000002373 43 1 0.000001069 -0.000001794 -0.000001652 44 1 -0.000000273 0.000000677 0.000003313 45 1 0.000000774 -0.000001268 -0.000002286 46 1 -0.000000490 0.000000620 -0.000001044 47 1 0.000000390 -0.000000808 -0.000002660 48 1 -0.000000809 0.000001100 -0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000056 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.55D-13 DEPred=-1.79D-11 R= 2.54D-02 Trust test= 2.54D-02 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.66598487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 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-0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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 0.000043 0.000004 NO Predicted change in Energy=-2.556868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645131 2.625602 2 9 0 -3.560384 -0.997023 1.758465 3 9 0 -6.956535 -0.901358 -1.468948 4 8 0 -0.770051 0.266340 -1.211780 5 7 0 -2.127420 1.985371 0.758448 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847161 2.694292 -0.356561 8 7 0 -3.715143 3.485891 0.629595 9 7 0 8.604806 0.948081 -1.738065 10 6 0 -1.495739 -0.219739 -0.106951 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371152 0.792304 1.060045 13 6 0 -2.971507 -0.418695 -0.465823 14 6 0 -0.802826 -2.540053 -0.894126 15 6 0 0.486436 -1.413594 0.912337 16 6 0 -3.933701 -0.792076 0.472929 17 6 0 -3.419117 -0.217999 -1.772634 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274919 -0.960550 0.168008 20 6 0 -4.754758 -0.376490 -2.130783 21 6 0 -3.248285 2.459366 1.322254 22 6 0 2.407036 -1.242424 2.403199 23 6 0 -5.662747 -0.745292 -1.148043 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827863 3.582709 -0.387814 26 6 0 5.135990 -0.650111 1.222206 27 6 0 3.975507 -0.100875 -0.826454 28 6 0 6.337637 -0.258590 0.653766 29 6 0 5.172016 0.291829 -1.406249 30 6 0 6.360801 0.216227 -0.666401 31 6 0 7.597643 0.619460 -1.257424 32 1 0 -1.535685 -2.012693 1.063685 33 1 0 -0.318985 1.059885 1.182465 34 1 0 -1.749378 0.384427 1.996086 35 1 0 -0.130767 -2.138341 -1.653805 36 1 0 -1.793454 -2.675382 -1.336233 37 1 0 -0.427950 -3.516437 -0.576270 38 1 0 -0.979133 1.217328 -1.286369 39 1 0 -2.686994 0.064210 -2.521123 40 1 0 -5.989052 -1.246856 0.931380 41 1 0 -5.092926 -0.218763 -3.149163 42 1 0 -3.672772 2.036705 2.221840 43 1 0 3.089897 -1.218572 3.241062 44 1 0 -2.894439 4.325750 -1.170341 45 1 0 5.135245 -1.030738 2.238686 46 1 0 3.048583 -0.045159 -1.387243 47 1 0 7.260729 -0.322555 1.220859 48 1 0 5.194290 0.658947 -2.427383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550895 4.266661 6.300971 0.000000 5 N 4.998581 3.456601 6.051020 2.946067 0.000000 6 N 2.562269 5.329832 8.685253 3.058430 4.811632 7 N 5.874074 4.586314 6.346007 2.790433 1.350688 8 N 7.092963 4.625453 5.844523 4.736003 2.188384 9 N 9.346485 12.806288 15.673168 9.414335 11.067486 10 C 3.817425 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594501 2.912425 6.360881 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952461 4.125688 6.394050 2.824504 4.996500 15 C 1.749860 4.155264 7.831393 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737267 3.325414 17 C 6.230559 3.618770 3.615595 2.750762 3.595788 18 C 2.537307 6.249444 9.941112 4.299883 5.628187 19 C 6.549094 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563874 21 C 5.881046 3.497758 5.730304 4.168013 1.341226 22 C 1.713114 6.007163 10.138359 5.043642 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616410 11.075405 5.078022 6.588551 25 C 7.018628 5.110484 6.190447 3.988961 2.087109 26 C 4.704941 8.719796 12.390908 6.453332 7.740670 27 C 4.966002 8.017140 10.980123 4.775316 6.641540 28 C 6.079132 9.986815 13.477911 7.367160 8.758054 29 C 6.285010 9.377173 12.187263 5.945303 7.799729 30 C 6.760638 10.285031 13.388223 7.151853 8.786920 31 C 8.185520 11.670911 14.634949 8.375267 10.025284 32 H 2.798284 2.369327 6.085631 3.310276 4.053127 33 H 3.249180 3.881921 7.411715 2.562339 2.075271 34 H 3.285813 2.290112 6.385467 3.356103 2.058564 35 H 4.398231 4.970761 6.939410 2.527165 5.177894 36 H 4.823027 3.939046 5.460968 3.117141 5.120726 37 H 3.893265 4.648717 7.089283 3.851014 5.910969 38 H 5.148865 4.564780 6.344406 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330216 3.841818 40 H 6.966791 2.577773 2.610932 5.841307 5.038789 41 H 8.342798 5.199921 2.600403 4.761935 5.377904 42 H 5.774121 3.070970 5.747802 4.832155 2.128911 43 H 2.450278 6.817141 11.100253 6.077167 6.606740 44 H 7.961941 6.111734 6.626646 4.581872 3.128245 45 H 4.438191 8.708944 12.648099 6.961368 8.002145 46 H 4.890285 7.381055 10.042019 3.835334 5.959702 47 H 6.784024 10.855433 14.481045 8.411776 9.678724 48 H 7.108609 9.844179 12.288030 6.099606 8.094217 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686507 12.799509 0.000000 10 C 3.187330 2.945739 4.381774 10.297832 0.000000 11 C 2.482803 4.439982 5.823806 10.022686 1.556649 12 C 3.560167 2.418867 3.596525 10.362115 1.549720 13 C 4.629039 3.311613 4.122951 11.725942 1.531752 14 C 3.005536 5.364512 6.864059 10.068906 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286409 12.850323 2.570504 17 C 5.439019 3.599687 4.424606 12.080383 2.544383 18 C 1.375573 5.977274 7.784104 6.859462 4.378855 19 C 6.829909 5.038112 4.734638 14.139405 3.860907 20 C 6.781397 4.586032 4.859884 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334720 3.505944 22 C 2.314529 6.419673 7.936228 7.769217 4.751673 23 C 7.359308 5.197680 4.985586 14.379802 4.327128 24 C 2.448262 6.698678 8.664252 5.391958 5.478790 25 C 6.425600 1.323645 1.353426 11.809757 4.038817 26 C 3.733891 7.902021 9.787760 4.832195 6.777294 27 C 2.826343 6.475895 8.609940 4.833400 5.519632 28 C 4.869046 8.759634 10.727540 3.509554 7.870323 29 C 4.210434 7.492831 9.660656 3.510672 6.812403 30 C 5.062384 8.579479 10.672158 2.592225 7.888490 31 C 6.457100 9.711890 11.821861 1.163351 9.204208 32 H 3.327824 4.926442 5.930674 10.929115 2.141651 33 H 2.984710 2.715733 4.210113 9.390210 2.164435 34 H 4.006462 3.298482 3.917985 11.021375 2.202751 35 H 2.762020 5.289914 7.049372 9.265168 2.817258 36 H 4.038942 5.458575 6.746751 11.018837 2.762237 37 H 3.254811 6.374605 7.828942 10.142602 3.496949 38 H 3.747768 1.949215 4.037703 9.598355 1.929525 39 H 5.196230 3.508273 4.763613 11.353377 2.707017 40 H 7.574471 5.860606 5.259337 14.997479 4.724718 41 H 7.517728 5.178755 5.468250 13.819573 4.711136 42 H 6.390447 3.226984 2.153410 12.946230 3.905672 43 H 3.358200 7.254511 8.675269 7.739530 5.764973 44 H 7.139379 2.102542 2.149113 11.998484 4.873256 45 H 4.092926 8.328574 10.065707 5.636323 7.080231 46 H 2.449506 5.703964 7.892017 5.655194 4.724457 47 H 5.836264 9.723337 11.632868 3.489454 8.857166 48 H 4.844463 7.616624 9.834364 3.491473 7.135333 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853118 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.391998 5.858031 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736302 4.795442 2.440053 4.672054 6.148681 21 C 4.801588 2.524179 3.399568 5.990559 5.395924 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072635 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511376 6.978104 5.317743 3.577391 25 C 5.569732 3.464774 4.004741 6.468797 6.134983 26 C 6.153052 6.667064 8.284595 6.581815 4.721999 27 C 5.197016 5.739634 6.963624 5.365318 4.113422 28 C 7.342569 7.790691 9.377595 7.654232 5.969711 29 C 6.558455 7.010430 8.228379 6.631785 5.498997 30 C 7.519751 7.943272 9.356032 7.678965 6.297372 31 C 8.893007 9.264978 10.649476 8.982338 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863495 4.219226 3.066962 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705442 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602693 4.903388 40 H 5.164054 5.049726 3.426894 5.648165 6.477662 41 H 5.618507 5.708878 3.426470 5.373875 7.003762 42 H 4.965358 2.862823 3.707330 6.236389 5.560430 43 H 4.949912 5.357369 7.149925 5.830899 3.498429 44 H 6.419687 4.447501 4.797087 7.182645 6.979107 45 H 6.339441 6.858999 8.567870 6.881368 4.849454 46 H 4.541332 5.120998 6.101642 4.615303 3.704765 47 H 8.284757 8.705064 10.370767 8.626204 6.868523 48 H 7.023324 7.435385 8.466951 6.967774 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429726 4.095827 6.828485 4.139487 4.715401 22 C 6.643320 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227314 9.083149 25 C 4.593745 4.088115 7.273508 5.190204 4.735623 26 C 9.101696 9.074450 2.508411 10.468751 10.447215 27 C 8.044981 7.455832 2.477827 9.343360 8.831464 28 C 10.286773 10.054020 3.777594 11.643890 11.437170 29 C 9.360569 8.614042 3.757830 10.638853 9.975593 30 C 10.406321 9.851858 4.267277 11.724804 11.227261 31 C 11.745572 11.060551 5.696124 13.047266 12.423224 32 H 2.754883 3.848759 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599309 5.447253 5.719866 34 H 2.911260 4.165837 4.695159 4.192884 5.161623 35 H 4.560454 3.809866 4.072292 5.582875 4.971209 36 H 3.376473 2.978583 5.339538 4.162210 3.832171 37 H 4.562154 4.610646 4.326326 5.529884 5.567499 38 H 3.982750 2.872305 4.854443 5.031117 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335981 4.593893 7.095306 3.970974 5.093087 43 H 7.561441 8.276808 2.219177 8.915177 9.544864 44 H 5.474718 4.613426 7.991499 5.950027 5.147261 45 H 9.242328 9.483055 2.740984 10.614337 10.832011 46 H 7.264325 6.481477 2.664157 8.516892 7.845685 47 H 11.229208 11.091936 4.655977 12.595953 12.474308 48 H 9.686975 8.682655 4.627605 10.907023 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711881 8.830621 0.000000 24 C 7.844014 2.536932 9.742248 0.000000 25 C 2.088776 7.646949 5.229351 7.989408 0.000000 26 C 8.942870 3.031958 11.056214 1.403336 9.161434 27 C 7.959582 3.767478 9.665124 1.403399 7.749002 28 C 9.986194 4.413396 12.144654 2.424900 9.992340 29 C 9.112871 4.950853 10.887350 2.425464 8.710061 30 C 10.065832 5.213671 12.071545 2.799734 9.789911 31 C 11.299299 6.618850 13.330884 4.228608 10.873281 32 H 4.795745 4.234698 4.850844 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611370 3.889072 34 H 2.646912 4.481982 5.145510 5.960042 4.132204 35 H 6.301964 4.868510 5.727057 4.860585 6.450385 36 H 5.962359 5.803520 4.328058 6.373981 6.413517 37 H 6.875238 4.699523 5.950568 5.373740 7.496196 38 H 3.673775 5.579376 5.080083 5.528074 3.133724 39 H 4.563262 7.204539 3.375758 7.307361 4.117121 40 H 4.626085 8.524117 2.163803 9.959941 5.920987 41 H 5.528891 9.387547 2.146254 9.745195 5.216009 42 H 1.080780 6.910112 4.801627 8.229444 3.148697 43 H 7.575064 1.081149 9.802908 2.946122 8.440433 44 H 3.133947 8.478231 5.777499 8.570715 1.081153 45 H 9.127116 2.741349 11.320249 2.164144 9.570448 46 H 7.298258 4.026472 8.742693 2.147549 6.978029 47 H 10.871465 5.079609 13.145594 3.409910 10.937029 48 H 9.411607 5.892242 11.021971 3.410703 8.778562 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131958 8.076764 7.510303 8.385451 33 H 5.716854 4.881166 6.806506 6.119023 6.982092 34 H 7.005530 6.401293 8.222840 7.712986 8.537689 35 H 6.182637 4.658031 7.120295 5.838366 6.975630 36 H 7.659278 6.337891 8.712958 7.571461 8.677670 37 H 6.512125 5.578448 7.609187 6.822857 7.747777 38 H 6.868407 5.147586 7.712172 6.221540 7.433788 39 H 8.701830 6.876633 9.572257 7.940957 9.237191 40 H 11.144830 10.183107 12.369357 11.506585 12.538436 41 H 11.132190 9.361909 12.046644 10.424370 11.727795 42 H 9.263506 8.506322 10.389202 9.717916 10.598522 43 H 2.930090 4.310248 4.261864 5.311689 5.293934 44 H 9.745320 8.179818 10.467797 9.021966 10.139113 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295784 3.306842 0.000000 34 H 9.899867 2.580935 1.778832 0.000000 35 H 8.215285 3.061753 4.278843 4.722919 0.000000 36 H 9.952633 2.503039 4.740265 4.524237 1.775893 37 H 9.054268 2.485512 4.903849 4.855916 1.774415 38 H 8.597638 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299987 4.507261 4.624591 3.483930 40 H 13.887846 4.520673 6.126480 4.665782 6.465093 41 H 12.858143 5.798295 6.571792 6.165771 5.526653 42 H 11.880072 4.722932 3.644498 2.545669 6.708012 43 H 6.628311 5.173742 4.587991 5.247680 5.931136 44 H 11.127801 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844426 5.935902 7.032750 6.641472 46 H 4.599187 5.558215 4.377789 5.886586 3.815853 47 H 2.672599 8.958693 7.704848 9.070989 8.136030 48 H 2.673289 8.038518 6.602117 8.237533 6.064608 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115725 4.659052 2.402309 0.000000 40 H 4.978533 6.192726 6.007486 4.954014 0.000000 41 H 4.495353 6.265495 4.738739 2.502601 4.302423 42 H 6.196409 7.013962 4.498288 5.230505 4.220452 43 H 6.849894 5.676923 6.556542 8.259587 9.368177 44 H 7.089114 8.242353 3.652964 4.475306 6.711766 45 H 7.968172 6.712065 7.407120 9.221828 11.202934 46 H 5.510536 4.979331 4.222150 5.847606 9.407387 47 H 9.698080 8.517414 8.749444 10.635282 13.285136 48 H 7.819010 7.243620 6.302766 7.904248 11.831335 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422332 4.165623 9.274279 0.000000 45 H 11.588947 9.326878 2.285495 10.236662 0.000000 46 H 8.331787 7.907986 4.774915 7.380474 4.298010 47 H 13.104223 11.229850 4.720160 11.421560 2.460728 48 H 10.349789 10.106348 6.331257 8.969567 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486305 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572109197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029141859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2875 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000775 -0.000001321 -0.000001166 2 9 0.000000560 -0.000000841 0.000000641 3 9 -0.000000661 0.000000895 0.000001928 4 8 -0.000000410 0.000000684 0.000000246 5 7 0.000000235 -0.000000135 0.000001381 6 7 0.000000102 -0.000000134 -0.000000923 7 7 -0.000000427 -0.000000217 0.000001903 8 7 -0.000000270 -0.000000361 0.000002604 9 7 -0.000000536 0.000000699 -0.000002480 10 6 -0.000000019 0.000000025 0.000000708 11 6 0.000000184 -0.000000034 -0.000000530 12 6 0.000000465 -0.000000413 0.000000880 13 6 -0.000000089 0.000000353 0.000000654 14 6 -0.000000378 0.000000384 -0.000000999 15 6 0.000000292 -0.000000606 -0.000000842 16 6 0.000000213 -0.000000237 0.000001331 17 6 -0.000000686 0.000001018 0.000000989 18 6 0.000000406 -0.000000588 -0.000001384 19 6 -0.000000186 0.000000032 0.000001168 20 6 -0.000000892 0.000001148 0.000001550 21 6 0.000001092 -0.000000784 0.000002885 22 6 0.000000891 -0.000001390 -0.000001538 23 6 -0.000000034 0.000000804 0.000001589 24 6 0.000000131 -0.000000377 -0.000001674 25 6 0.000000673 0.000000524 0.000003377 26 6 0.000000404 -0.000000780 -0.000002173 27 6 -0.000000325 0.000000340 -0.000001304 28 6 0.000000151 -0.000000556 -0.000002243 29 6 -0.000000498 0.000000590 -0.000001570 30 6 -0.000000124 0.000000208 -0.000002112 31 6 -0.000000473 0.000000469 -0.000002252 32 1 0.000000317 -0.000000532 -0.000000465 33 1 0.000000372 -0.000000604 0.000000703 34 1 0.000000645 -0.000001080 0.000000794 35 1 -0.000000601 0.000000872 -0.000001048 36 1 -0.000000538 0.000000711 -0.000000770 37 1 -0.000000271 0.000000296 -0.000001682 38 1 -0.000000349 0.000000713 0.000001040 39 1 -0.000000833 0.000001344 0.000001026 40 1 0.000000350 -0.000000361 0.000001491 41 1 -0.000001062 0.000001745 0.000001703 42 1 0.000000691 -0.000001050 0.000002448 43 1 0.000001141 -0.000001761 -0.000001705 44 1 -0.000000354 0.000000672 0.000003258 45 1 0.000000752 -0.000001349 -0.000002278 46 1 -0.000000433 0.000000666 -0.000001066 47 1 0.000000434 -0.000000845 -0.000002652 48 1 -0.000000828 0.000001163 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001122 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 0.000000078 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.64D-11 DEPred=-2.56D-11 R=-6.40D-01 Trust test=-6.40D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.18074919D-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: 0.42026 0.57974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 -0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 -0.00000 0.00000 -0.00000 2.55760 R15 2.19841 0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 -0.00000 0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 -0.00000 0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 -0.00000 0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 -0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 0.00000 1.92553 A19 1.90829 0.00000 -0.00000 0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 0.00000 1.91780 A22 1.90216 0.00000 -0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 -0.00000 0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 -0.00000 0.00000 1.89837 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12132 0.00000 -0.00000 0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 0.00000 2.08187 A40 2.04575 0.00000 -0.00000 0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 -0.00000 0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 -0.00000 0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 -0.00000 -0.00000 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2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 0.00000 2.10199 A77 2.09156 0.00000 -0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 -0.00000 0.00000 2.08949 A79 2.10249 -0.00000 -0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 -0.00000 0.00000 2.09318 A83 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D1 0.00520 -0.00000 -0.00000 0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 -0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00452 D4 3.12568 0.00000 -0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 -0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.178454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645145 2.625603 2 9 0 -3.560380 -0.997017 1.758470 3 9 0 -6.956541 -0.901353 -1.468932 4 8 0 -0.770053 0.266323 -1.211790 5 7 0 -2.127409 1.985371 0.758429 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847149 2.694282 -0.356585 8 7 0 -3.715118 3.485904 0.629576 9 7 0 8.604795 0.948117 -1.738051 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874993 -1.587790 0.300830 12 6 0 -1.371145 0.792302 1.060033 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802832 -2.540068 -0.894117 15 6 0 0.486434 -1.413602 0.912339 16 6 0 -3.933701 -0.792074 0.472935 17 6 0 -3.419122 -0.218009 -1.772633 18 6 0 2.652040 -0.969280 1.079841 19 6 0 -5.274921 -0.960544 0.168019 20 6 0 -4.754765 -0.376497 -2.130777 21 6 0 -3.248265 2.459381 1.322240 22 6 0 2.407036 -1.242437 2.403199 23 6 0 -5.662752 -0.745291 -1.148032 24 6 0 3.938453 -0.572861 0.494679 25 6 0 -2.827841 3.582710 -0.387837 26 6 0 5.135991 -0.650146 1.222196 27 6 0 3.975495 -0.100832 -0.826437 28 6 0 6.337637 -0.258615 0.653759 29 6 0 5.172003 0.291881 -1.406229 30 6 0 6.360794 0.216245 -0.666393 31 6 0 7.597634 0.619488 -1.257412 32 1 0 -1.535689 -2.012695 1.063690 33 1 0 -0.318978 1.059880 1.182452 34 1 0 -1.749374 0.384433 1.996076 35 1 0 -0.130771 -2.138361 -1.653799 36 1 0 -1.793460 -2.675396 -1.336224 37 1 0 -0.427958 -3.516450 -0.576256 38 1 0 -0.979129 1.217311 -1.286383 39 1 0 -2.687001 0.064194 -2.521125 40 1 0 -5.989051 -1.246845 0.931395 41 1 0 -5.092935 -0.218774 -3.149156 42 1 0 -3.672751 2.036730 2.221831 43 1 0 3.089898 -1.218584 3.241061 44 1 0 -2.894416 4.325746 -1.170369 45 1 0 5.135250 -1.030809 2.238663 46 1 0 3.048568 -0.045090 -1.387217 47 1 0 7.260733 -0.322608 1.220842 48 1 0 5.194271 0.659032 -2.427350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550903 4.266662 6.300971 0.000000 5 N 4.998591 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058427 4.811621 7 N 5.874085 4.586318 6.346006 2.790430 1.350688 8 N 7.092973 4.625465 5.844535 4.736005 2.188384 9 N 9.346484 12.806276 15.673167 9.414328 11.067453 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594511 2.912426 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952457 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230961 1.354241 3.594490 3.737268 3.325416 17 C 6.230563 3.618770 3.615596 2.750762 3.595787 18 C 2.537307 6.249438 9.941112 4.299885 5.628179 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563873 21 C 5.881055 3.497771 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043649 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616402 11.075404 5.078021 6.588535 25 C 7.018638 5.110493 6.190457 3.988962 2.087109 26 C 4.704941 8.719793 12.390909 6.453337 7.740672 27 C 4.966001 8.017126 10.980121 4.775303 6.641497 28 C 6.079131 9.986810 13.477912 7.367163 8.758049 29 C 6.285008 9.377158 12.187261 5.945291 7.799684 30 C 6.760637 10.285021 13.388223 7.151848 8.786894 31 C 8.185519 11.670900 14.634948 8.375260 10.025254 32 H 2.798283 2.369324 6.085631 3.310276 4.053128 33 H 3.249191 3.881921 7.411715 2.562342 2.075272 34 H 3.285823 2.290110 6.385462 3.356103 2.058564 35 H 4.398228 4.970761 6.939417 2.527164 5.177893 36 H 4.823024 3.939047 5.460975 3.117139 5.120727 37 H 3.893256 4.648715 7.089288 3.851013 5.910969 38 H 5.148873 4.564782 6.344409 0.976553 2.467736 39 H 6.424230 4.494874 4.502040 2.330215 3.841815 40 H 6.966788 2.577772 2.610933 5.841307 5.038791 41 H 8.342801 5.199921 2.600402 4.761934 5.377901 42 H 5.774130 3.070986 5.747812 4.832159 2.128912 43 H 2.450279 6.817138 11.100253 6.077175 6.606745 44 H 7.961951 6.111744 6.626656 4.581872 3.128245 45 H 4.438191 8.708945 12.648100 6.961377 8.002165 46 H 4.890284 7.381037 10.042015 3.835311 5.959639 47 H 6.784024 10.855431 14.481047 8.411781 9.678730 48 H 7.108607 9.844161 12.288027 6.099587 8.094156 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686472 12.799465 0.000000 10 C 3.187325 2.945738 4.381778 10.297823 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560157 2.418867 3.596525 10.362092 1.549720 13 C 4.629036 3.311613 4.122959 11.725936 1.531752 14 C 3.005541 5.364510 6.864065 10.068918 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146864 4.286422 12.850315 2.570504 17 C 5.439020 3.599685 4.424612 12.080382 2.544383 18 C 1.375573 5.977267 7.784094 6.859462 4.378853 19 C 6.829907 5.038113 4.734651 14.139399 3.860908 20 C 6.781398 4.586030 4.859893 13.430811 3.839489 21 C 6.055167 2.199263 1.323437 12.334681 3.505949 22 C 2.314530 6.419677 7.936228 7.769215 4.751676 23 C 7.359308 5.197680 4.985598 14.379800 4.327128 24 C 2.448262 6.698662 8.664233 5.391957 5.478786 25 C 6.425588 1.323645 1.353426 11.809714 4.038820 26 C 3.733888 7.902025 9.787760 4.832195 6.777295 27 C 2.826346 6.475849 8.609889 4.833400 5.519619 28 C 4.869044 8.759630 10.727530 3.509554 7.870322 29 C 4.210436 7.492782 9.660601 3.510671 6.812390 30 C 5.062384 8.579451 10.672123 2.592225 7.888483 31 C 6.457101 9.711858 11.821820 1.163351 9.204200 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984697 2.715735 4.210111 9.390184 2.164436 34 H 4.006454 3.298482 3.917984 11.021355 2.202750 35 H 2.762025 5.289911 7.049376 9.265180 2.817258 36 H 4.038945 5.458573 6.746759 11.018849 2.762237 37 H 3.254819 6.374603 7.828948 10.142621 3.496949 38 H 3.747761 1.949212 4.037704 9.598337 1.929526 39 H 5.196232 3.508269 4.763617 11.353377 2.707017 40 H 7.574467 5.860608 5.259352 14.997472 4.724718 41 H 7.517730 5.178752 5.468257 13.819576 4.711136 42 H 6.390438 3.226984 2.153410 12.946192 3.905678 43 H 3.358199 7.254517 8.675270 7.739525 5.764977 44 H 7.139367 2.102542 2.149113 11.998437 4.873259 45 H 4.092920 8.328596 10.065728 5.636324 7.080237 46 H 2.449512 5.703894 7.891946 5.655193 4.724436 47 H 5.836262 9.723345 11.632871 3.489454 8.857168 48 H 4.844466 7.616555 9.834288 3.491472 7.135314 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485194 17 C 3.556423 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186956 6.519528 24 C 4.923101 5.511364 6.978102 5.317748 3.577390 25 C 5.569734 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667067 8.284596 6.581809 4.721997 27 C 5.197019 5.739601 6.963616 5.365338 4.113423 28 C 7.342567 7.790687 9.377595 7.654230 5.969709 29 C 6.558458 7.010397 8.228370 6.631806 5.498999 30 C 7.519752 7.943253 9.356027 7.678974 6.297372 31 C 8.893008 9.264957 10.649471 8.982349 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863491 4.219226 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705445 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602697 4.903390 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618509 5.708876 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707339 6.236397 5.560430 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419688 4.447501 4.797093 7.182648 6.979106 45 H 6.339436 6.859015 8.567874 6.881351 4.849449 46 H 4.541338 5.120949 6.101628 4.615337 3.704768 47 H 8.284754 8.705068 10.370769 8.626196 6.868521 48 H 7.023328 7.435341 8.466939 6.967804 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429737 4.095833 6.828475 4.139498 4.715408 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707174 1.467794 9.227311 9.083150 25 C 4.593755 4.088121 7.273499 5.190215 4.735630 26 C 9.101694 9.074453 2.508410 10.468750 10.447218 27 C 8.044971 7.455828 2.477827 9.343352 8.831463 28 C 10.286770 10.054022 3.777593 11.643888 11.437172 29 C 9.360558 8.614039 3.757829 10.638846 9.975591 30 C 10.406315 9.851857 4.267277 11.724799 11.227262 31 C 11.745564 11.060550 5.696124 13.047261 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911256 4.165833 4.695154 4.192879 5.161619 35 H 4.560456 3.809872 4.072294 5.582880 4.971216 36 H 3.376476 2.978587 5.339539 4.162215 3.832176 37 H 4.562155 4.610650 4.326330 5.529887 5.567504 38 H 3.982753 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335995 4.593900 7.095296 3.970988 5.093095 43 H 7.561440 8.276812 2.219177 8.915176 9.544867 44 H 5.474727 4.613431 7.991490 5.950037 5.147269 45 H 9.242330 9.483059 2.740982 10.614338 10.832014 46 H 7.264311 6.481470 2.664157 8.516881 7.845681 47 H 11.229208 11.091940 4.655976 12.595952 12.474312 48 H 9.686962 8.682649 4.627605 10.907013 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843996 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229360 7.989389 0.000000 26 C 8.942870 3.031959 11.056214 1.403336 9.161435 27 C 7.959536 3.767475 9.665120 1.403399 7.748951 28 C 9.986185 4.413396 12.144654 2.424900 9.992331 29 C 9.112821 4.950850 10.887346 2.425464 8.710005 30 C 10.065800 5.213669 12.071544 2.799734 9.789877 31 C 11.299263 6.618848 13.330882 4.228607 10.873241 32 H 4.795751 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771212 6.102927 4.611355 3.889071 34 H 2.646911 4.481986 5.145505 5.960032 4.132204 35 H 6.301968 4.868509 5.727063 4.860590 6.450387 36 H 5.962367 5.803518 4.328064 6.373985 6.413522 37 H 6.875244 4.699519 5.950572 5.373748 7.496200 38 H 3.673776 5.579380 5.080086 5.528066 3.133725 39 H 4.563266 7.204544 3.375758 7.307363 4.117124 40 H 4.626097 8.524113 2.163803 9.959936 5.920998 41 H 5.528897 9.387550 2.146254 9.745198 5.216015 42 H 1.080780 6.910112 4.801637 8.229426 3.148697 43 H 7.575065 1.081149 9.802909 2.946120 8.440436 44 H 3.133947 8.478233 5.777508 8.570696 1.081153 45 H 9.127135 2.741352 11.320250 2.164144 9.570469 46 H 7.298194 4.026469 8.742687 2.147550 6.977956 47 H 10.871467 5.079609 13.145596 3.409910 10.937033 48 H 9.411541 5.892238 11.021965 3.410703 8.778484 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131961 8.076762 7.510306 8.385451 33 H 5.716857 4.881125 6.806502 6.118984 6.982070 34 H 7.005533 6.401264 8.222838 7.712957 8.537672 35 H 6.182630 4.658055 7.120293 5.838389 6.975640 36 H 7.659272 6.337910 8.712956 7.571480 8.677679 37 H 6.512117 5.578480 7.609185 6.822889 7.747793 38 H 6.868410 5.147558 7.712170 6.221512 7.433773 39 H 8.701835 6.876631 9.572261 7.940955 9.237193 40 H 11.144828 10.183099 12.369354 11.506576 12.538430 41 H 11.132194 9.361910 12.046648 10.424372 11.727799 42 H 9.263504 8.506279 10.389193 9.717870 10.598492 43 H 2.930092 4.310242 4.261863 5.311683 5.293930 44 H 9.745322 8.179765 10.467789 9.021907 10.139077 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295759 3.306842 0.000000 34 H 9.899848 2.580935 1.778833 0.000000 35 H 8.215297 3.061753 4.278841 4.722918 0.000000 36 H 9.952644 2.503040 4.740265 4.524237 1.775893 37 H 9.054286 2.485512 4.903848 4.855916 1.774415 38 H 8.597621 4.033056 2.560415 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624587 3.483936 40 H 13.887839 4.520671 6.126478 4.665777 6.465096 41 H 12.858146 5.798295 6.571792 6.165766 5.526661 42 H 11.880037 4.722941 3.644495 2.545670 6.708019 43 H 6.628307 5.173742 4.587996 5.247685 5.931134 44 H 11.127760 6.856602 4.778549 5.183768 7.046710 45 H 4.583596 6.844420 5.935922 7.032767 6.641454 46 H 4.599186 5.558221 4.377729 5.886544 3.815894 47 H 2.672599 8.958690 7.704854 9.070994 8.136022 48 H 2.673289 8.038523 6.602065 8.237494 6.064641 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659056 2.402310 0.000000 40 H 4.978538 6.192727 6.007489 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196420 7.013971 4.498290 5.230510 4.220466 43 H 6.849892 5.676919 6.556547 8.259592 9.368173 44 H 7.089119 8.242356 3.652965 4.475309 6.711777 45 H 7.968156 6.712039 7.407133 9.221834 11.202933 46 H 5.510567 4.979381 4.222104 5.847601 9.407376 47 H 9.698073 8.517404 8.749449 10.635287 13.285134 48 H 7.819038 7.243664 6.302726 7.904244 11.831324 41 42 43 44 45 41 H 0.000000 42 H 5.995975 0.000000 43 H 10.430401 7.574254 0.000000 44 H 5.422338 4.165623 9.274283 0.000000 45 H 11.588950 9.326895 2.285504 10.236684 0.000000 46 H 8.331787 7.907928 4.774909 7.380398 4.298010 47 H 13.104228 11.229851 4.720162 11.421564 2.460729 48 H 10.349791 10.106286 6.331249 8.969484 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573273162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030306132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3348 2944. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000901 -0.000001397 -0.000001070 2 9 0.000000590 -0.000000849 0.000000743 3 9 -0.000000553 0.000000910 0.000001947 4 8 -0.000000405 0.000000641 0.000000459 5 7 0.000000208 -0.000000311 0.000001869 6 7 0.000000033 -0.000000191 -0.000001107 7 7 -0.000000006 0.000000192 0.000002076 8 7 0.000000295 -0.000000344 0.000003221 9 7 -0.000000606 0.000000674 -0.000002438 10 6 -0.000000085 0.000000068 0.000000381 11 6 0.000000040 -0.000000159 -0.000000519 12 6 0.000000402 -0.000000542 0.000000913 13 6 -0.000000239 0.000000286 0.000000828 14 6 -0.000000365 0.000000477 -0.000001028 15 6 0.000000355 -0.000000487 -0.000000894 16 6 0.000000199 -0.000000133 0.000000835 17 6 -0.000000520 0.000000980 0.000001214 18 6 0.000000293 -0.000000649 -0.000001418 19 6 0.000000103 0.000000015 0.000001410 20 6 -0.000000690 0.000001226 0.000001431 21 6 0.000000561 -0.000000648 0.000002411 22 6 0.000000789 -0.000001343 -0.000001385 23 6 -0.000000444 0.000000703 0.000001630 24 6 0.000000202 -0.000000360 -0.000001625 25 6 -0.000000026 0.000000307 0.000002804 26 6 0.000000471 -0.000000766 -0.000002057 27 6 -0.000000275 0.000000339 -0.000001472 28 6 0.000000222 -0.000000480 -0.000002355 29 6 -0.000000400 0.000000590 -0.000001590 30 6 -0.000000210 0.000000186 -0.000002076 31 6 -0.000000415 0.000000463 -0.000002274 32 1 0.000000348 -0.000000534 -0.000000496 33 1 0.000000455 -0.000000619 0.000000692 34 1 0.000000718 -0.000001001 0.000000820 35 1 -0.000000617 0.000000847 -0.000001038 36 1 -0.000000498 0.000000725 -0.000000744 37 1 -0.000000271 0.000000297 -0.000001662 38 1 -0.000000403 0.000000663 0.000000990 39 1 -0.000000877 0.000001364 0.000000987 40 1 0.000000294 -0.000000361 0.000001439 41 1 -0.000001097 0.000001751 0.000001650 42 1 0.000000853 -0.000001059 0.000002296 43 1 0.000001106 -0.000001778 -0.000001672 44 1 -0.000000296 0.000000677 0.000003272 45 1 0.000000752 -0.000001290 -0.000002279 46 1 -0.000000485 0.000000622 -0.000001054 47 1 0.000000415 -0.000000813 -0.000002642 48 1 -0.000000823 0.000001110 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000027 Search for a local minimum. Step number 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= -9.09D-13 DEPred=-3.18D-11 R= 2.86D-02 Trust test= 2.86D-02 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.09578609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 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D47 1.20887 0.00000 0.00000 0.00000 0.00000 1.20887 D48 -3.05210 -0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07975 -0.00000 0.00000 0.00000 0.00000 0.07976 D50 1.16110 -0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 -0.00000 0.00000 0.00000 0.00000 -1.99023 D52 -0.95029 0.00000 0.00000 0.00000 0.00000 -0.95028 D53 2.18157 0.00000 0.00000 0.00000 0.00000 2.18157 D54 1.11608 -0.00000 0.00000 -0.00000 -0.00000 1.11608 D55 -0.98203 -0.00000 0.00000 -0.00000 -0.00000 -0.98203 D56 -3.07522 -0.00000 0.00000 -0.00000 -0.00000 -3.07522 D57 -1.05167 0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13340 0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04022 0.00000 0.00000 -0.00000 -0.00000 1.04022 D60 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D61 1.06397 -0.00000 0.00000 -0.00000 -0.00000 1.06396 D62 -1.02922 -0.00000 0.00000 -0.00000 -0.00000 -1.02922 D63 1.88208 -0.00000 0.00000 -0.00001 -0.00001 1.88207 D64 -1.24613 -0.00000 0.00000 -0.00001 -0.00001 -1.24614 D65 -2.23630 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0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000022 0.000004 NO Predicted change in Energy=-5.547512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645134 2.625602 2 9 0 -3.560384 -0.997024 1.758465 3 9 0 -6.956536 -0.901357 -1.468946 4 8 0 -0.770052 0.266337 -1.211782 5 7 0 -2.127419 1.985370 0.758444 6 7 0 1.553465 -1.072886 0.258503 7 7 0 -1.847160 2.694290 -0.356566 8 7 0 -3.715137 3.485895 0.629594 9 7 0 8.604804 0.948087 -1.738063 10 6 0 -1.495739 -0.219741 -0.106952 11 6 0 -0.874991 -1.587784 0.300828 12 6 0 -1.371151 0.792303 1.060043 13 6 0 -2.971508 -0.418697 -0.465824 14 6 0 -0.802827 -2.540056 -0.894124 15 6 0 0.486436 -1.413596 0.912337 16 6 0 -3.933701 -0.792076 0.472930 17 6 0 -3.419118 -0.218000 -1.772634 18 6 0 2.652043 -0.969275 1.079840 19 6 0 -5.274920 -0.960550 0.168009 20 6 0 -4.754759 -0.376491 -2.130783 21 6 0 -3.248280 2.459370 1.322253 22 6 0 2.407036 -1.242427 2.403199 23 6 0 -5.662748 -0.745292 -1.148042 24 6 0 3.938457 -0.572861 0.494677 25 6 0 -2.827857 3.582710 -0.387817 26 6 0 5.135990 -0.650115 1.222205 27 6 0 3.975505 -0.100870 -0.826452 28 6 0 6.337637 -0.258592 0.653766 29 6 0 5.172014 0.291837 -1.406246 30 6 0 6.360800 0.216230 -0.666400 31 6 0 7.597641 0.619465 -1.257422 32 1 0 -1.535686 -2.012694 1.063686 33 1 0 -0.318985 1.059883 1.182463 34 1 0 -1.749378 0.384428 1.996084 35 1 0 -0.130768 -2.138345 -1.653804 36 1 0 -1.793455 -2.675385 -1.336231 37 1 0 -0.427951 -3.516439 -0.576267 38 1 0 -0.979132 1.217324 -1.286371 39 1 0 -2.686996 0.064208 -2.521123 40 1 0 -5.989052 -1.246856 0.931382 41 1 0 -5.092928 -0.218764 -3.149162 42 1 0 -3.672766 2.036712 2.221840 43 1 0 3.089897 -1.218575 3.241062 44 1 0 -2.894434 4.325751 -1.170344 45 1 0 5.135245 -1.030747 2.238683 46 1 0 3.048581 -0.045150 -1.387240 47 1 0 7.260729 -0.322561 1.220857 48 1 0 5.194287 0.658958 -2.427378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998583 3.456603 6.051019 2.946067 0.000000 6 N 2.562269 5.329830 8.685253 3.058429 4.811630 7 N 5.874076 4.586315 6.346006 2.790432 1.350688 8 N 7.092965 4.625458 5.844529 4.736005 2.188384 9 N 9.346485 12.806286 15.673167 9.414333 11.067480 10 C 3.817426 2.889066 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594503 2.912426 6.360880 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423248 2.826810 14 C 3.952461 4.125687 6.394051 2.824504 4.996500 15 C 1.749860 4.155263 7.831394 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615596 2.750762 3.595787 18 C 2.537307 6.249443 9.941112 4.299883 5.628186 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563873 21 C 5.881047 3.497763 5.730309 4.168014 1.341226 22 C 1.713114 6.007163 10.138359 5.043644 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616408 11.075405 5.078022 6.588548 25 C 7.018629 5.110488 6.190451 3.988962 2.087109 26 C 4.704941 8.719795 12.390908 6.453332 7.740669 27 C 4.966002 8.017138 10.980123 4.775314 6.641533 28 C 6.079132 9.986814 13.477911 7.367160 8.758053 29 C 6.285010 9.377170 12.187262 5.945302 7.799722 30 C 6.760638 10.285029 13.388223 7.151852 8.786916 31 C 8.185520 11.670909 14.634949 8.375265 10.025278 32 H 2.798284 2.369326 6.085632 3.310276 4.053127 33 H 3.249182 3.881921 7.411715 2.562340 2.075271 34 H 3.285815 2.290111 6.385465 3.356103 2.058564 35 H 4.398231 4.970760 6.939411 2.527165 5.177894 36 H 4.823027 3.939045 5.460970 3.117141 5.120726 37 H 3.893263 4.648716 7.089284 3.851014 5.910969 38 H 5.148867 4.564781 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330216 3.841817 40 H 6.966790 2.577773 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600403 4.761935 5.377903 42 H 5.774123 3.070977 5.747808 4.832157 2.128911 43 H 2.450278 6.817141 11.100253 6.077169 6.606742 44 H 7.961942 6.111738 6.626650 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961369 8.002147 46 H 4.890285 7.381052 10.042018 3.835331 5.959693 47 H 6.784024 10.855432 14.481046 8.411776 9.678724 48 H 7.108608 9.844176 12.288029 6.099603 8.094208 6 7 8 9 10 6 N 0.000000 7 N 5.112159 0.000000 8 N 6.976988 2.255768 0.000000 9 N 7.602104 10.686501 12.799500 0.000000 10 C 3.187329 2.945739 4.381776 10.297831 0.000000 11 C 2.482803 4.439981 5.823808 10.022686 1.556649 12 C 3.560166 2.418867 3.596525 10.362111 1.549720 13 C 4.629038 3.311613 4.122955 11.725941 1.531752 14 C 3.005537 5.364511 6.864062 10.068908 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286415 12.850322 2.570504 17 C 5.439019 3.599685 4.424609 12.080383 2.544383 18 C 1.375573 5.977272 7.784101 6.859462 4.378855 19 C 6.829909 5.038111 4.734644 14.139404 3.860907 20 C 6.781398 4.586031 4.859889 13.430811 3.839489 21 C 6.055176 2.199263 1.323437 12.334712 3.505946 22 C 2.314530 6.419674 7.936227 7.769217 4.751674 23 C 7.359308 5.197679 4.985591 14.379802 4.327128 24 C 2.448262 6.698675 8.664248 5.391958 5.478790 25 C 6.425597 1.323645 1.353426 11.809748 4.038819 26 C 3.733891 7.902021 9.787758 4.832195 6.777294 27 C 2.826344 6.475888 8.609931 4.833400 5.519630 28 C 4.869045 8.759633 10.727536 3.509554 7.870323 29 C 4.210434 7.492824 9.660647 3.510672 6.812401 30 C 5.062384 8.579474 10.672151 2.592225 7.888489 31 C 6.457100 9.711885 11.821852 1.163351 9.204207 32 H 3.327824 4.926441 5.930676 10.929115 2.141651 33 H 2.984707 2.715734 4.210112 9.390206 2.164435 34 H 4.006461 3.298482 3.917984 11.021373 2.202751 35 H 2.762021 5.289913 7.049374 9.265170 2.817257 36 H 4.038943 5.458575 6.746755 11.018839 2.762237 37 H 3.254812 6.374604 7.828945 10.142605 3.496949 38 H 3.747766 1.949214 4.037704 9.598351 1.929525 39 H 5.196231 3.508271 4.763616 11.353377 2.707017 40 H 7.574470 5.860606 5.259344 14.997478 4.724718 41 H 7.517729 5.178753 5.468254 13.819573 4.711136 42 H 6.390445 3.226984 2.153410 12.946222 3.905675 43 H 3.358200 7.254513 8.675269 7.739529 5.764974 44 H 7.139376 2.102542 2.149113 11.998474 4.873258 45 H 4.092925 8.328576 10.065708 5.636323 7.080232 46 H 2.449507 5.703954 7.892007 5.655193 4.724454 47 H 5.836264 9.723337 11.632866 3.489454 8.857166 48 H 4.844463 7.616614 9.834352 3.491473 7.135330 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736303 4.795441 2.440053 4.672056 6.148682 21 C 4.801590 2.524179 3.399572 5.990562 5.395924 22 C 3.912919 4.496543 6.151305 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186953 6.519528 24 C 4.923101 5.511374 6.978104 5.317744 3.577391 25 C 5.569733 3.464775 4.004744 6.468799 6.134983 26 C 6.153052 6.667064 8.284595 6.581814 4.721999 27 C 5.197016 5.739629 6.963623 5.365321 4.113422 28 C 7.342568 7.790690 9.377595 7.654232 5.969711 29 C 6.558456 7.010425 8.228378 6.631788 5.498997 30 C 7.519751 7.943269 9.356031 7.678966 6.297372 31 C 8.893008 9.264974 10.649475 8.982340 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184003 2.615295 34 H 2.743732 1.088849 2.863494 4.219226 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738428 3.884111 2.130352 3.602694 4.903388 40 H 5.164054 5.049726 3.426894 5.648165 6.477662 41 H 5.618508 5.708877 3.426470 5.373877 7.003762 42 H 4.965361 2.862824 3.707335 6.236393 5.560430 43 H 4.949912 5.357371 7.149925 5.830899 3.498429 44 H 6.419688 4.447501 4.797090 7.182647 6.979107 45 H 6.339441 6.859001 8.567870 6.881366 4.849453 46 H 4.541333 5.120991 6.101640 4.615308 3.704765 47 H 8.284756 8.705064 10.370767 8.626203 6.868522 48 H 7.023324 7.435379 8.466949 6.967779 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429731 4.095830 6.828483 4.139492 4.715405 22 C 6.643320 7.240933 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875239 7.707174 1.467795 9.227314 9.083149 25 C 4.593749 4.088118 7.273506 5.190209 4.735626 26 C 9.101695 9.074450 2.508411 10.468750 10.447216 27 C 8.044979 7.455831 2.477827 9.343359 8.831464 28 C 10.286772 10.054020 3.777593 11.643890 11.437170 29 C 9.360567 8.614042 3.757830 10.638852 9.975592 30 C 10.406320 9.851857 4.267277 11.724803 11.227261 31 C 11.745570 11.060550 5.696124 13.047265 12.423224 32 H 2.754882 3.848760 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599308 5.447252 5.719866 34 H 2.911258 4.165835 4.695159 4.192882 5.161622 35 H 4.560453 3.809867 4.072293 5.582876 4.971211 36 H 3.376473 2.978585 5.339538 4.162210 3.832173 37 H 4.562154 4.610648 4.326326 5.529884 5.567501 38 H 3.982751 2.872305 4.854442 5.031118 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335988 4.593897 7.095303 3.970981 5.093092 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474722 4.613428 7.991497 5.950031 5.147264 45 H 9.242328 9.483056 2.740983 10.614337 10.832011 46 H 7.264323 6.481476 2.664157 8.516890 7.845684 47 H 11.229208 11.091937 4.655977 12.595952 12.474308 48 H 9.686973 8.682654 4.627605 10.907022 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711886 8.830621 0.000000 24 C 7.844010 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229355 7.989404 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161432 27 C 7.959574 3.767478 9.665124 1.403399 7.748993 28 C 9.986190 4.413396 12.144654 2.424900 9.992336 29 C 9.112862 4.950852 10.887349 2.425464 8.710051 30 C 10.065825 5.213671 12.071545 2.799734 9.789904 31 C 11.299291 6.618849 13.330883 4.228608 10.873273 32 H 4.795747 4.234698 4.850844 5.688860 5.923269 33 H 3.249442 3.771209 6.102927 4.611368 3.889071 34 H 2.646911 4.481984 5.145508 5.960041 4.132204 35 H 6.301966 4.868510 5.727058 4.860586 6.450387 36 H 5.962362 5.803519 4.328059 6.373982 6.413520 37 H 6.875240 4.699522 5.950570 5.373741 7.496198 38 H 3.673776 5.579376 5.080084 5.528072 3.133726 39 H 4.563265 7.204540 3.375758 7.307361 4.117123 40 H 4.626091 8.524116 2.163803 9.959940 5.920992 41 H 5.528895 9.387548 2.146254 9.745196 5.216012 42 H 1.080780 6.910112 4.801633 8.229440 3.148697 43 H 7.575064 1.081149 9.802909 2.946121 8.440433 44 H 3.133947 8.478231 5.777503 8.570711 1.081153 45 H 9.127116 2.741349 11.320249 2.164144 9.570449 46 H 7.298248 4.026472 8.742692 2.147549 6.978018 47 H 10.871463 5.079608 13.145594 3.409910 10.937027 48 H 9.411597 5.892241 11.021970 3.410703 8.778550 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510304 8.385451 33 H 5.716854 4.881160 6.806505 6.119018 6.982089 34 H 7.005531 6.401289 8.222840 7.712982 8.537687 35 H 6.182636 4.658035 7.120295 5.838370 6.975632 36 H 7.659277 6.337894 8.712958 7.571464 8.677672 37 H 6.512124 5.578453 7.609187 6.822862 7.747779 38 H 6.868406 5.147581 7.712170 6.221535 7.433785 39 H 8.701831 6.876632 9.572257 7.940957 9.237192 40 H 11.144830 10.183106 12.369356 11.506584 12.538435 41 H 11.132190 9.361909 12.046644 10.424370 11.727796 42 H 9.263503 8.506315 10.389199 9.717908 10.598516 43 H 2.930090 4.310247 4.261863 5.311688 5.293933 44 H 9.745319 8.179809 10.467794 9.021956 10.139106 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295780 3.306841 0.000000 34 H 9.899865 2.580934 1.778833 0.000000 35 H 8.215287 3.061753 4.278843 4.722919 0.000000 36 H 9.952635 2.503039 4.740265 4.524237 1.775893 37 H 9.054271 2.485512 4.903849 4.855916 1.774415 38 H 8.597635 4.033055 2.560415 3.472968 3.480696 39 H 10.376850 4.299987 4.507261 4.624589 3.483932 40 H 13.887845 4.520672 6.126479 4.665780 6.465093 41 H 12.858143 5.798296 6.571792 6.165769 5.526655 42 H 11.880065 4.722936 3.644496 2.545669 6.708015 43 H 6.628311 5.173742 4.587993 5.247683 5.931136 44 H 11.127793 6.856600 4.778549 5.183768 7.046709 45 H 4.583595 6.844425 5.935904 7.032753 6.641470 46 H 4.599187 5.558216 4.377781 5.886580 3.815859 47 H 2.672599 8.958693 7.704849 9.070990 8.136030 48 H 2.673289 8.038519 6.602110 8.237528 6.064613 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115727 4.659054 2.402309 0.000000 40 H 4.978533 6.192726 6.007487 4.954014 0.000000 41 H 4.495355 6.265497 4.738739 2.502601 4.302423 42 H 6.196414 7.013966 4.498289 5.230508 4.220459 43 H 6.849893 5.676921 6.556543 8.259588 9.368177 44 H 7.089117 8.242355 3.652965 4.475308 6.711770 45 H 7.968170 6.712061 7.407121 9.221829 11.202933 46 H 5.510540 4.979338 4.222143 5.847605 9.407386 47 H 9.698079 8.517413 8.749443 10.635283 13.285135 48 H 7.819014 7.243626 6.302759 7.904247 11.831333 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430398 7.574254 0.000000 44 H 5.422334 4.165623 9.274280 0.000000 45 H 11.588947 9.326878 2.285496 10.236663 0.000000 46 H 8.331787 7.907978 4.774915 7.380463 4.298010 47 H 13.104224 11.229847 4.720160 11.421558 2.460728 48 H 10.349790 10.106338 6.331256 8.969554 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571444115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028476963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000846 -0.000001369 -0.000001135 2 9 0.000000589 -0.000000852 0.000000732 3 9 -0.000000549 0.000000915 0.000001953 4 8 -0.000000379 0.000000605 0.000000306 5 7 0.000000216 -0.000000438 0.000001868 6 7 0.000000111 -0.000000163 -0.000001026 7 7 -0.000000012 0.000000124 0.000001688 8 7 0.000000285 -0.000000491 0.000002865 9 7 -0.000000591 0.000000679 -0.000002451 10 6 0.000000016 0.000000026 0.000000552 11 6 0.000000122 -0.000000095 -0.000000539 12 6 0.000000493 -0.000000595 0.000000857 13 6 -0.000000073 0.000000356 0.000000801 14 6 -0.000000362 0.000000436 -0.000001011 15 6 0.000000266 -0.000000546 -0.000000844 16 6 0.000000099 -0.000000211 0.000001166 17 6 -0.000000702 0.000001015 0.000000954 18 6 0.000000384 -0.000000619 -0.000001374 19 6 -0.000000075 0.000000036 0.000001233 20 6 -0.000000833 0.000001170 0.000001523 21 6 0.000000545 -0.000000389 0.000002540 22 6 0.000000842 -0.000001350 -0.000001467 23 6 -0.000000231 0.000000749 0.000001599 24 6 0.000000182 -0.000000373 -0.000001645 25 6 -0.000000032 0.000000475 0.000003292 26 6 0.000000379 -0.000000785 -0.000002121 27 6 -0.000000335 0.000000322 -0.000001335 28 6 0.000000178 -0.000000558 -0.000002188 29 6 -0.000000537 0.000000600 -0.000001627 30 6 -0.000000239 0.000000177 -0.000002062 31 6 -0.000000246 0.000000531 -0.000002358 32 1 0.000000310 -0.000000533 -0.000000467 33 1 0.000000452 -0.000000593 0.000000694 34 1 0.000000658 -0.000001051 0.000000827 35 1 -0.000000607 0.000000863 -0.000001043 36 1 -0.000000533 0.000000719 -0.000000760 37 1 -0.000000272 0.000000298 -0.000001666 38 1 -0.000000400 0.000000742 0.000001041 39 1 -0.000000823 0.000001360 0.000000998 40 1 0.000000339 -0.000000357 0.000001461 41 1 -0.000001069 0.000001745 0.000001693 42 1 0.000000802 -0.000001083 0.000002371 43 1 0.000001118 -0.000001764 -0.000001712 44 1 -0.000000277 0.000000615 0.000003282 45 1 0.000000756 -0.000001329 -0.000002301 46 1 -0.000000457 0.000000657 -0.000001059 47 1 0.000000457 -0.000000834 -0.000002657 48 1 -0.000000811 0.000001160 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001114 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 0.000000046 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= -4.09D-12 DEPred=-5.55D-12 R= 7.38D-01 Trust test= 7.38D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.68874413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 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1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 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2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12567 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 -0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 0.00000 0.00000 0.00000 1.06478 D12 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D13 1.94246 0.00000 0.00000 0.00001 0.00001 1.94247 D14 -2.26215 0.00000 0.00000 0.00001 0.00001 -2.26213 D15 -0.19339 0.00000 0.00000 0.00001 0.00001 -0.19337 D16 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12798 -0.00000 0.00000 -0.00000 -0.00000 3.12798 D18 -2.99234 0.00000 0.00000 -0.00001 -0.00001 -2.99234 D19 0.15689 -0.00000 0.00000 -0.00001 -0.00001 0.15688 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D22 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D23 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12715 D24 -0.00249 -0.00000 0.00000 -0.00001 -0.00001 -0.00249 D25 3.13185 0.00000 0.00000 0.00000 0.00000 3.13185 D26 0.01820 -0.00000 0.00000 -0.00001 -0.00001 0.01820 D27 -3.13142 -0.00000 0.00000 -0.00000 -0.00000 -3.13143 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00969 D29 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D30 -0.92907 0.00000 0.00000 0.00000 0.00000 -0.92907 D31 1.22729 0.00000 0.00000 0.00001 0.00001 1.22730 D32 -3.00568 0.00000 0.00000 0.00000 0.00000 -3.00568 D33 -2.99936 -0.00000 0.00000 0.00000 0.00000 -2.99935 D34 -0.84299 0.00000 0.00000 0.00000 0.00000 -0.84298 D35 1.20722 0.00000 0.00000 0.00000 0.00000 1.20723 D36 1.17626 0.00000 0.00000 0.00000 0.00000 1.17626 D37 -2.95056 0.00000 0.00000 0.00001 0.00001 -2.95055 D38 -0.90035 0.00000 0.00000 0.00000 0.00000 -0.90034 D39 1.23966 -0.00000 0.00000 -0.00000 -0.00000 1.23966 D40 -0.84124 0.00000 0.00000 -0.00000 -0.00000 -0.84125 D41 -2.95101 -0.00000 0.00000 -0.00000 -0.00000 -2.95101 D42 -2.98657 -0.00000 0.00000 -0.00000 -0.00000 -2.98657 D43 1.21571 0.00000 0.00000 -0.00000 -0.00000 1.21571 D44 -0.89406 -0.00000 0.00000 -0.00000 -0.00000 -0.89406 D45 -0.88364 0.00000 0.00000 -0.00000 -0.00000 -0.88365 D46 -2.96455 0.00000 0.00000 -0.00000 -0.00000 -2.96455 D47 1.20887 -0.00000 0.00000 -0.00000 -0.00000 1.20887 D48 -3.05210 0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07976 0.00000 0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 0.00000 0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95028 -0.00000 0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04022 -0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88207 0.00000 0.00000 0.00001 0.00001 1.88208 D64 -1.24614 0.00000 0.00000 0.00001 0.00001 -1.24612 D65 -2.23631 0.00000 0.00000 0.00002 0.00002 -2.23630 D66 0.91867 0.00000 0.00000 0.00002 0.00002 0.91868 D67 -0.15211 0.00000 0.00000 0.00001 0.00001 -0.15210 D68 3.00287 0.00000 0.00000 0.00001 0.00001 3.00288 D69 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D70 3.12762 -0.00000 0.00000 -0.00000 -0.00000 3.12762 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D74 0.01843 0.00000 0.00000 0.00000 0.00000 0.01843 D75 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D76 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D78 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00001 0.00001 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96348 0.00000 0.00000 0.00004 0.00004 -2.96343 D90 0.18046 0.00000 0.00000 0.00004 0.00004 0.18050 D91 0.19365 0.00000 0.00000 0.00005 0.00005 0.19370 D92 -2.94560 0.00000 0.00000 0.00005 0.00005 -2.94555 D93 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00001 0.00001 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.682742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645152 2.625603 2 9 0 -3.560378 -0.997012 1.758473 3 9 0 -6.956546 -0.901349 -1.468921 4 8 0 -0.770054 0.266312 -1.211798 5 7 0 -2.127403 1.985370 0.758418 6 7 0 1.553461 -1.072891 0.258506 7 7 0 -1.847144 2.694276 -0.356601 8 7 0 -3.715105 3.485911 0.629565 9 7 0 8.604790 0.948137 -1.738043 10 6 0 -1.495738 -0.219752 -0.106960 11 6 0 -0.874994 -1.587794 0.300831 12 6 0 -1.371141 0.792301 1.060025 13 6 0 -2.971509 -0.418704 -0.465823 14 6 0 -0.802835 -2.540077 -0.894113 15 6 0 0.486433 -1.413606 0.912339 16 6 0 -3.933700 -0.792072 0.472939 17 6 0 -3.419125 -0.218015 -1.772633 18 6 0 2.652039 -0.969283 1.079842 19 6 0 -5.274921 -0.960539 0.168026 20 6 0 -4.754769 -0.376501 -2.130773 21 6 0 -3.248253 2.459389 1.322232 22 6 0 2.407036 -1.242444 2.403199 23 6 0 -5.662755 -0.745290 -1.148025 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827830 3.582710 -0.387850 26 6 0 5.135992 -0.650166 1.222190 27 6 0 3.975489 -0.100807 -0.826426 28 6 0 6.337637 -0.258631 0.653756 29 6 0 5.171996 0.291912 -1.406216 30 6 0 6.360790 0.216256 -0.666388 31 6 0 7.597629 0.619504 -1.257405 32 1 0 -1.535691 -2.012695 1.063693 33 1 0 -0.318973 1.059877 1.182442 34 1 0 -1.749370 0.384435 1.996070 35 1 0 -0.130773 -2.138374 -1.653796 36 1 0 -1.793463 -2.675405 -1.336219 37 1 0 -0.427963 -3.516459 -0.576247 38 1 0 -0.979127 1.217300 -1.286392 39 1 0 -2.687005 0.064183 -2.521127 40 1 0 -5.989051 -1.246836 0.931404 41 1 0 -5.092942 -0.218780 -3.149152 42 1 0 -3.672738 2.036744 2.221826 43 1 0 3.089898 -1.218591 3.241061 44 1 0 -2.894404 4.325743 -1.170385 45 1 0 5.135253 -1.030851 2.238649 46 1 0 3.048559 -0.045049 -1.387201 47 1 0 7.260736 -0.322639 1.220832 48 1 0 5.194261 0.659083 -2.427331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550908 4.266662 6.300971 0.000000 5 N 4.998597 3.456608 6.051018 2.946067 0.000000 6 N 2.562269 5.329822 8.685254 3.058427 4.811614 7 N 5.874091 4.586319 6.346004 2.790430 1.350688 8 N 7.092978 4.625470 5.844539 4.736007 2.188384 9 N 9.346483 12.806269 15.673168 9.414325 11.067435 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813845 12 C 3.594516 2.912427 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826810 14 C 3.952454 4.125688 6.394059 2.824503 4.996500 15 C 1.749860 4.155258 7.831394 2.985438 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230565 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249434 9.941112 4.299886 5.628175 19 C 6.549092 2.338913 2.347543 4.868564 4.351301 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881060 3.497776 5.730317 4.168017 1.341225 22 C 1.713114 6.007156 10.138359 5.043654 5.803897 23 C 7.500754 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616397 11.075405 5.078021 6.588526 25 C 7.018643 5.110498 6.190460 3.988964 2.087109 26 C 4.704941 8.719790 12.390909 6.453340 7.740674 27 C 4.966000 8.017117 10.980120 4.775297 6.641472 28 C 6.079131 9.986806 13.477913 7.367165 8.758047 29 C 6.285007 9.377150 12.187261 5.945284 7.799658 30 C 6.760637 10.285015 13.388223 7.151846 8.786879 31 C 8.185518 11.670894 14.634949 8.375257 10.025237 32 H 2.798282 2.369323 6.085630 3.310277 4.053128 33 H 3.249197 3.881921 7.411714 2.562344 2.075272 34 H 3.285828 2.290109 6.385459 3.356103 2.058563 35 H 4.398225 4.970762 6.939422 2.527163 5.177892 36 H 4.823021 3.939049 5.460980 3.117137 5.120727 37 H 3.893252 4.648715 7.089292 3.851013 5.910969 38 H 5.148878 4.564783 6.344410 0.976553 2.467735 39 H 6.424233 4.494874 4.502041 2.330215 3.841813 40 H 6.966786 2.577772 2.610933 5.841307 5.038790 41 H 8.342803 5.199921 2.600402 4.761934 5.377899 42 H 5.774134 3.070993 5.747817 4.832161 2.128912 43 H 2.450280 6.817135 11.100253 6.077180 6.606747 44 H 7.961956 6.111747 6.626659 4.581874 3.128245 45 H 4.438191 8.708944 12.648101 6.961384 8.002178 46 H 4.890283 7.381026 10.042014 3.835298 5.959602 47 H 6.784024 10.855429 14.481049 8.411785 9.678733 48 H 7.108606 9.844151 12.288027 6.099577 8.094120 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976972 2.255768 0.000000 9 N 7.602105 10.686454 12.799440 0.000000 10 C 3.187322 2.945737 4.381780 10.297818 0.000000 11 C 2.482803 4.439980 5.823811 10.022687 1.556649 12 C 3.560150 2.418867 3.596525 10.362078 1.549720 13 C 4.629035 3.311612 4.122964 11.725933 1.531752 14 C 3.005544 5.364509 6.864069 10.068925 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498525 4.146863 4.286426 12.850311 2.570504 17 C 5.439021 3.599682 4.424616 12.080382 2.544383 18 C 1.375573 5.977263 7.784088 6.859462 4.378852 19 C 6.829906 5.038112 4.734656 14.139396 3.860908 20 C 6.781400 4.586028 4.859897 13.430813 3.839489 21 C 6.055160 2.199263 1.323437 12.334658 3.505951 22 C 2.314530 6.419681 7.936228 7.769214 4.751677 23 C 7.359308 5.197678 4.985602 14.379800 4.327128 24 C 2.448262 6.698654 8.664222 5.391957 5.478783 25 C 6.425582 1.323645 1.353425 11.809690 4.038822 26 C 3.733887 7.902029 9.787760 4.832195 6.777296 27 C 2.826348 6.475822 8.609859 4.833400 5.519611 28 C 4.869043 8.759629 10.727525 3.509554 7.870321 29 C 4.210437 7.492754 9.660569 3.510671 6.812382 30 C 5.062385 8.579436 10.672103 2.592225 7.888478 31 C 6.457101 9.711841 11.821797 1.163351 9.204195 32 H 3.327824 4.926441 5.930682 10.929117 2.141651 33 H 2.984688 2.715736 4.210110 9.390168 2.164436 34 H 4.006447 3.298482 3.917984 11.021342 2.202749 35 H 2.762027 5.289910 7.049380 9.265188 2.817258 36 H 4.038948 5.458572 6.746765 11.018856 2.762237 37 H 3.254824 6.374602 7.828951 10.142633 3.496949 38 H 3.747757 1.949211 4.037705 9.598327 1.929526 39 H 5.196233 3.508266 4.763620 11.353379 2.707016 40 H 7.574465 5.860607 5.259357 14.997468 4.724718 41 H 7.517733 5.178749 5.468261 13.819580 4.711137 42 H 6.390431 3.226984 2.153410 12.946170 3.905681 43 H 3.358199 7.254521 8.675270 7.739523 5.764979 44 H 7.139361 2.102542 2.149113 11.998413 4.873261 45 H 4.092917 8.328611 10.065740 5.636324 7.080241 46 H 2.449516 5.703853 7.891905 5.655193 4.724423 47 H 5.836261 9.723350 11.632873 3.489455 8.857169 48 H 4.844469 7.616516 9.834244 3.491472 7.135304 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165198 3.069465 1.395166 3.837535 4.485193 17 C 3.556423 3.638534 1.395847 3.606764 4.887933 18 C 3.664611 4.391987 5.858030 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860312 5.826875 20 C 4.736305 4.795439 2.440053 4.672063 6.148684 21 C 4.801594 2.524180 3.399580 5.990569 5.395922 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186960 6.519529 24 C 4.923101 5.511356 6.978100 5.317751 3.577390 25 C 5.569736 3.464775 4.004752 6.468804 6.134982 26 C 6.153048 6.667067 8.284596 6.581805 4.721996 27 C 5.197021 5.739581 6.963611 5.365351 4.113424 28 C 7.342566 7.790685 9.377595 7.654229 5.969709 29 C 6.558460 7.010376 8.228365 6.631818 5.498999 30 C 7.519752 7.943241 9.356025 7.678980 6.297372 31 C 8.893009 9.264943 10.649468 8.982356 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743730 1.088849 2.863489 4.219225 3.066959 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690369 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738430 3.884109 2.130352 3.602699 4.903392 40 H 5.164053 5.049724 3.426894 5.648170 6.477658 41 H 5.618511 5.708875 3.426470 5.373885 7.003766 42 H 4.965367 2.862825 3.707344 6.236402 5.560429 43 H 4.949913 5.357376 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797096 7.182651 6.979106 45 H 6.339432 6.859024 8.567876 6.881341 4.849447 46 H 4.541342 5.120919 6.101621 4.615359 3.704771 47 H 8.284752 8.705070 10.370770 8.626192 6.868519 48 H 7.023331 7.435314 8.466932 6.967822 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429742 4.095836 6.828469 4.139503 4.715412 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083152 25 C 4.593759 4.088125 7.273494 5.190218 4.735634 26 C 9.101694 9.074455 2.508410 10.468749 10.447220 27 C 8.044965 7.455827 2.477827 9.343348 8.831463 28 C 10.286769 10.054024 3.777593 11.643887 11.437175 29 C 9.360553 8.614038 3.757829 10.638842 9.975592 30 C 10.406311 9.851858 4.267277 11.724797 11.227263 31 C 11.745560 11.060550 5.696124 13.047258 12.423226 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599295 5.447251 5.719866 34 H 2.911253 4.165831 4.695149 4.192876 5.161616 35 H 4.560459 3.809876 4.072295 5.582883 4.971222 36 H 3.376479 2.978590 5.339540 4.162219 3.832181 37 H 4.562157 4.610653 4.326332 5.529889 5.567507 38 H 3.982754 2.872308 4.854438 5.031120 4.184335 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403966 1.084588 42 H 3.336001 4.593904 7.095289 3.970994 5.093099 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474731 4.613434 7.991486 5.950041 5.147272 45 H 9.242330 9.483062 2.740981 10.614338 10.832016 46 H 7.264303 6.481467 2.664158 8.516876 7.845680 47 H 11.229208 11.091943 4.655976 12.595952 12.474315 48 H 9.686954 8.682646 4.627605 10.907008 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711894 8.830621 0.000000 24 C 7.843984 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229364 7.989379 0.000000 26 C 8.942869 3.031959 11.056215 1.403335 9.161437 27 C 7.959509 3.767474 9.665119 1.403399 7.748922 28 C 9.986179 4.413396 12.144655 2.424900 9.992328 29 C 9.112792 4.950848 10.887345 2.425463 8.709973 30 C 10.065781 5.213668 12.071543 2.799734 9.789858 31 C 11.299242 6.618847 13.330882 4.228608 10.873220 32 H 4.795753 4.234697 4.850842 5.688860 5.923273 33 H 3.249440 3.771213 6.102926 4.611345 3.889070 34 H 2.646911 4.481986 5.145502 5.960025 4.132204 35 H 6.301971 4.868508 5.727068 4.860593 6.450390 36 H 5.962372 5.803518 4.328069 6.373988 6.413527 37 H 6.875247 4.699518 5.950576 5.373754 7.496203 38 H 3.673777 5.579383 5.080086 5.528062 3.133727 39 H 4.563268 7.204548 3.375758 7.307365 4.117127 40 H 4.626102 8.524111 2.163803 9.959933 5.921002 41 H 5.528900 9.387553 2.146254 9.745201 5.216018 42 H 1.080780 6.910110 4.801642 8.229415 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440438 44 H 3.133947 8.478235 5.777511 8.570687 1.081153 45 H 9.127145 2.741354 11.320251 2.164144 9.570483 46 H 7.298155 4.026467 8.742684 2.147550 6.977914 47 H 10.871468 5.079610 13.145597 3.409910 10.937037 48 H 9.411502 5.892236 11.021963 3.410703 8.778440 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811237 6.131962 8.076761 7.510308 8.385452 33 H 5.716858 4.881100 6.806499 6.118959 6.982055 34 H 7.005533 6.401246 8.222835 7.712938 8.537661 35 H 6.182627 4.658069 7.120292 5.838403 6.975647 36 H 7.659269 6.337922 8.712955 7.571492 8.677685 37 H 6.512112 5.578499 7.609185 6.822908 7.747803 38 H 6.868412 5.147542 7.712170 6.221496 7.433765 39 H 8.701838 6.876631 9.572264 7.940956 9.237195 40 H 11.144826 10.183093 12.369352 11.506571 12.538426 41 H 11.132197 9.361912 12.046652 10.424374 11.727802 42 H 9.263503 8.506253 10.389186 9.717842 10.598473 43 H 2.930093 4.310239 4.261863 5.311679 5.293927 44 H 9.745324 8.179736 10.467786 9.021875 10.139059 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295744 3.306842 0.000000 34 H 9.899836 2.580934 1.778833 0.000000 35 H 8.215304 3.061753 4.278840 4.722916 0.000000 36 H 9.952651 2.503040 4.740265 4.524237 1.775893 37 H 9.054297 2.485512 4.903847 4.855915 1.774415 38 H 8.597612 4.033055 2.560415 3.472966 3.480695 39 H 10.376852 4.299986 4.507261 4.624585 3.483940 40 H 13.887836 4.520670 6.126477 4.665774 6.465100 41 H 12.858150 5.798295 6.571792 6.165764 5.526667 42 H 11.880017 4.722944 3.644493 2.545670 6.708023 43 H 6.628305 5.173742 4.587998 5.247687 5.931134 44 H 11.127738 6.856603 4.778548 5.183767 7.046712 45 H 4.583597 6.844416 5.935933 7.032775 6.641443 46 H 4.599187 5.558224 4.377693 5.886518 3.815919 47 H 2.672600 8.958688 7.704856 9.070995 8.136018 48 H 2.673289 8.038525 6.602033 8.237470 6.064661 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115729 4.659058 2.402311 0.000000 40 H 4.978542 6.192730 6.007489 4.954014 0.000000 41 H 4.495363 6.265505 4.738742 2.502602 4.302423 42 H 6.196427 7.013975 4.498291 5.230513 4.220473 43 H 6.849892 5.676917 6.556551 8.259596 9.368171 44 H 7.089122 8.242358 3.652966 4.475312 6.711780 45 H 7.968146 6.712024 7.407141 9.221837 11.202932 46 H 5.510586 4.979411 4.222077 5.847598 9.407370 47 H 9.698069 8.517398 8.749453 10.635292 13.285133 48 H 7.819055 7.243691 6.302703 7.904242 11.831318 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422341 4.165623 9.274285 0.000000 45 H 11.588953 9.326904 2.285510 10.236699 0.000000 46 H 8.331788 7.907893 4.774905 7.380355 4.298010 47 H 13.104232 11.229850 4.720163 11.421569 2.460729 48 H 10.349793 10.106249 6.331245 8.969438 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574069313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031102429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3595 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000933 -0.000001470 -0.000001038 2 9 0.000000610 -0.000000838 0.000000746 3 9 -0.000000451 0.000000923 0.000001974 4 8 -0.000000419 0.000000659 0.000000584 5 7 0.000000495 -0.000000381 0.000001842 6 7 0.000000068 -0.000000223 -0.000001140 7 7 0.000000012 0.000000460 0.000002521 8 7 0.000000540 0.000000093 0.000003517 9 7 -0.000000538 0.000000705 -0.000002460 10 6 -0.000000077 0.000000144 0.000000254 11 6 0.000000012 -0.000000251 -0.000000441 12 6 0.000000271 -0.000000495 0.000000983 13 6 -0.000000251 0.000000216 0.000000924 14 6 -0.000000345 0.000000533 -0.000001034 15 6 0.000000296 -0.000000424 -0.000000929 16 6 0.000000204 -0.000000124 0.000000723 17 6 -0.000000520 0.000000960 0.000001226 18 6 0.000000358 -0.000000673 -0.000001421 19 6 0.000000214 0.000000009 0.000001494 20 6 -0.000000601 0.000001262 0.000001409 21 6 0.000000334 -0.000000835 0.000002165 22 6 0.000000768 -0.000001261 -0.000001474 23 6 -0.000000664 0.000000667 0.000001577 24 6 0.000000133 -0.000000357 -0.000001623 25 6 -0.000000296 -0.000000100 0.000002292 26 6 0.000000419 -0.000000766 -0.000002052 27 6 -0.000000219 0.000000303 -0.000001446 28 6 0.000000315 -0.000000464 -0.000002358 29 6 -0.000000478 0.000000603 -0.000001645 30 6 -0.000000244 0.000000172 -0.000002019 31 6 -0.000000474 0.000000416 -0.000002249 32 1 0.000000349 -0.000000528 -0.000000532 33 1 0.000000444 -0.000000663 0.000000672 34 1 0.000000782 -0.000000959 0.000000843 35 1 -0.000000615 0.000000836 -0.000001055 36 1 -0.000000495 0.000000736 -0.000000738 37 1 -0.000000270 0.000000292 -0.000001651 38 1 -0.000000422 0.000000620 0.000000931 39 1 -0.000000898 0.000001371 0.000000964 40 1 0.000000254 -0.000000361 0.000001421 41 1 -0.000001099 0.000001749 0.000001646 42 1 0.000000879 -0.000001120 0.000002349 43 1 0.000001072 -0.000001794 -0.000001644 44 1 -0.000000285 0.000000711 0.000003287 45 1 0.000000775 -0.000001269 -0.000002289 46 1 -0.000000478 0.000000620 -0.000001040 47 1 0.000000403 -0.000000806 -0.000002660 48 1 -0.000000801 0.000001104 -0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001115 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 0.000000055 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.82D-12 DEPred=-1.68D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.19852661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 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2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12567 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 -0.00001 -0.00001 -2.84975 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 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3.13563 0.00000 0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00001 -0.00001 -3.12577 D87 3.12984 0.00000 0.00000 0.00001 0.00001 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96343 -0.00000 0.00000 -0.00005 -0.00005 -2.96348 D90 0.18050 -0.00000 0.00000 -0.00005 -0.00005 0.18045 D91 0.19370 -0.00000 0.00000 -0.00005 -0.00005 0.19365 D92 -2.94555 -0.00000 0.00000 -0.00005 -0.00005 -2.94560 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13930 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 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0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.313777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645131 2.625602 2 9 0 -3.560384 -0.997024 1.758464 3 9 0 -6.956535 -0.901358 -1.468949 4 8 0 -0.770051 0.266341 -1.211779 5 7 0 -2.127421 1.985371 0.758448 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847162 2.694292 -0.356560 8 7 0 -3.715143 3.485891 0.629597 9 7 0 8.604807 0.948079 -1.738065 10 6 0 -1.495739 -0.219739 -0.106951 11 6 0 -0.874990 -1.587782 0.300827 12 6 0 -1.371152 0.792304 1.060045 13 6 0 -2.971507 -0.418695 -0.465823 14 6 0 -0.802826 -2.540053 -0.894126 15 6 0 0.486436 -1.413594 0.912337 16 6 0 -3.933701 -0.792076 0.472929 17 6 0 -3.419117 -0.217998 -1.772634 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274919 -0.960550 0.168007 20 6 0 -4.754758 -0.376490 -2.130784 21 6 0 -3.248286 2.459366 1.322255 22 6 0 2.407036 -1.242424 2.403199 23 6 0 -5.662747 -0.745293 -1.148044 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827863 3.582709 -0.387813 26 6 0 5.135990 -0.650109 1.222207 27 6 0 3.975507 -0.100877 -0.826455 28 6 0 6.337637 -0.258589 0.653767 29 6 0 5.172017 0.291827 -1.406250 30 6 0 6.360801 0.216226 -0.666402 31 6 0 7.597644 0.619459 -1.257424 32 1 0 -1.535685 -2.012693 1.063685 33 1 0 -0.318986 1.059885 1.182466 34 1 0 -1.749378 0.384427 1.996086 35 1 0 -0.130767 -2.138340 -1.653805 36 1 0 -1.793454 -2.675382 -1.336233 37 1 0 -0.427950 -3.516436 -0.576270 38 1 0 -0.979134 1.217328 -1.286369 39 1 0 -2.686994 0.064210 -2.521123 40 1 0 -5.989052 -1.246858 0.931379 41 1 0 -5.092925 -0.218763 -3.149163 42 1 0 -3.672772 2.036705 2.221841 43 1 0 3.089897 -1.218571 3.241062 44 1 0 -2.894440 4.325750 -1.170339 45 1 0 5.135244 -1.030735 2.238687 46 1 0 3.048584 -0.045161 -1.387244 47 1 0 7.260729 -0.322553 1.220860 48 1 0 5.194290 0.658943 -2.427384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550894 4.266661 6.300971 0.000000 5 N 4.998581 3.456601 6.051020 2.946067 0.000000 6 N 2.562269 5.329832 8.685253 3.058430 4.811633 7 N 5.874074 4.586314 6.346007 2.790433 1.350688 8 N 7.092963 4.625453 5.844525 4.736004 2.188384 9 N 9.346486 12.806288 15.673168 9.414336 11.067487 10 C 3.817425 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594501 2.912425 6.360881 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952462 4.125688 6.394050 2.824504 4.996500 15 C 1.749860 4.155264 7.831393 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737267 3.325414 17 C 6.230559 3.618770 3.615596 2.750762 3.595788 18 C 2.537307 6.249445 9.941112 4.299883 5.628187 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389888 4.115561 2.358248 4.139527 4.563874 21 C 5.881046 3.497759 5.730305 4.168013 1.341226 22 C 1.713114 6.007163 10.138359 5.043642 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856930 24 C 3.976587 7.616410 11.075405 5.078022 6.588551 25 C 7.018627 5.110484 6.190448 3.988961 2.087109 26 C 4.704941 8.719796 12.390908 6.453332 7.740669 27 C 4.966003 8.017141 10.980123 4.775317 6.641542 28 C 6.079132 9.986815 13.477911 7.367160 8.758055 29 C 6.285010 9.377173 12.187263 5.945304 7.799731 30 C 6.760639 10.285032 13.388223 7.151854 8.786922 31 C 8.185520 11.670912 14.634949 8.375267 10.025285 32 H 2.798284 2.369327 6.085631 3.310276 4.053127 33 H 3.249180 3.881921 7.411716 2.562339 2.075271 34 H 3.285812 2.290112 6.385467 3.356103 2.058564 35 H 4.398232 4.970761 6.939409 2.527165 5.177894 36 H 4.823028 3.939046 5.460968 3.117142 5.120726 37 H 3.893265 4.648717 7.089283 3.851014 5.910969 38 H 5.148865 4.564780 6.344406 0.976553 2.467738 39 H 6.424225 4.494874 4.502040 2.330216 3.841818 40 H 6.966791 2.577773 2.610933 5.841306 5.038789 41 H 8.342798 5.199921 2.600403 4.761935 5.377904 42 H 5.774121 3.070971 5.747804 4.832155 2.128911 43 H 2.450278 6.817141 11.100253 6.077167 6.606740 44 H 7.961940 6.111735 6.626647 4.581872 3.128245 45 H 4.438191 8.708944 12.648099 6.961368 8.002144 46 H 4.890285 7.381056 10.042019 3.835335 5.959705 47 H 6.784024 10.855433 14.481045 8.411775 9.678724 48 H 7.108609 9.844180 12.288030 6.099607 8.094220 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686509 12.799511 0.000000 10 C 3.187330 2.945739 4.381774 10.297833 0.000000 11 C 2.482803 4.439982 5.823806 10.022686 1.556649 12 C 3.560168 2.418867 3.596525 10.362116 1.549720 13 C 4.629039 3.311613 4.122952 11.725942 1.531752 14 C 3.005536 5.364511 6.864060 10.068905 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286411 12.850324 2.570504 17 C 5.439019 3.599687 4.424607 12.080384 2.544383 18 C 1.375573 5.977274 7.784104 6.859462 4.378855 19 C 6.829909 5.038111 4.734639 14.139405 3.860907 20 C 6.781397 4.586032 4.859886 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334721 3.505945 22 C 2.314529 6.419673 7.936227 7.769217 4.751673 23 C 7.359308 5.197680 4.985587 14.379803 4.327128 24 C 2.448262 6.698678 8.664253 5.391958 5.478791 25 C 6.425600 1.323645 1.353426 11.809759 4.038817 26 C 3.733891 7.902021 9.787760 4.832195 6.777294 27 C 2.826343 6.475897 8.609941 4.833401 5.519633 28 C 4.869046 8.759635 10.727539 3.509554 7.870323 29 C 4.210434 7.492834 9.660659 3.510672 6.812404 30 C 5.062384 8.579480 10.672159 2.592225 7.888491 31 C 6.457100 9.711892 11.821862 1.163351 9.204209 32 H 3.327824 4.926441 5.930674 10.929115 2.141651 33 H 2.984710 2.715733 4.210113 9.390212 2.164435 34 H 4.006462 3.298482 3.917985 11.021377 2.202751 35 H 2.762020 5.289914 7.049372 9.265168 2.817257 36 H 4.038942 5.458575 6.746751 11.018837 2.762237 37 H 3.254811 6.374605 7.828942 10.142601 3.496949 38 H 3.747768 1.949215 4.037703 9.598356 1.929525 39 H 5.196230 3.508273 4.763614 11.353377 2.707017 40 H 7.574471 5.860606 5.259339 14.997480 4.724718 41 H 7.517728 5.178755 5.468251 13.819573 4.711136 42 H 6.390447 3.226984 2.153410 12.946231 3.905673 43 H 3.358200 7.254511 8.675268 7.739530 5.764973 44 H 7.139379 2.102542 2.149113 11.998485 4.873257 45 H 4.092926 8.328573 10.065706 5.636323 7.080231 46 H 2.449506 5.703967 7.892020 5.655194 4.724458 47 H 5.836264 9.723337 11.632868 3.489454 8.857166 48 H 4.844463 7.616627 9.834367 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.391998 5.858031 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736302 4.795442 2.440053 4.672054 6.148681 21 C 4.801589 2.524179 3.399569 5.990560 5.395924 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072635 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511377 6.978105 5.317743 3.577391 25 C 5.569732 3.464774 4.004742 6.468798 6.134983 26 C 6.153052 6.667064 8.284595 6.581815 4.721999 27 C 5.197016 5.739636 6.963625 5.365317 4.113421 28 C 7.342569 7.790691 9.377595 7.654232 5.969711 29 C 6.558455 7.010431 8.228379 6.631784 5.498997 30 C 7.519751 7.943273 9.356033 7.678964 6.297372 31 C 8.893008 9.264979 10.649477 8.982338 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088848 2.863495 4.219226 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416606 2.705443 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602693 4.903388 40 H 5.164054 5.049726 3.426894 5.648164 6.477662 41 H 5.618507 5.708878 3.426470 5.373875 7.003762 42 H 4.965359 2.862823 3.707331 6.236390 5.560430 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979107 45 H 6.339442 6.858998 8.567870 6.881369 4.849454 46 H 4.541332 5.121000 6.101643 4.615301 3.704765 47 H 8.284757 8.705064 10.370767 8.626204 6.868523 48 H 7.023324 7.435387 8.466952 6.967773 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095828 6.828485 4.139488 4.715402 22 C 6.643320 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227314 9.083149 25 C 4.593746 4.088116 7.273508 5.190205 4.735624 26 C 9.101696 9.074450 2.508411 10.468751 10.447215 27 C 8.044982 7.455832 2.477827 9.343360 8.831464 28 C 10.286773 10.054020 3.777594 11.643890 11.437170 29 C 9.360569 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267277 11.724804 11.227261 31 C 11.745572 11.060551 5.696125 13.047266 12.423224 32 H 2.754883 3.848759 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599310 5.447253 5.719866 34 H 2.911260 4.165837 4.695160 4.192884 5.161623 35 H 4.560453 3.809866 4.072292 5.582875 4.971209 36 H 3.376472 2.978583 5.339537 4.162209 3.832171 37 H 4.562154 4.610646 4.326326 5.529884 5.567499 38 H 3.982751 2.872305 4.854443 5.031117 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335983 4.593894 7.095306 3.970976 5.093088 43 H 7.561441 8.276808 2.219177 8.915177 9.544864 44 H 5.474719 4.613426 7.991499 5.950028 5.147262 45 H 9.242328 9.483055 2.740984 10.614337 10.832011 46 H 7.264326 6.481477 2.664157 8.516892 7.845685 47 H 11.229208 11.091936 4.655977 12.595953 12.474308 48 H 9.686976 8.682655 4.627605 10.907024 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844015 2.536932 9.742248 0.000000 25 C 2.088776 7.646949 5.229352 7.989409 0.000000 26 C 8.942870 3.031958 11.056214 1.403336 9.161434 27 C 7.959584 3.767478 9.665124 1.403399 7.749004 28 C 9.986194 4.413396 12.144654 2.424900 9.992340 29 C 9.112873 4.950853 10.887350 2.425464 8.710063 30 C 10.065833 5.213671 12.071546 2.799734 9.789912 31 C 11.299300 6.618850 13.330884 4.228608 10.873282 32 H 4.795745 4.234698 4.850844 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611371 3.889072 34 H 2.646912 4.481983 5.145510 5.960043 4.132204 35 H 6.301965 4.868510 5.727057 4.860585 6.450385 36 H 5.962359 5.803520 4.328058 6.373981 6.413517 37 H 6.875238 4.699522 5.950568 5.373739 7.496197 38 H 3.673775 5.579376 5.080083 5.528074 3.133725 39 H 4.563263 7.204539 3.375758 7.307361 4.117121 40 H 4.626087 8.524117 2.163803 9.959941 5.920988 41 H 5.528893 9.387547 2.146254 9.745195 5.216010 42 H 1.080780 6.910112 4.801629 8.229444 3.148697 43 H 7.575064 1.081149 9.802908 2.946122 8.440433 44 H 3.133947 8.478230 5.777500 8.570715 1.081153 45 H 9.127115 2.741349 11.320249 2.164144 9.570446 46 H 7.298261 4.026472 8.742693 2.147549 6.978032 47 H 10.871465 5.079608 13.145594 3.409910 10.937028 48 H 9.411610 5.892242 11.021971 3.410703 8.778565 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131958 8.076764 7.510303 8.385450 33 H 5.716854 4.881168 6.806506 6.119025 6.982094 34 H 7.005530 6.401295 8.222841 7.712988 8.537690 35 H 6.182637 4.658030 7.120295 5.838365 6.975629 36 H 7.659278 6.337891 8.712958 7.571460 8.677670 37 H 6.512125 5.578447 7.609187 6.822855 7.747776 38 H 6.868406 5.147587 7.712171 6.221541 7.433788 39 H 8.701830 6.876633 9.572257 7.940957 9.237191 40 H 11.144830 10.183108 12.369357 11.506585 12.538437 41 H 11.132189 9.361909 12.046644 10.424370 11.727795 42 H 9.263505 8.506323 10.389202 9.717918 10.598523 43 H 2.930089 4.310248 4.261864 5.311689 5.293934 44 H 9.745320 8.179820 10.467797 9.021968 10.139114 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295786 3.306842 0.000000 34 H 9.899868 2.580935 1.778832 0.000000 35 H 8.215285 3.061753 4.278843 4.722919 0.000000 36 H 9.952633 2.503039 4.740265 4.524237 1.775893 37 H 9.054267 2.485512 4.903849 4.855916 1.774415 38 H 8.597639 4.033056 2.560415 3.472969 3.480696 39 H 10.376850 4.299987 4.507260 4.624591 3.483930 40 H 13.887847 4.520673 6.126480 4.665782 6.465093 41 H 12.858143 5.798295 6.571792 6.165771 5.526653 42 H 11.880073 4.722933 3.644497 2.545669 6.708013 43 H 6.628312 5.173742 4.587991 5.247681 5.931136 44 H 11.127803 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844426 5.935901 7.032750 6.641473 46 H 4.599187 5.558215 4.377792 5.886588 3.815851 47 H 2.672599 8.958693 7.704848 9.070989 8.136031 48 H 2.673289 8.038518 6.602120 8.237535 6.064606 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659052 2.402309 0.000000 40 H 4.978533 6.192726 6.007487 4.954014 0.000000 41 H 4.495353 6.265495 4.738739 2.502601 4.302423 42 H 6.196410 7.013963 4.498289 5.230506 4.220454 43 H 6.849894 5.676923 6.556542 8.259587 9.368177 44 H 7.089114 8.242353 3.652965 4.475307 6.711766 45 H 7.968173 6.712065 7.407119 9.221828 11.202934 46 H 5.510535 4.979329 4.222151 5.847606 9.407388 47 H 9.698080 8.517414 8.749444 10.635282 13.285136 48 H 7.819009 7.243618 6.302767 7.904248 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422332 4.165623 9.274279 0.000000 45 H 11.588947 9.326876 2.285494 10.236661 0.000000 46 H 8.331787 7.907989 4.774916 7.380478 4.298010 47 H 13.104223 11.229849 4.720160 11.421559 2.460728 48 H 10.349789 10.106350 6.331257 8.969570 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571593620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028626323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000803 -0.000001320 -0.000001155 2 9 0.000000561 -0.000000851 0.000000656 3 9 -0.000000655 0.000000896 0.000001926 4 8 -0.000000382 0.000000644 0.000000266 5 7 0.000000140 -0.000000297 0.000001677 6 7 0.000000081 -0.000000140 -0.000000957 7 7 -0.000000196 -0.000000145 0.000001676 8 7 -0.000000024 -0.000000573 0.000002628 9 7 -0.000000606 0.000000677 -0.000002447 10 6 -0.000000036 0.000000007 0.000000641 11 6 0.000000143 -0.000000027 -0.000000537 12 6 0.000000512 -0.000000515 0.000000829 13 6 -0.000000118 0.000000370 0.000000708 14 6 -0.000000381 0.000000387 -0.000001003 15 6 0.000000305 -0.000000597 -0.000000853 16 6 0.000000189 -0.000000207 0.000001261 17 6 -0.000000648 0.000001016 0.000001023 18 6 0.000000352 -0.000000602 -0.000001383 19 6 -0.000000119 0.000000029 0.000001221 20 6 -0.000000876 0.000001160 0.000001510 21 6 0.000000889 -0.000000516 0.000002743 22 6 0.000000875 -0.000001396 -0.000001468 23 6 -0.000000085 0.000000781 0.000001614 24 6 0.000000175 -0.000000375 -0.000001660 25 6 0.000000308 0.000000679 0.000003505 26 6 0.000000443 -0.000000772 -0.000002148 27 6 -0.000000326 0.000000352 -0.000001358 28 6 0.000000146 -0.000000547 -0.000002252 29 6 -0.000000462 0.000000587 -0.000001568 30 6 -0.000000203 0.000000182 -0.000002089 31 6 -0.000000342 0.000000511 -0.000002313 32 1 0.000000325 -0.000000533 -0.000000467 33 1 0.000000422 -0.000000587 0.000000705 34 1 0.000000640 -0.000001074 0.000000805 35 1 -0.000000601 0.000000871 -0.000001045 36 1 -0.000000530 0.000000712 -0.000000767 37 1 -0.000000272 0.000000301 -0.000001678 38 1 -0.000000378 0.000000721 0.000001065 39 1 -0.000000834 0.000001354 0.000001012 40 1 0.000000346 -0.000000361 0.000001474 41 1 -0.000001072 0.000001747 0.000001694 42 1 0.000000747 -0.000001048 0.000002384 43 1 0.000001142 -0.000001758 -0.000001707 44 1 -0.000000308 0.000000625 0.000003271 45 1 0.000000743 -0.000001332 -0.000002271 46 1 -0.000000451 0.000000648 -0.000001069 47 1 0.000000439 -0.000000828 -0.000002648 48 1 -0.000000822 0.000001146 -0.000001450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000057 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= 2.27D-12 DEPred=-2.31D-11 R=-9.83D-02 Trust test=-9.83D-02 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.55685654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -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 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.931939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645151 2.625602 2 9 0 -3.560378 -0.997017 1.758472 3 9 0 -6.956545 -0.901350 -1.468924 4 8 0 -0.770053 0.266314 -1.211796 5 7 0 -2.127404 1.985370 0.758421 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847145 2.694277 -0.356597 8 7 0 -3.715105 3.485912 0.629570 9 7 0 8.604791 0.948134 -1.738045 10 6 0 -1.495739 -0.219751 -0.106959 11 6 0 -0.874994 -1.587793 0.300830 12 6 0 -1.371143 0.792301 1.060027 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802834 -2.540075 -0.894115 15 6 0 0.486433 -1.413605 0.912339 16 6 0 -3.933700 -0.792074 0.472937 17 6 0 -3.419125 -0.218013 -1.772633 18 6 0 2.652039 -0.969283 1.079841 19 6 0 -5.274921 -0.960542 0.168023 20 6 0 -4.754769 -0.376499 -2.130774 21 6 0 -3.248254 2.459389 1.322236 22 6 0 2.407035 -1.242443 2.403199 23 6 0 -5.662754 -0.745290 -1.148027 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827830 3.582711 -0.387845 26 6 0 5.135991 -0.650156 1.222193 27 6 0 3.975491 -0.100818 -0.826431 28 6 0 6.337636 -0.258622 0.653758 29 6 0 5.171998 0.291900 -1.406221 30 6 0 6.360790 0.216253 -0.666389 31 6 0 7.597630 0.619501 -1.257407 32 1 0 -1.535690 -2.012696 1.063692 33 1 0 -0.318975 1.059876 1.182445 34 1 0 -1.749372 0.384434 1.996071 35 1 0 -0.130773 -2.138371 -1.653797 36 1 0 -1.793463 -2.675403 -1.336221 37 1 0 -0.427962 -3.516457 -0.576251 38 1 0 -0.979127 1.217303 -1.286389 39 1 0 -2.687004 0.064187 -2.521126 40 1 0 -5.989051 -1.246841 0.931401 41 1 0 -5.092941 -0.218777 -3.149152 42 1 0 -3.672739 2.036743 2.221829 43 1 0 3.089898 -1.218591 3.241060 44 1 0 -2.894404 4.325746 -1.170379 45 1 0 5.135251 -1.030832 2.238655 46 1 0 3.048562 -0.045067 -1.387208 47 1 0 7.260733 -0.322623 1.220837 48 1 0 5.194264 0.659062 -2.427339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998595 3.456609 6.051019 2.946066 0.000000 6 N 2.562269 5.329822 8.685254 3.058427 4.811615 7 N 5.874089 4.586320 6.346005 2.790429 1.350688 8 N 7.092976 4.625474 5.844543 4.736008 2.188384 9 N 9.346484 12.806270 15.673168 9.414325 11.067439 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395155 3.813845 12 C 3.594515 2.912427 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952455 4.125687 6.394058 2.824503 4.996500 15 C 1.749860 4.155258 7.831394 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230565 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249435 9.941112 4.299886 5.628175 19 C 6.549092 2.338913 2.347543 4.868564 4.351302 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881058 3.497779 5.730319 4.168017 1.341225 22 C 1.713114 6.007157 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616398 11.075405 5.078020 6.588528 25 C 7.018641 5.110500 6.190463 3.988964 2.087109 26 C 4.704941 8.719790 12.390909 6.453338 7.740671 27 C 4.966001 8.017120 10.980121 4.775299 6.641480 28 C 6.079131 9.986806 13.477912 7.367163 8.758045 29 C 6.285008 9.377152 12.187261 5.945287 7.799666 30 C 6.760637 10.285016 13.388223 7.151846 8.786882 31 C 8.185519 11.670895 14.634949 8.375258 10.025240 32 H 2.798282 2.369322 6.085631 3.310276 4.053128 33 H 3.249195 3.881921 7.411714 2.562344 2.075272 34 H 3.285827 2.290109 6.385458 3.356103 2.058563 35 H 4.398226 4.970760 6.939421 2.527163 5.177892 36 H 4.823022 3.939047 5.460979 3.117138 5.120728 37 H 3.893253 4.648714 7.089291 3.851013 5.910969 38 H 5.148876 4.564783 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330215 3.841813 40 H 6.966786 2.577772 2.610933 5.841307 5.038792 41 H 8.342803 5.199921 2.600402 4.761935 5.377899 42 H 5.774133 3.070997 5.747820 4.832162 2.128912 43 H 2.450279 6.817135 11.100253 6.077179 6.606747 44 H 7.961955 6.111750 6.626662 4.581874 3.128245 45 H 4.438191 8.708943 12.648101 6.961381 8.002170 46 H 4.890283 7.381030 10.042015 3.835303 5.959616 47 H 6.784024 10.855428 14.481048 8.411783 9.678728 48 H 7.108606 9.844154 12.288027 6.099580 8.094132 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686457 12.799443 0.000000 10 C 3.187323 2.945737 4.381781 10.297819 0.000000 11 C 2.482803 4.439979 5.823812 10.022687 1.556649 12 C 3.560152 2.418867 3.596525 10.362082 1.549719 13 C 4.629036 3.311612 4.122965 11.725934 1.531752 14 C 3.005543 5.364508 6.864070 10.068923 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498525 4.146864 4.286430 12.850312 2.570504 17 C 5.439021 3.599682 4.424618 12.080382 2.544383 18 C 1.375573 5.977263 7.784088 6.859462 4.378853 19 C 6.829906 5.038113 4.734660 14.139397 3.860908 20 C 6.781400 4.586028 4.859899 13.430812 3.839489 21 C 6.055162 2.199263 1.323437 12.334661 3.505952 22 C 2.314530 6.419680 7.936227 7.769214 4.751677 23 C 7.359308 5.197678 4.985605 14.379800 4.327128 24 C 2.448262 6.698655 8.664223 5.391958 5.478784 25 C 6.425583 1.323645 1.353425 11.809694 4.038823 26 C 3.733888 7.902025 9.787756 4.832195 6.777295 27 C 2.826347 6.475830 8.609868 4.833400 5.519613 28 C 4.869044 8.759627 10.727522 3.509554 7.870321 29 C 4.210437 7.492763 9.660578 3.510671 6.812384 30 C 5.062384 8.579439 10.672106 2.592225 7.888479 31 C 6.457101 9.711844 11.821800 1.163351 9.204196 32 H 3.327824 4.926441 5.930683 10.929117 2.141651 33 H 2.984690 2.715736 4.210110 9.390172 2.164436 34 H 4.006449 3.298482 3.917984 11.021346 2.202749 35 H 2.762027 5.289910 7.049380 9.265186 2.817258 36 H 4.038947 5.458572 6.746766 11.018854 2.762237 37 H 3.254823 6.374602 7.828952 10.142630 3.496949 38 H 3.747758 1.949210 4.037705 9.598329 1.929526 39 H 5.196234 3.508265 4.763620 11.353379 2.707017 40 H 7.574466 5.860609 5.259361 14.997468 4.724718 41 H 7.517733 5.178749 5.468262 13.819579 4.711137 42 H 6.390433 3.226984 2.153410 12.946174 3.905682 43 H 3.358199 7.254520 8.675269 7.739523 5.764978 44 H 7.139362 2.102542 2.149113 11.998416 4.873261 45 H 4.092919 8.328603 10.065731 5.636324 7.080239 46 H 2.449514 5.703868 7.891920 5.655193 4.724428 47 H 5.836261 9.723345 11.632866 3.489455 8.857168 48 H 4.844468 7.616529 9.834258 3.491472 7.135308 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837534 4.485192 17 C 3.556424 3.638534 1.395847 3.606764 4.887933 18 C 3.664611 4.391988 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736305 4.795439 2.440053 4.672063 6.148684 21 C 4.801595 2.524180 3.399582 5.990569 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519528 24 C 4.923101 5.511358 6.978101 5.317750 3.577390 25 C 5.569736 3.464775 4.004753 6.468805 6.134982 26 C 6.153049 6.667065 8.284596 6.581807 4.721997 27 C 5.197020 5.739588 6.963613 5.365347 4.113424 28 C 7.342566 7.790684 9.377594 7.654231 5.969709 29 C 6.558459 7.010383 8.228367 6.631814 5.498999 30 C 7.519752 7.943244 9.356026 7.678979 6.297372 31 C 8.893009 9.264947 10.649469 8.982355 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863489 4.219225 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738430 3.884109 2.130352 3.602700 4.903392 40 H 5.164053 5.049724 3.426894 5.648168 6.477658 41 H 5.618511 5.708875 3.426470 5.373885 7.003766 42 H 4.965368 2.862825 3.707346 6.236403 5.560430 43 H 4.949912 5.357376 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797097 7.182651 6.979106 45 H 6.339434 6.859019 8.567874 6.881346 4.849448 46 H 4.541340 5.120931 6.101624 4.615350 3.704770 47 H 8.284753 8.705067 10.370769 8.626195 6.868520 48 H 7.023330 7.435324 8.466935 6.967815 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429745 4.095837 6.828470 4.139506 4.715413 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083152 25 C 4.593761 4.088125 7.273494 5.190221 4.735635 26 C 9.101693 9.074455 2.508410 10.468749 10.447220 27 C 8.044967 7.455828 2.477827 9.343350 8.831463 28 C 10.286769 10.054024 3.777593 11.643887 11.437174 29 C 9.360554 8.614039 3.757829 10.638843 9.975592 30 C 10.406312 9.851858 4.267277 11.724797 11.227263 31 C 11.745561 11.060550 5.696124 13.047259 12.423226 32 H 2.754880 3.848759 4.315791 3.986364 4.821226 33 H 4.123028 4.469498 3.599296 5.447251 5.719866 34 H 2.911253 4.165830 4.695151 4.192876 5.161616 35 H 4.560457 3.809876 4.072295 5.582882 4.971221 36 H 3.376478 2.978591 5.339540 4.162218 3.832181 37 H 4.562156 4.610653 4.326331 5.529888 5.567507 38 H 3.982754 2.872308 4.854438 5.031121 4.184335 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336005 4.593906 7.095291 3.970998 5.093101 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474733 4.613435 7.991486 5.950044 5.147273 45 H 9.242329 9.483061 2.740982 10.614337 10.832015 46 H 7.264306 6.481469 2.664158 8.516878 7.845681 47 H 11.229207 11.091942 4.655976 12.595952 12.474314 48 H 9.686957 8.682648 4.627605 10.907010 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711897 8.830621 0.000000 24 C 7.843986 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229366 7.989380 0.000000 26 C 8.942865 3.031959 11.056215 1.403336 9.161432 27 C 7.959517 3.767475 9.665119 1.403399 7.748930 28 C 9.986177 4.413396 12.144654 2.424900 9.992325 29 C 9.112800 4.950849 10.887345 2.425463 8.709982 30 C 10.065784 5.213669 12.071544 2.799734 9.789861 31 C 11.299245 6.618847 13.330882 4.228608 10.873223 32 H 4.795754 4.234697 4.850843 5.688860 5.923273 33 H 3.249439 3.771212 6.102926 4.611348 3.889070 34 H 2.646911 4.481987 5.145501 5.960027 4.132204 35 H 6.301972 4.868508 5.727067 4.860593 6.450390 36 H 5.962373 5.803518 4.328068 6.373988 6.413527 37 H 6.875248 4.699518 5.950575 5.373752 7.496203 38 H 3.673777 5.579382 5.080087 5.528062 3.133727 39 H 4.563268 7.204547 3.375758 7.307365 4.117127 40 H 4.626105 8.524111 2.163803 9.959933 5.921005 41 H 5.528901 9.387553 2.146254 9.745201 5.216019 42 H 1.080780 6.910110 4.801645 8.229417 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478234 5.777514 8.570687 1.081153 45 H 9.127137 2.741353 11.320250 2.164144 9.570473 46 H 7.298169 4.026468 8.742686 2.147550 6.977929 47 H 10.871462 5.079609 13.145596 3.409910 10.937030 48 H 9.411514 5.892237 11.021964 3.410703 8.778454 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076762 7.510307 8.385451 33 H 5.716856 4.881109 6.806498 6.118967 6.982059 34 H 7.005533 6.401253 8.222836 7.712945 8.537665 35 H 6.182629 4.658064 7.120293 5.838398 6.975645 36 H 7.659271 6.337917 8.712956 7.571488 8.677684 37 H 6.512115 5.578492 7.609186 6.822902 7.747800 38 H 6.868410 5.147547 7.712168 6.221501 7.433767 39 H 8.701837 6.876631 9.572263 7.940956 9.237194 40 H 11.144825 10.183095 12.369351 11.506572 12.538427 41 H 11.132196 9.361912 12.046651 10.424374 11.727802 42 H 9.263500 8.506261 10.389185 9.717850 10.598477 43 H 2.930092 4.310241 4.261863 5.311680 5.293928 44 H 9.745319 8.179744 10.467782 9.021883 10.139061 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295748 3.306841 0.000000 34 H 9.899840 2.580934 1.778833 0.000000 35 H 8.215303 3.061753 4.278840 4.722917 0.000000 36 H 9.952649 2.503040 4.740265 4.524236 1.775893 37 H 9.054294 2.485512 4.903847 4.855915 1.774415 38 H 8.597614 4.033055 2.560416 3.472966 3.480695 39 H 10.376852 4.299987 4.507261 4.624584 3.483940 40 H 13.887836 4.520670 6.126477 4.665774 6.465098 41 H 12.858149 5.798296 6.571792 6.165763 5.526666 42 H 11.880020 4.722946 3.644492 2.545670 6.708024 43 H 6.628306 5.173742 4.587997 5.247688 5.931134 44 H 11.127740 6.856604 4.778548 5.183767 7.046712 45 H 4.583596 6.844418 5.935926 7.032771 6.641449 46 H 4.599187 5.558223 4.377707 5.886529 3.815909 47 H 2.672600 8.958689 7.704853 9.070994 8.136021 48 H 2.673289 8.038524 6.602045 8.237479 6.064654 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115730 4.659059 2.402311 0.000000 40 H 4.978540 6.192728 6.007490 4.954014 0.000000 41 H 4.495364 6.265505 4.738742 2.502602 4.302423 42 H 6.196429 7.013976 4.498291 5.230514 4.220477 43 H 6.849892 5.676917 6.556550 8.259595 9.368171 44 H 7.089123 8.242358 3.652966 4.475311 6.711783 45 H 7.968151 6.712031 7.407136 9.221836 11.202931 46 H 5.510578 4.979399 4.222087 5.847600 9.407372 47 H 9.698071 8.517402 8.749449 10.635290 13.285132 48 H 7.819049 7.243681 6.302710 7.904244 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995981 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422342 4.165623 9.274284 0.000000 45 H 11.588953 9.326896 2.285506 10.236689 0.000000 46 H 8.331788 7.907906 4.774907 7.380370 4.298010 47 H 13.104231 11.229845 4.720162 11.421562 2.460729 48 H 10.349793 10.106261 6.331247 8.969452 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572961071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029994306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2393 720. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000957 -0.000001478 -0.000001040 2 9 0.000000626 -0.000000847 0.000000827 3 9 -0.000000383 0.000000934 0.000001994 4 8 -0.000000430 0.000000607 0.000000570 5 7 0.000000425 -0.000000404 0.000001922 6 7 0.000000064 -0.000000235 -0.000001193 7 7 0.000000140 0.000000553 0.000002369 8 7 0.000000634 -0.000000024 0.000003599 9 7 -0.000000542 0.000000695 -0.000002461 10 6 -0.000000012 0.000000139 0.000000220 11 6 0.000000024 -0.000000271 -0.000000476 12 6 0.000000306 -0.000000566 0.000000978 13 6 -0.000000182 0.000000247 0.000000936 14 6 -0.000000338 0.000000548 -0.000001044 15 6 0.000000278 -0.000000403 -0.000000900 16 6 0.000000098 -0.000000135 0.000000712 17 6 -0.000000571 0.000000972 0.000001145 18 6 0.000000363 -0.000000673 -0.000001415 19 6 0.000000188 0.000000017 0.000001449 20 6 -0.000000612 0.000001249 0.000001444 21 6 0.000000156 -0.000000699 0.000002162 22 6 0.000000747 -0.000001258 -0.000001413 23 6 -0.000000689 0.000000655 0.000001585 24 6 0.000000187 -0.000000352 -0.000001610 25 6 -0.000000376 -0.000000117 0.000002322 26 6 0.000000387 -0.000000769 -0.000002035 27 6 -0.000000238 0.000000292 -0.000001441 28 6 0.000000296 -0.000000465 -0.000002335 29 6 -0.000000468 0.000000609 -0.000001656 30 6 -0.000000224 0.000000187 -0.000002049 31 6 -0.000000457 0.000000428 -0.000002253 32 1 0.000000338 -0.000000538 -0.000000514 33 1 0.000000478 -0.000000654 0.000000674 34 1 0.000000765 -0.000000961 0.000000857 35 1 -0.000000624 0.000000834 -0.000001041 36 1 -0.000000500 0.000000737 -0.000000736 37 1 -0.000000271 0.000000295 -0.000001645 38 1 -0.000000435 0.000000650 0.000000943 39 1 -0.000000876 0.000001377 0.000000965 40 1 0.000000270 -0.000000357 0.000001415 41 1 -0.000001092 0.000001749 0.000001651 42 1 0.000000906 -0.000001113 0.000002309 43 1 0.000001065 -0.000001793 -0.000001659 44 1 -0.000000274 0.000000696 0.000003285 45 1 0.000000775 -0.000001272 -0.000002308 46 1 -0.000000492 0.000000623 -0.000001043 47 1 0.000000418 -0.000000813 -0.000002657 48 1 -0.000000803 0.000001107 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003599 RMS 0.000001115 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 0.000000054 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.05D-11 DEPred=-1.93D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.25495751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.213124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645127 2.625602 2 9 0 -3.560385 -0.997026 1.758463 3 9 0 -6.956533 -0.901359 -1.468953 4 8 0 -0.770051 0.266344 -1.211777 5 7 0 -2.127424 1.985370 0.758452 6 7 0 1.553467 -1.072885 0.258503 7 7 0 -1.847165 2.694294 -0.356556 8 7 0 -3.715148 3.485889 0.629600 9 7 0 8.604809 0.948072 -1.738068 10 6 0 -1.495739 -0.219737 -0.106950 11 6 0 -0.874989 -1.587781 0.300827 12 6 0 -1.371154 0.792304 1.060048 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802825 -2.540050 -0.894127 15 6 0 0.486437 -1.413592 0.912337 16 6 0 -3.933701 -0.792077 0.472928 17 6 0 -3.419116 -0.217997 -1.772635 18 6 0 2.652044 -0.969272 1.079840 19 6 0 -5.274919 -0.960552 0.168005 20 6 0 -4.754756 -0.376489 -2.130785 21 6 0 -3.248290 2.459363 1.322258 22 6 0 2.407037 -1.242421 2.403199 23 6 0 -5.662746 -0.745293 -1.148046 24 6 0 3.938459 -0.572861 0.494676 25 6 0 -2.827867 3.582709 -0.387808 26 6 0 5.135990 -0.650104 1.222208 27 6 0 3.975509 -0.100884 -0.826458 28 6 0 6.337638 -0.258585 0.653768 29 6 0 5.172019 0.291818 -1.406254 30 6 0 6.360803 0.216222 -0.666404 31 6 0 7.597646 0.619453 -1.257426 32 1 0 -1.535684 -2.012693 1.063684 33 1 0 -0.318988 1.059886 1.182468 34 1 0 -1.749380 0.384426 1.996088 35 1 0 -0.130766 -2.138336 -1.653806 36 1 0 -1.793453 -2.675379 -1.336234 37 1 0 -0.427948 -3.516434 -0.576272 38 1 0 -0.979134 1.217331 -1.286366 39 1 0 -2.686993 0.064214 -2.521122 40 1 0 -5.989052 -1.246860 0.931376 41 1 0 -5.092923 -0.218761 -3.149165 42 1 0 -3.672776 2.036701 2.221843 43 1 0 3.089897 -1.218568 3.241063 44 1 0 -2.894444 4.325752 -1.170334 45 1 0 5.135243 -1.030723 2.238691 46 1 0 3.048587 -0.045173 -1.387249 47 1 0 7.260729 -0.322545 1.220862 48 1 0 5.194294 0.658928 -2.427390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266661 6.300970 0.000000 5 N 4.998579 3.456601 6.051019 2.946067 0.000000 6 N 2.562269 5.329833 8.685253 3.058430 4.811635 7 N 5.874072 4.586313 6.346006 2.790433 1.350688 8 N 7.092961 4.625452 5.844523 4.736004 2.188384 9 N 9.346486 12.806291 15.673168 9.414337 11.067494 10 C 3.817424 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594499 2.912425 6.360881 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952462 4.125688 6.394049 2.824504 4.996500 15 C 1.749860 4.155265 7.831393 2.985433 4.290559 16 C 5.230961 1.354241 3.594490 3.737267 3.325414 17 C 6.230559 3.618770 3.615595 2.750761 3.595788 18 C 2.537308 6.249446 9.941112 4.299883 5.628189 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563874 21 C 5.881044 3.497757 5.730304 4.168013 1.341226 22 C 1.713114 6.007165 10.138359 5.043641 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616412 11.075405 5.078023 6.588555 25 C 7.018625 5.110483 6.190446 3.988961 2.087109 26 C 4.704941 8.719797 12.390908 6.453331 7.740670 27 C 4.966003 8.017143 10.980123 4.775319 6.641550 28 C 6.079132 9.986816 13.477911 7.367160 8.758057 29 C 6.285010 9.377176 12.187263 5.945306 7.799739 30 C 6.760639 10.285034 13.388223 7.151855 8.786927 31 C 8.185521 11.670915 14.634949 8.375268 10.025292 32 H 2.798285 2.369327 6.085632 3.310276 4.053126 33 H 3.249178 3.881921 7.411715 2.562339 2.075271 34 H 3.285811 2.290112 6.385467 3.356103 2.058564 35 H 4.398232 4.970760 6.939408 2.527165 5.177894 36 H 4.823028 3.939045 5.460967 3.117142 5.120726 37 H 3.893267 4.648717 7.089282 3.851014 5.910969 38 H 5.148864 4.564780 6.344406 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330216 3.841818 40 H 6.966792 2.577773 2.610933 5.841306 5.038788 41 H 8.342798 5.199921 2.600403 4.761934 5.377903 42 H 5.774119 3.070969 5.747802 4.832155 2.128911 43 H 2.450278 6.817143 11.100253 6.077166 6.606740 44 H 7.961938 6.111734 6.626645 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961366 8.002141 46 H 4.890286 7.381059 10.042019 3.835339 5.959716 47 H 6.784024 10.855434 14.481045 8.411775 9.678724 48 H 7.108609 9.844184 12.288030 6.099610 8.094231 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976993 2.255768 0.000000 9 N 7.602104 10.686516 12.799520 0.000000 10 C 3.187331 2.945739 4.381774 10.297835 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560170 2.418867 3.596525 10.362121 1.549720 13 C 4.629039 3.311613 4.122951 11.725944 1.531752 14 C 3.005535 5.364512 6.864059 10.068903 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146861 4.286409 12.850325 2.570504 17 C 5.439019 3.599687 4.424606 12.080384 2.544383 18 C 1.375573 5.977276 7.784106 6.859463 4.378856 19 C 6.829910 5.038111 4.734637 14.139406 3.860907 20 C 6.781397 4.586032 4.859884 13.430811 3.839489 21 C 6.055181 2.199263 1.323437 12.334729 3.505944 22 C 2.314529 6.419673 7.936228 7.769217 4.751672 23 C 7.359309 5.197680 4.985585 14.379803 4.327128 24 C 2.448262 6.698682 8.664257 5.391958 5.478792 25 C 6.425602 1.323645 1.353426 11.809767 4.038817 26 C 3.733891 7.902021 9.787761 4.832195 6.777294 27 C 2.826343 6.475906 8.609951 4.833401 5.519636 28 C 4.869046 8.759637 10.727542 3.509554 7.870324 29 C 4.210433 7.492843 9.660669 3.510672 6.812406 30 C 5.062384 8.579486 10.672166 2.592225 7.888492 31 C 6.457100 9.711899 11.821870 1.163351 9.204210 32 H 3.327824 4.926441 5.930674 10.929115 2.141651 33 H 2.984713 2.715733 4.210113 9.390218 2.164435 34 H 4.006464 3.298482 3.917984 11.021382 2.202751 35 H 2.762019 5.289915 7.049372 9.265165 2.817257 36 H 4.038941 5.458575 6.746750 11.018835 2.762237 37 H 3.254809 6.374605 7.828942 10.142597 3.496949 38 H 3.747770 1.949216 4.037704 9.598360 1.929525 39 H 5.196230 3.508273 4.763614 11.353377 2.707017 40 H 7.574471 5.860605 5.259336 14.997481 4.724718 41 H 7.517728 5.178755 5.468250 13.819572 4.711136 42 H 6.390450 3.226984 2.153410 12.946239 3.905672 43 H 3.358200 7.254511 8.675268 7.739530 5.764973 44 H 7.139381 2.102542 2.149113 11.998495 4.873257 45 H 4.092926 8.328570 10.065703 5.636323 7.080230 46 H 2.449505 5.703980 7.892033 5.655194 4.724462 47 H 5.836265 9.723337 11.632868 3.489454 8.857166 48 H 4.844462 7.616640 9.834381 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736302 4.795441 2.440053 4.672054 6.148681 21 C 4.801588 2.524179 3.399568 5.990559 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511380 6.978105 5.317742 3.577391 25 C 5.569732 3.464774 4.004741 6.468798 6.134983 26 C 6.153052 6.667065 8.284595 6.581815 4.722000 27 C 5.197015 5.739642 6.963627 5.365313 4.113421 28 C 7.342569 7.790693 9.377595 7.654232 5.969711 29 C 6.558455 7.010438 8.228381 6.631780 5.498997 30 C 7.519751 7.943278 9.356034 7.678962 6.297372 31 C 8.893007 9.264984 10.649478 8.982336 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088848 2.863495 4.219226 3.066963 35 H 2.162769 4.182370 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602693 4.903387 40 H 5.164054 5.049726 3.426894 5.648164 6.477663 41 H 5.618507 5.708878 3.426470 5.373874 7.003761 42 H 4.965358 2.862823 3.707330 6.236388 5.560430 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979108 45 H 6.339442 6.858996 8.567869 6.881371 4.849454 46 H 4.541331 5.121009 6.101645 4.615296 3.704764 47 H 8.284757 8.705064 10.370767 8.626205 6.868523 48 H 7.023323 7.435396 8.466954 6.967768 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429725 4.095827 6.828488 4.139486 4.715401 22 C 6.643321 7.240931 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707174 1.467795 9.227315 9.083149 25 C 4.593745 4.088115 7.273510 5.190204 4.735623 26 C 9.101696 9.074449 2.508411 10.468751 10.447215 27 C 8.044983 7.455833 2.477827 9.343362 8.831464 28 C 10.286774 10.054019 3.777594 11.643891 11.437169 29 C 9.360571 8.614043 3.757830 10.638855 9.975593 30 C 10.406323 9.851858 4.267277 11.724806 11.227261 31 C 11.745574 11.060551 5.696125 13.047268 12.423224 32 H 2.754883 3.848760 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599312 5.447253 5.719866 34 H 2.911260 4.165837 4.695161 4.192884 5.161624 35 H 4.560453 3.809864 4.072292 5.582874 4.971207 36 H 3.376471 2.978583 5.339537 4.162208 3.832170 37 H 4.562154 4.610646 4.326325 5.529884 5.567498 38 H 3.982750 2.872304 4.854443 5.031117 4.184331 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335981 4.593893 7.095308 3.970974 5.093087 43 H 7.561441 8.276808 2.219177 8.915178 9.544864 44 H 5.474718 4.613425 7.991501 5.950026 5.147261 45 H 9.242328 9.483054 2.740984 10.614337 10.832010 46 H 7.264328 6.481478 2.664157 8.516894 7.845685 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686978 8.682656 4.627605 10.907025 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711881 8.830621 0.000000 24 C 7.844019 2.536932 9.742248 0.000000 25 C 2.088776 7.646949 5.229350 7.989412 0.000000 26 C 8.942871 3.031957 11.056214 1.403336 9.161434 27 C 7.959593 3.767479 9.665125 1.403399 7.749013 28 C 9.986196 4.413396 12.144654 2.424900 9.992342 29 C 9.112882 4.950853 10.887350 2.425464 8.710073 30 C 10.065839 5.213671 12.071546 2.799734 9.789919 31 C 11.299308 6.618850 13.330884 4.228608 10.873290 32 H 4.795745 4.234698 4.850844 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611374 3.889072 34 H 2.646912 4.481983 5.145510 5.960046 4.132204 35 H 6.301964 4.868511 5.727055 4.860584 6.450385 36 H 5.962358 5.803520 4.328057 6.373980 6.413517 37 H 6.875238 4.699523 5.950568 5.373737 7.496197 38 H 3.673776 5.579375 5.080083 5.528076 3.133725 39 H 4.563263 7.204538 3.375758 7.307360 4.117121 40 H 4.626085 8.524118 2.163803 9.959942 5.920986 41 H 5.528892 9.387546 2.146254 9.745195 5.216009 42 H 1.080780 6.910112 4.801627 8.229448 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440432 44 H 3.133947 8.478230 5.777498 8.570719 1.081153 45 H 9.127112 2.741348 11.320249 2.164144 9.570444 46 H 7.298272 4.026473 8.742694 2.147549 6.978046 47 H 10.871465 5.079608 13.145594 3.409910 10.937029 48 H 9.411622 5.892242 11.021972 3.410703 8.778579 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510303 8.385450 33 H 5.716855 4.881176 6.806508 6.119033 6.982099 34 H 7.005531 6.401300 8.222843 7.712993 8.537694 35 H 6.182638 4.658027 7.120295 5.838361 6.975627 36 H 7.659278 6.337888 8.712958 7.571457 8.677668 37 H 6.512126 5.578441 7.609186 6.822850 7.747773 38 H 6.868406 5.147592 7.712172 6.221546 7.433791 39 H 8.701829 6.876633 9.572256 7.940957 9.237191 40 H 11.144831 10.183109 12.369358 11.506587 12.538438 41 H 11.132189 9.361908 12.046643 10.424369 11.727794 42 H 9.263506 8.506331 10.389205 9.717927 10.598529 43 H 2.930089 4.310249 4.261864 5.311690 5.293935 44 H 9.745320 8.179830 10.467799 9.021979 10.139121 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295791 3.306842 0.000000 34 H 9.899873 2.580934 1.778833 0.000000 35 H 8.215282 3.061753 4.278844 4.722919 0.000000 36 H 9.952631 2.503039 4.740266 4.524237 1.775893 37 H 9.054263 2.485512 4.903850 4.855916 1.774415 38 H 8.597642 4.033056 2.560415 3.472969 3.480696 39 H 10.376850 4.299987 4.507260 4.624591 3.483929 40 H 13.887848 4.520674 6.126480 4.665782 6.465092 41 H 12.858142 5.798296 6.571791 6.165771 5.526651 42 H 11.880080 4.722932 3.644497 2.545669 6.708012 43 H 6.628312 5.173742 4.587991 5.247681 5.931136 44 H 11.127811 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844427 5.935899 7.032748 6.641475 46 H 4.599187 5.558214 4.377803 5.886595 3.815845 47 H 2.672599 8.958693 7.704849 9.070989 8.136032 48 H 2.673289 8.038517 6.602130 8.237543 6.064601 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659052 2.402308 0.000000 40 H 4.978532 6.192725 6.007486 4.954014 0.000000 41 H 4.495353 6.265494 4.738738 2.502601 4.302423 42 H 6.196408 7.013962 4.498289 5.230506 4.220452 43 H 6.849894 5.676923 6.556541 8.259586 9.368178 44 H 7.089114 8.242353 3.652965 4.475307 6.711764 45 H 7.968175 6.712069 7.407118 9.221827 11.202934 46 H 5.510529 4.979320 4.222159 5.847607 9.407390 47 H 9.698081 8.517415 8.749443 10.635281 13.285137 48 H 7.819004 7.243610 6.302774 7.904249 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430396 7.574255 0.000000 44 H 5.422331 4.165623 9.274278 0.000000 45 H 11.588946 9.326874 2.285493 10.236658 0.000000 46 H 8.331786 7.908000 4.774917 7.380491 4.298010 47 H 13.104222 11.229850 4.720160 11.421559 2.460728 48 H 10.349789 10.106362 6.331258 8.969586 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570981936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028014613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3057 366. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000797 -0.000001321 -0.000001152 2 9 0.000000560 -0.000000844 0.000000627 3 9 -0.000000685 0.000000892 0.000001917 4 8 -0.000000370 0.000000675 0.000000256 5 7 0.000000175 -0.000000329 0.000001693 6 7 0.000000090 -0.000000135 -0.000000946 7 7 -0.000000216 -0.000000152 0.000001708 8 7 -0.000000021 -0.000000523 0.000002601 9 7 -0.000000596 0.000000683 -0.000002451 10 6 -0.000000057 -0.000000006 0.000000670 11 6 0.000000129 -0.000000014 -0.000000531 12 6 0.000000500 -0.000000503 0.000000835 13 6 -0.000000151 0.000000354 0.000000719 14 6 -0.000000378 0.000000381 -0.000001002 15 6 0.000000315 -0.000000608 -0.000000861 16 6 0.000000226 -0.000000211 0.000001256 17 6 -0.000000650 0.000001014 0.000001041 18 6 0.000000340 -0.000000606 -0.000001379 19 6 -0.000000109 0.000000029 0.000001235 20 6 -0.000000871 0.000001162 0.000001506 21 6 0.000000931 -0.000000533 0.000002721 22 6 0.000000883 -0.000001394 -0.000001488 23 6 -0.000000074 0.000000789 0.000001603 24 6 0.000000154 -0.000000379 -0.000001665 25 6 0.000000281 0.000000673 0.000003491 26 6 0.000000461 -0.000000775 -0.000002144 27 6 -0.000000332 0.000000360 -0.000001367 28 6 0.000000160 -0.000000539 -0.000002270 29 6 -0.000000450 0.000000582 -0.000001558 30 6 -0.000000202 0.000000179 -0.000002078 31 6 -0.000000366 0.000000500 -0.000002304 32 1 0.000000322 -0.000000527 -0.000000471 33 1 0.000000407 -0.000000583 0.000000702 34 1 0.000000648 -0.000001076 0.000000797 35 1 -0.000000598 0.000000870 -0.000001049 36 1 -0.000000529 0.000000713 -0.000000764 37 1 -0.000000270 0.000000298 -0.000001678 38 1 -0.000000360 0.000000722 0.000001056 39 1 -0.000000839 0.000001346 0.000001016 40 1 0.000000342 -0.000000363 0.000001479 41 1 -0.000001076 0.000001746 0.000001692 42 1 0.000000741 -0.000001054 0.000002399 43 1 0.000001146 -0.000001755 -0.000001707 44 1 -0.000000305 0.000000625 0.000003275 45 1 0.000000739 -0.000001334 -0.000002268 46 1 -0.000000447 0.000000649 -0.000001064 47 1 0.000000431 -0.000000826 -0.000002653 48 1 -0.000000825 0.000001149 -0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000058 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= -5.73D-11 DEPred=-2.21D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.85071839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12567 D5 -2.84976 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00493 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 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1.20887 D48 -3.05210 0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07976 0.00000 0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 0.00000 0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00001 -0.00001 -1.99023 D52 -0.95028 -0.00000 0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04022 -0.00000 0.00000 -0.00000 -0.00000 1.04022 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88206 0.00000 0.00000 0.00002 0.00002 1.88208 D64 -1.24614 0.00000 0.00000 0.00002 0.00002 -1.24613 D65 -2.23632 0.00000 0.00000 0.00002 0.00002 -2.23630 D66 0.91866 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-0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00001 0.00001 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00001 -0.00001 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96348 0.00000 0.00000 0.00004 0.00004 -2.96344 D90 0.18045 0.00000 0.00000 0.00004 0.00004 0.18049 D91 0.19364 0.00000 0.00000 0.00005 0.00005 0.19369 D92 -2.94561 0.00000 0.00000 0.00005 0.00005 -2.94556 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00001 0.00001 0.02390 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.214723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645152 2.625602 2 9 0 -3.560378 -0.997018 1.758471 3 9 0 -6.956545 -0.901350 -1.468924 4 8 0 -0.770054 0.266314 -1.211796 5 7 0 -2.127404 1.985370 0.758421 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847144 2.694277 -0.356597 8 7 0 -3.715104 3.485913 0.629571 9 7 0 8.604790 0.948134 -1.738044 10 6 0 -1.495739 -0.219752 -0.106959 11 6 0 -0.874994 -1.587794 0.300830 12 6 0 -1.371143 0.792300 1.060027 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802834 -2.540075 -0.894115 15 6 0 0.486433 -1.413606 0.912338 16 6 0 -3.933700 -0.792074 0.472937 17 6 0 -3.419125 -0.218012 -1.772633 18 6 0 2.652039 -0.969283 1.079841 19 6 0 -5.274921 -0.960542 0.168024 20 6 0 -4.754769 -0.376498 -2.130774 21 6 0 -3.248253 2.459389 1.322236 22 6 0 2.407035 -1.242443 2.403199 23 6 0 -5.662755 -0.745290 -1.148027 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827829 3.582712 -0.387845 26 6 0 5.135990 -0.650154 1.222194 27 6 0 3.975491 -0.100820 -0.826431 28 6 0 6.337635 -0.258620 0.653759 29 6 0 5.171998 0.291898 -1.406222 30 6 0 6.360790 0.216253 -0.666389 31 6 0 7.597630 0.619501 -1.257406 32 1 0 -1.535690 -2.012696 1.063691 33 1 0 -0.318975 1.059875 1.182446 34 1 0 -1.749373 0.384433 1.996071 35 1 0 -0.130773 -2.138371 -1.653798 36 1 0 -1.793463 -2.675403 -1.336222 37 1 0 -0.427962 -3.516457 -0.576251 38 1 0 -0.979127 1.217303 -1.286389 39 1 0 -2.687005 0.064188 -2.521126 40 1 0 -5.989050 -1.246842 0.931401 41 1 0 -5.092942 -0.218775 -3.149152 42 1 0 -3.672739 2.036744 2.221830 43 1 0 3.089898 -1.218591 3.241060 44 1 0 -2.894403 4.325746 -1.170378 45 1 0 5.135250 -1.030828 2.238657 46 1 0 3.048563 -0.045070 -1.387209 47 1 0 7.260733 -0.322619 1.220839 48 1 0 5.194265 0.659059 -2.427340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998595 3.456610 6.051019 2.946066 0.000000 6 N 2.562269 5.329822 8.685254 3.058427 4.811615 7 N 5.874089 4.586321 6.346005 2.790429 1.350688 8 N 7.092976 4.625475 5.844544 4.736008 2.188384 9 N 9.346484 12.806270 15.673168 9.414325 11.067438 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370910 2.395155 3.813845 12 C 3.594515 2.912428 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952455 4.125686 6.394059 2.824503 4.996500 15 C 1.749860 4.155257 7.831394 2.985437 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230565 3.618770 3.615596 2.750762 3.595785 18 C 2.537307 6.249434 9.941112 4.299886 5.628175 19 C 6.549092 2.338913 2.347543 4.868564 4.351303 20 C 7.389892 4.115561 2.358248 4.139528 4.563871 21 C 5.881058 3.497781 5.730320 4.168018 1.341225 22 C 1.713114 6.007156 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616398 11.075405 5.078020 6.588528 25 C 7.018641 5.110501 6.190463 3.988964 2.087109 26 C 4.704941 8.719789 12.390909 6.453338 7.740669 27 C 4.966001 8.017120 10.980121 4.775299 6.641480 28 C 6.079131 9.986805 13.477912 7.367163 8.758043 29 C 6.285008 9.377152 12.187262 5.945287 7.799666 30 C 6.760637 10.285016 13.388223 7.151846 8.786882 31 C 8.185519 11.670895 14.634949 8.375258 10.025240 32 H 2.798282 2.369321 6.085631 3.310277 4.053128 33 H 3.249194 3.881921 7.411714 2.562344 2.075271 34 H 3.285827 2.290109 6.385458 3.356103 2.058563 35 H 4.398226 4.970760 6.939421 2.527163 5.177892 36 H 4.823022 3.939047 5.460980 3.117138 5.120728 37 H 3.893253 4.648713 7.089292 3.851013 5.910969 38 H 5.148876 4.564784 6.344411 0.976553 2.467735 39 H 6.424233 4.494874 4.502041 2.330215 3.841812 40 H 6.966785 2.577772 2.610933 5.841307 5.038792 41 H 8.342803 5.199921 2.600402 4.761935 5.377899 42 H 5.774133 3.070999 5.747821 4.832162 2.128912 43 H 2.450279 6.817135 11.100253 6.077178 6.606746 44 H 7.961954 6.111751 6.626663 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961380 8.002168 46 H 4.890283 7.381030 10.042016 3.835304 5.959618 47 H 6.784024 10.855427 14.481048 8.411782 9.678726 48 H 7.108606 9.844154 12.288028 6.099581 8.094134 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686456 12.799442 0.000000 10 C 3.187323 2.945737 4.381781 10.297819 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560152 2.418867 3.596526 10.362081 1.549719 13 C 4.629036 3.311612 4.122966 11.725934 1.531752 14 C 3.005543 5.364508 6.864070 10.068924 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498525 4.146864 4.286431 12.850312 2.570504 17 C 5.439021 3.599681 4.424618 12.080382 2.544383 18 C 1.375573 5.977263 7.784087 6.859462 4.378852 19 C 6.829906 5.038113 4.734661 14.139397 3.860908 20 C 6.781400 4.586027 4.859900 13.430813 3.839489 21 C 6.055162 2.199263 1.323437 12.334661 3.505952 22 C 2.314530 6.419679 7.936227 7.769214 4.751677 23 C 7.359308 5.197678 4.985606 14.379800 4.327128 24 C 2.448262 6.698655 8.664222 5.391958 5.478784 25 C 6.425582 1.323645 1.353425 11.809692 4.038823 26 C 3.733888 7.902023 9.787753 4.832195 6.777294 27 C 2.826347 6.475831 8.609869 4.833400 5.519614 28 C 4.869044 8.759625 10.727519 3.509554 7.870321 29 C 4.210437 7.492763 9.660578 3.510671 6.812385 30 C 5.062384 8.579438 10.672105 2.592225 7.888479 31 C 6.457101 9.711844 11.821799 1.163351 9.204196 32 H 3.327824 4.926440 5.930683 10.929117 2.141651 33 H 2.984690 2.715736 4.210109 9.390172 2.164436 34 H 4.006449 3.298482 3.917984 11.021346 2.202749 35 H 2.762027 5.289909 7.049380 9.265187 2.817257 36 H 4.038948 5.458572 6.746767 11.018854 2.762237 37 H 3.254823 6.374601 7.828952 10.142630 3.496949 38 H 3.747757 1.949210 4.037705 9.598328 1.929526 39 H 5.196234 3.508264 4.763620 11.353379 2.707017 40 H 7.574465 5.860609 5.259363 14.997468 4.724718 41 H 7.517733 5.178748 5.468262 13.819579 4.711137 42 H 6.390433 3.226984 2.153410 12.946173 3.905683 43 H 3.358199 7.254520 8.675268 7.739524 5.764978 44 H 7.139361 2.102542 2.149113 11.998415 4.873261 45 H 4.092919 8.328600 10.065728 5.636324 7.080238 46 H 2.449514 5.703870 7.891922 5.655193 4.724429 47 H 5.836261 9.723342 11.632863 3.489455 8.857168 48 H 4.844468 7.616530 9.834259 3.491472 7.135308 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837533 4.485192 17 C 3.556424 3.638533 1.395847 3.606764 4.887934 18 C 3.664611 4.391988 5.858030 4.277855 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736305 4.795439 2.440053 4.672064 6.148685 21 C 4.801595 2.524180 3.399582 5.990570 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186960 6.519529 24 C 4.923101 5.511358 6.978101 5.317750 3.577390 25 C 5.569737 3.464775 4.004754 6.468805 6.134982 26 C 6.153049 6.667064 8.284596 6.581808 4.721997 27 C 5.197020 5.739589 6.963613 5.365346 4.113424 28 C 7.342567 7.790683 9.377594 7.654231 5.969709 29 C 6.558459 7.010384 8.228367 6.631813 5.498999 30 C 7.519752 7.943244 9.356026 7.678979 6.297372 31 C 8.893009 9.264947 10.649469 8.982355 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615291 34 H 2.743731 1.088849 2.863489 4.219225 3.066960 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738431 3.884109 2.130352 3.602701 4.903393 40 H 5.164053 5.049724 3.426894 5.648168 6.477658 41 H 5.618511 5.708875 3.426470 5.373886 7.003766 42 H 4.965369 2.862825 3.707347 6.236404 5.560430 43 H 4.949912 5.357375 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797098 7.182652 6.979106 45 H 6.339434 6.859017 8.567874 6.881347 4.849448 46 H 4.541340 5.120932 6.101625 4.615349 3.704770 47 H 8.284753 8.705066 10.370769 8.626196 6.868520 48 H 7.023330 7.435325 8.466935 6.967814 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429746 4.095838 6.828469 4.139507 4.715414 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083152 25 C 4.593762 4.088125 7.273494 5.190222 4.735636 26 C 9.101693 9.074455 2.508410 10.468748 10.447220 27 C 8.044967 7.455828 2.477827 9.343350 8.831464 28 C 10.286768 10.054024 3.777593 11.643887 11.437174 29 C 9.360555 8.614039 3.757829 10.638843 9.975593 30 C 10.406312 9.851858 4.267277 11.724797 11.227263 31 C 11.745561 11.060550 5.696124 13.047259 12.423226 32 H 2.754879 3.848760 4.315791 3.986364 4.821226 33 H 4.123028 4.469498 3.599296 5.447251 5.719866 34 H 2.911252 4.165830 4.695151 4.192876 5.161615 35 H 4.560457 3.809876 4.072295 5.582882 4.971221 36 H 3.376478 2.978591 5.339540 4.162218 3.832182 37 H 4.562156 4.610654 4.326331 5.529888 5.567508 38 H 3.982754 2.872308 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336006 4.593906 7.095290 3.970999 5.093102 43 H 7.561438 8.276814 2.219176 8.915175 9.544869 44 H 5.474734 4.613435 7.991485 5.950045 5.147274 45 H 9.242328 9.483061 2.740982 10.614336 10.832015 46 H 7.264307 6.481469 2.664158 8.516879 7.845682 47 H 11.229206 11.091942 4.655976 12.595951 12.474314 48 H 9.686957 8.682648 4.627605 10.907010 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711898 8.830621 0.000000 24 C 7.843985 2.536931 9.742246 0.000000 25 C 2.088776 7.646950 5.229366 7.989379 0.000000 26 C 8.942863 3.031959 11.056215 1.403336 9.161430 27 C 7.959517 3.767475 9.665120 1.403399 7.748931 28 C 9.986175 4.413396 12.144654 2.424900 9.992322 29 C 9.112800 4.950849 10.887346 2.425463 8.709982 30 C 10.065784 5.213669 12.071544 2.799734 9.789860 31 C 11.299244 6.618847 13.330882 4.228608 10.873222 32 H 4.795755 4.234697 4.850843 5.688860 5.923274 33 H 3.249439 3.771212 6.102926 4.611347 3.889070 34 H 2.646911 4.481987 5.145501 5.960027 4.132204 35 H 6.301972 4.868509 5.727067 4.860593 6.450390 36 H 5.962374 5.803518 4.328068 6.373988 6.413528 37 H 6.875248 4.699518 5.950576 5.373752 7.496203 38 H 3.673777 5.579382 5.080087 5.528061 3.133727 39 H 4.563268 7.204547 3.375758 7.307365 4.117126 40 H 4.626107 8.524111 2.163803 9.959933 5.921006 41 H 5.528901 9.387553 2.146254 9.745201 5.216019 42 H 1.080780 6.910109 4.801646 8.229416 3.148696 43 H 7.575063 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478233 5.777515 8.570686 1.081153 45 H 9.127134 2.741352 11.320250 2.164144 9.570470 46 H 7.298171 4.026469 8.742686 2.147550 6.977931 47 H 10.871460 5.079609 13.145596 3.409910 10.937027 48 H 9.411515 5.892237 11.021965 3.410703 8.778456 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716854 4.881110 6.806497 6.118968 6.982059 34 H 7.005532 6.401254 8.222835 7.712946 8.537665 35 H 6.182630 4.658063 7.120294 5.838398 6.975645 36 H 7.659271 6.337917 8.712957 7.571488 8.677684 37 H 6.512116 5.578491 7.609187 6.822901 7.747800 38 H 6.868409 5.147547 7.712167 6.221501 7.433766 39 H 8.701838 6.876632 9.572263 7.940957 9.237195 40 H 11.144825 10.183095 12.369351 11.506573 12.538427 41 H 11.132197 9.361913 12.046651 10.424375 11.727802 42 H 9.263498 8.506261 10.389183 9.717850 10.598476 43 H 2.930092 4.310241 4.261863 5.311681 5.293928 44 H 9.745317 8.179745 10.467780 9.021883 10.139060 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295748 3.306841 0.000000 34 H 9.899840 2.580934 1.778833 0.000000 35 H 8.215303 3.061753 4.278840 4.722917 0.000000 36 H 9.952649 2.503040 4.740265 4.524236 1.775893 37 H 9.054294 2.485512 4.903847 4.855915 1.774415 38 H 8.597613 4.033055 2.560416 3.472966 3.480695 39 H 10.376853 4.299987 4.507261 4.624584 3.483941 40 H 13.887836 4.520669 6.126477 4.665774 6.465098 41 H 12.858150 5.798296 6.571792 6.165763 5.526667 42 H 11.880019 4.722947 3.644492 2.545670 6.708024 43 H 6.628306 5.173742 4.587997 5.247687 5.931134 44 H 11.127739 6.856604 4.778548 5.183767 7.046712 45 H 4.583596 6.844418 5.935924 7.032770 6.641450 46 H 4.599187 5.558223 4.377709 5.886530 3.815908 47 H 2.672600 8.958689 7.704851 9.070993 8.136022 48 H 2.673289 8.038524 6.602046 8.237480 6.064653 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115731 4.659060 2.402311 0.000000 40 H 4.978540 6.192728 6.007490 4.954014 0.000000 41 H 4.495364 6.265506 4.738743 2.502602 4.302423 42 H 6.196430 7.013977 4.498292 5.230514 4.220478 43 H 6.849892 5.676918 6.556549 8.259595 9.368171 44 H 7.089123 8.242359 3.652966 4.475311 6.711785 45 H 7.968152 6.712033 7.407135 9.221836 11.202930 46 H 5.510577 4.979398 4.222088 5.847601 9.407373 47 H 9.698072 8.517403 8.749448 10.635290 13.285131 48 H 7.819048 7.243680 6.302711 7.904244 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995981 0.000000 43 H 10.430403 7.574251 0.000000 44 H 5.422342 4.165623 9.274283 0.000000 45 H 11.588953 9.326894 2.285506 10.236686 0.000000 46 H 8.331789 7.907907 4.774907 7.380372 4.298010 47 H 13.104231 11.229843 4.720162 11.421559 2.460729 48 H 10.349794 10.106262 6.331247 8.969453 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572846575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029879846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2570 212. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000960 -0.000001483 -0.000001041 2 9 0.000000626 -0.000000851 0.000000845 3 9 -0.000000361 0.000000938 0.000002000 4 8 -0.000000452 0.000000587 0.000000585 5 7 0.000000413 -0.000000367 0.000001913 6 7 0.000000058 -0.000000243 -0.000001201 7 7 0.000000148 0.000000580 0.000002400 8 7 0.000000639 -0.000000009 0.000003664 9 7 -0.000000537 0.000000696 -0.000002464 10 6 0.000000003 0.000000154 0.000000195 11 6 0.000000026 -0.000000290 -0.000000470 12 6 0.000000299 -0.000000561 0.000000981 13 6 -0.000000163 0.000000246 0.000000932 14 6 -0.000000338 0.000000559 -0.000001044 15 6 0.000000268 -0.000000392 -0.000000899 16 6 0.000000084 -0.000000123 0.000000688 17 6 -0.000000562 0.000000972 0.000001151 18 6 0.000000379 -0.000000670 -0.000001423 19 6 0.000000197 0.000000016 0.000001457 20 6 -0.000000600 0.000001254 0.000001441 21 6 0.000000126 -0.000000731 0.000002148 22 6 0.000000741 -0.000001254 -0.000001406 23 6 -0.000000720 0.000000644 0.000001587 24 6 0.000000196 -0.000000347 -0.000001607 25 6 -0.000000357 -0.000000163 0.000002262 26 6 0.000000370 -0.000000770 -0.000002034 27 6 -0.000000235 0.000000283 -0.000001433 28 6 0.000000298 -0.000000471 -0.000002321 29 6 -0.000000485 0.000000613 -0.000001667 30 6 -0.000000224 0.000000190 -0.000002053 31 6 -0.000000452 0.000000427 -0.000002254 32 1 0.000000345 -0.000000539 -0.000000520 33 1 0.000000481 -0.000000663 0.000000675 34 1 0.000000768 -0.000000954 0.000000859 35 1 -0.000000626 0.000000832 -0.000001040 36 1 -0.000000499 0.000000737 -0.000000735 37 1 -0.000000273 0.000000296 -0.000001644 38 1 -0.000000448 0.000000639 0.000000944 39 1 -0.000000875 0.000001381 0.000000962 40 1 0.000000268 -0.000000356 0.000001411 41 1 -0.000001092 0.000001749 0.000001650 42 1 0.000000912 -0.000001111 0.000002305 43 1 0.000001063 -0.000001796 -0.000001656 44 1 -0.000000276 0.000000706 0.000003279 45 1 0.000000778 -0.000001270 -0.000002314 46 1 -0.000000493 0.000000623 -0.000001043 47 1 0.000000422 -0.000000813 -0.000002656 48 1 -0.000000800 0.000001107 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000059 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= 5.00D-11 DEPred=-2.21D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.20068738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.470279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645125 2.625602 2 9 0 -3.560386 -0.997027 1.758462 3 9 0 -6.956532 -0.901360 -1.468955 4 8 0 -0.770051 0.266346 -1.211776 5 7 0 -2.127426 1.985370 0.758454 6 7 0 1.553467 -1.072884 0.258502 7 7 0 -1.847167 2.694295 -0.356553 8 7 0 -3.715151 3.485887 0.629603 9 7 0 8.604811 0.948067 -1.738071 10 6 0 -1.495740 -0.219736 -0.106949 11 6 0 -0.874989 -1.587780 0.300827 12 6 0 -1.371155 0.792304 1.060049 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540049 -0.894128 15 6 0 0.486437 -1.413591 0.912337 16 6 0 -3.933701 -0.792078 0.472927 17 6 0 -3.419115 -0.217995 -1.772635 18 6 0 2.652044 -0.969271 1.079840 19 6 0 -5.274919 -0.960553 0.168003 20 6 0 -4.754755 -0.376488 -2.130786 21 6 0 -3.248293 2.459362 1.322260 22 6 0 2.407037 -1.242419 2.403199 23 6 0 -5.662745 -0.745293 -1.148048 24 6 0 3.938459 -0.572861 0.494676 25 6 0 -2.827870 3.582710 -0.387805 26 6 0 5.135990 -0.650100 1.222209 27 6 0 3.975511 -0.100889 -0.826460 28 6 0 6.337638 -0.258583 0.653768 29 6 0 5.172021 0.291812 -1.406256 30 6 0 6.360804 0.216220 -0.666405 31 6 0 7.597647 0.619449 -1.257428 32 1 0 -1.535684 -2.012693 1.063684 33 1 0 -0.318989 1.059887 1.182471 34 1 0 -1.749381 0.384425 1.996089 35 1 0 -0.130765 -2.138334 -1.653806 36 1 0 -1.793452 -2.675378 -1.336235 37 1 0 -0.427946 -3.516432 -0.576273 38 1 0 -0.979135 1.217333 -1.286364 39 1 0 -2.686992 0.064216 -2.521122 40 1 0 -5.989052 -1.246862 0.931373 41 1 0 -5.092922 -0.218759 -3.149166 42 1 0 -3.672779 2.036698 2.221844 43 1 0 3.089897 -1.218566 3.241063 44 1 0 -2.894447 4.325753 -1.170330 45 1 0 5.135243 -1.030716 2.238693 46 1 0 3.048588 -0.045180 -1.387252 47 1 0 7.260729 -0.322540 1.220864 48 1 0 5.194296 0.658918 -2.427394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550892 4.266661 6.300970 0.000000 5 N 4.998577 3.456600 6.051019 2.946068 0.000000 6 N 2.562269 5.329834 8.685253 3.058430 4.811637 7 N 5.874071 4.586313 6.346006 2.790434 1.350688 8 N 7.092960 4.625451 5.844521 4.736004 2.188384 9 N 9.346486 12.806293 15.673168 9.414338 11.067499 10 C 3.817423 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594498 2.912425 6.360881 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952463 4.125687 6.394048 2.824505 4.996500 15 C 1.749860 4.155266 7.831394 2.985432 4.290559 16 C 5.230961 1.354242 3.594490 3.737267 3.325413 17 C 6.230558 3.618770 3.615595 2.750761 3.595788 18 C 2.537308 6.249447 9.941112 4.299882 5.628191 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563874 21 C 5.881043 3.497756 5.730303 4.168013 1.341226 22 C 1.713114 6.007166 10.138359 5.043640 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616413 11.075405 5.078023 6.588558 25 C 7.018624 5.110482 6.190446 3.988961 2.087109 26 C 4.704941 8.719798 12.390908 6.453331 7.740671 27 C 4.966003 8.017146 10.980124 4.775321 6.641556 28 C 6.079132 9.986818 13.477911 7.367160 8.758058 29 C 6.285010 9.377178 12.187263 5.945308 7.799745 30 C 6.760639 10.285036 13.388223 7.151856 8.786932 31 C 8.185521 11.670916 14.634949 8.375269 10.025296 32 H 2.798285 2.369328 6.085633 3.310276 4.053126 33 H 3.249176 3.881922 7.411715 2.562339 2.075272 34 H 3.285810 2.290112 6.385467 3.356103 2.058564 35 H 4.398233 4.970760 6.939407 2.527165 5.177894 36 H 4.823029 3.939044 5.460966 3.117143 5.120726 37 H 3.893268 4.648717 7.089282 3.851014 5.910969 38 H 5.148862 4.564780 6.344405 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330216 3.841818 40 H 6.966792 2.577773 2.610933 5.841306 5.038788 41 H 8.342798 5.199921 2.600403 4.761934 5.377903 42 H 5.774118 3.070968 5.747801 4.832155 2.128911 43 H 2.450278 6.817144 11.100254 6.077165 6.606740 44 H 7.961937 6.111733 6.626644 4.581873 3.128245 45 H 4.438191 8.708945 12.648100 6.961365 8.002140 46 H 4.890286 7.381062 10.042020 3.835342 5.959724 47 H 6.784024 10.855435 14.481045 8.411774 9.678725 48 H 7.108609 9.844186 12.288031 6.099613 8.094239 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686521 12.799526 0.000000 10 C 3.187331 2.945739 4.381774 10.297836 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362125 1.549720 13 C 4.629040 3.311613 4.122950 11.725944 1.531752 14 C 3.005534 5.364512 6.864059 10.068901 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498532 4.146861 4.286408 12.850327 2.570504 17 C 5.439019 3.599687 4.424605 12.080384 2.544383 18 C 1.375573 5.977277 7.784107 6.859463 4.378856 19 C 6.829910 5.038111 4.734636 14.139407 3.860907 20 C 6.781397 4.586032 4.859883 13.430811 3.839489 21 C 6.055183 2.199263 1.323437 12.334735 3.505944 22 C 2.314529 6.419672 7.936228 7.769218 4.751672 23 C 7.359309 5.197680 4.985584 14.379803 4.327128 24 C 2.448262 6.698684 8.664260 5.391958 5.478792 25 C 6.425604 1.323645 1.353426 11.809773 4.038817 26 C 3.733891 7.902022 9.787762 4.832195 6.777294 27 C 2.826342 6.475912 8.609957 4.833401 5.519638 28 C 4.869046 8.759638 10.727544 3.509554 7.870324 29 C 4.210433 7.492849 9.660676 3.510672 6.812408 30 C 5.062384 8.579490 10.672171 2.592225 7.888493 31 C 6.457100 9.711903 11.821876 1.163351 9.204212 32 H 3.327824 4.926442 5.930673 10.929115 2.141651 33 H 2.984716 2.715733 4.210113 9.390222 2.164435 34 H 4.006466 3.298482 3.917984 11.021385 2.202751 35 H 2.762019 5.289915 7.049371 9.265164 2.817257 36 H 4.038941 5.458576 6.746750 11.018833 2.762237 37 H 3.254808 6.374605 7.828941 10.142594 3.496949 38 H 3.747771 1.949216 4.037704 9.598362 1.929525 39 H 5.196230 3.508273 4.763613 11.353377 2.707017 40 H 7.574472 5.860605 5.259335 14.997482 4.724718 41 H 7.517727 5.178755 5.468249 13.819571 4.711136 42 H 6.390451 3.226984 2.153410 12.946245 3.905672 43 H 3.358200 7.254510 8.675268 7.739531 5.764972 44 H 7.139383 2.102542 2.149113 11.998501 4.873257 45 H 4.092927 8.328568 10.065702 5.636323 7.080230 46 H 2.449504 5.703988 7.892041 5.655194 4.724464 47 H 5.836265 9.723338 11.632869 3.489454 8.857166 48 H 4.844462 7.616649 9.834390 3.491473 7.135340 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638536 1.395847 3.606755 4.887930 18 C 3.664612 4.392001 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826878 20 C 4.736302 4.795441 2.440053 4.672053 6.148681 21 C 4.801588 2.524179 3.399567 5.990558 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065338 2.795507 5.186950 6.519528 24 C 4.923101 5.511382 6.978106 5.317741 3.577391 25 C 5.569732 3.464774 4.004741 6.468798 6.134983 26 C 6.153053 6.667066 8.284595 6.581816 4.722000 27 C 5.197015 5.739647 6.963628 5.365311 4.113421 28 C 7.342569 7.790694 9.377596 7.654232 5.969711 29 C 6.558454 7.010442 8.228382 6.631778 5.498997 30 C 7.519751 7.943281 9.356034 7.678961 6.297372 31 C 8.893007 9.264987 10.649479 8.982334 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088848 2.863495 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602692 4.903387 40 H 5.164054 5.049726 3.426894 5.648163 6.477663 41 H 5.618507 5.708878 3.426470 5.373874 7.003761 42 H 4.965358 2.862823 3.707329 6.236388 5.560430 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979108 45 H 6.339443 6.858996 8.567869 6.881373 4.849455 46 H 4.541331 5.121015 6.101647 4.615292 3.704764 47 H 8.284757 8.705065 10.370767 8.626205 6.868523 48 H 7.023322 7.435401 8.466956 6.967764 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429724 4.095826 6.828489 4.139485 4.715400 22 C 6.643321 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707173 1.467795 9.227316 9.083149 25 C 4.593744 4.088115 7.273511 5.190203 4.735622 26 C 9.101697 9.074449 2.508411 10.468752 10.447214 27 C 8.044985 7.455833 2.477827 9.343363 8.831465 28 C 10.286775 10.054019 3.777594 11.643891 11.437169 29 C 9.360573 8.614043 3.757830 10.638856 9.975593 30 C 10.406324 9.851858 4.267277 11.724806 11.227261 31 C 11.745575 11.060551 5.696125 13.047269 12.423224 32 H 2.754884 3.848760 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599313 5.447253 5.719866 34 H 2.911260 4.165837 4.695163 4.192884 5.161624 35 H 4.560452 3.809864 4.072292 5.582873 4.971206 36 H 3.376471 2.978583 5.339537 4.162207 3.832170 37 H 4.562154 4.610646 4.326324 5.529883 5.567498 38 H 3.982750 2.872304 4.854443 5.031116 4.184331 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335980 4.593893 7.095310 3.970973 5.093086 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474717 4.613425 7.991502 5.950026 5.147260 45 H 9.242328 9.483054 2.740984 10.614337 10.832010 46 H 7.264330 6.481479 2.664157 8.516895 7.845686 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686980 8.682657 4.627605 10.907027 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844022 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229350 7.989415 0.000000 26 C 8.942872 3.031957 11.056214 1.403336 9.161435 27 C 7.959599 3.767479 9.665125 1.403399 7.749020 28 C 9.986199 4.413396 12.144654 2.424900 9.992344 29 C 9.112889 4.950853 10.887351 2.425464 8.710080 30 C 10.065844 5.213672 12.071546 2.799734 9.789924 31 C 11.299313 6.618850 13.330885 4.228608 10.873296 32 H 4.795744 4.234698 4.850845 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611377 3.889072 34 H 2.646912 4.481983 5.145510 5.960048 4.132204 35 H 6.301964 4.868511 5.727054 4.860583 6.450385 36 H 5.962357 5.803520 4.328056 6.373979 6.413517 37 H 6.875237 4.699523 5.950568 5.373736 7.496197 38 H 3.673776 5.579374 5.080082 5.528077 3.133725 39 H 4.563262 7.204537 3.375758 7.307359 4.117121 40 H 4.626084 8.524119 2.163803 9.959943 5.920985 41 H 5.528891 9.387546 2.146254 9.745194 5.216008 42 H 1.080780 6.910113 4.801626 8.229451 3.148697 43 H 7.575065 1.081149 9.802909 2.946122 8.440432 44 H 3.133947 8.478230 5.777497 8.570722 1.081153 45 H 9.127111 2.741348 11.320249 2.164144 9.570442 46 H 7.298280 4.026473 8.742695 2.147549 6.978054 47 H 10.871467 5.079608 13.145594 3.409910 10.937029 48 H 9.411631 5.892243 11.021972 3.410703 8.778589 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716856 4.881182 6.806510 6.119039 6.982103 34 H 7.005532 6.401305 8.222844 7.712998 8.537697 35 H 6.182638 4.658024 7.120295 5.838358 6.975626 36 H 7.659279 6.337885 8.712958 7.571455 8.677667 37 H 6.512126 5.578437 7.609186 6.822846 7.747770 38 H 6.868406 5.147595 7.712173 6.221550 7.433793 39 H 8.701828 6.876633 9.572255 7.940957 9.237191 40 H 11.144832 10.183111 12.369359 11.506588 12.538439 41 H 11.132188 9.361908 12.046642 10.424369 11.727794 42 H 9.263508 8.506337 10.389207 9.717933 10.598534 43 H 2.930089 4.310250 4.261864 5.311690 5.293935 44 H 9.745321 8.179836 10.467801 9.021987 10.139126 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295796 3.306842 0.000000 34 H 9.899876 2.580934 1.778832 0.000000 35 H 8.215281 3.061753 4.278845 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524237 1.775893 37 H 9.054260 2.485512 4.903850 4.855916 1.774415 38 H 8.597645 4.033056 2.560415 3.472969 3.480696 39 H 10.376849 4.299987 4.507260 4.624591 3.483928 40 H 13.887850 4.520674 6.126480 4.665782 6.465091 41 H 12.858141 5.798296 6.571791 6.165772 5.526650 42 H 11.880086 4.722931 3.644498 2.545669 6.708011 43 H 6.628313 5.173742 4.587990 5.247681 5.931137 44 H 11.127817 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935897 7.032747 6.641477 46 H 4.599187 5.558214 4.377811 5.886601 3.815840 47 H 2.672599 8.958694 7.704849 9.070990 8.136032 48 H 2.673289 8.038517 6.602137 8.237548 6.064597 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659052 2.402307 0.000000 40 H 4.978531 6.192725 6.007486 4.954014 0.000000 41 H 4.495353 6.265494 4.738738 2.502601 4.302423 42 H 6.196407 7.013961 4.498289 5.230505 4.220450 43 H 6.849894 5.676924 6.556540 8.259585 9.368179 44 H 7.089114 8.242353 3.652965 4.475307 6.711764 45 H 7.968177 6.712071 7.407116 9.221826 11.202935 46 H 5.510526 4.979314 4.222165 5.847607 9.407391 47 H 9.698082 8.517416 8.749443 10.635280 13.285137 48 H 7.819001 7.243604 6.302779 7.904249 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995968 0.000000 43 H 10.430396 7.574255 0.000000 44 H 5.422331 4.165623 9.274278 0.000000 45 H 11.588945 9.326874 2.285492 10.236656 0.000000 46 H 8.331786 7.908007 4.774917 7.380500 4.298010 47 H 13.104221 11.229851 4.720160 11.421560 2.460728 48 H 10.349788 10.106370 6.331259 8.969596 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570462141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027494806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2244 2109. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000792 -0.000001316 -0.000001153 2 9 0.000000560 -0.000000843 0.000000613 3 9 -0.000000696 0.000000889 0.000001914 4 8 -0.000000348 0.000000698 0.000000251 5 7 0.000000202 -0.000000354 0.000001674 6 7 0.000000093 -0.000000128 -0.000000938 7 7 -0.000000240 -0.000000175 0.000001706 8 7 -0.000000044 -0.000000518 0.000002554 9 7 -0.000000599 0.000000683 -0.000002449 10 6 -0.000000069 -0.000000013 0.000000684 11 6 0.000000129 0.000000003 -0.000000532 12 6 0.000000499 -0.000000501 0.000000834 13 6 -0.000000170 0.000000353 0.000000725 14 6 -0.000000379 0.000000374 -0.000001004 15 6 0.000000323 -0.000000617 -0.000000860 16 6 0.000000236 -0.000000219 0.000001274 17 6 -0.000000659 0.000001012 0.000001035 18 6 0.000000332 -0.000000608 -0.000001376 19 6 -0.000000113 0.000000029 0.000001234 20 6 -0.000000877 0.000001159 0.000001507 21 6 0.000000964 -0.000000524 0.000002737 22 6 0.000000889 -0.000001397 -0.000001494 23 6 -0.000000059 0.000000799 0.000001596 24 6 0.000000146 -0.000000384 -0.000001667 25 6 0.000000292 0.000000697 0.000003521 26 6 0.000000473 -0.000000775 -0.000002145 27 6 -0.000000332 0.000000367 -0.000001374 28 6 0.000000160 -0.000000537 -0.000002279 29 6 -0.000000441 0.000000580 -0.000001550 30 6 -0.000000203 0.000000178 -0.000002076 31 6 -0.000000370 0.000000500 -0.000002304 32 1 0.000000317 -0.000000527 -0.000000468 33 1 0.000000403 -0.000000579 0.000000701 34 1 0.000000648 -0.000001083 0.000000796 35 1 -0.000000597 0.000000871 -0.000001049 36 1 -0.000000530 0.000000712 -0.000000765 37 1 -0.000000270 0.000000298 -0.000001678 38 1 -0.000000349 0.000000724 0.000001057 39 1 -0.000000843 0.000001342 0.000001017 40 1 0.000000341 -0.000000363 0.000001482 41 1 -0.000001077 0.000001746 0.000001694 42 1 0.000000733 -0.000001056 0.000002406 43 1 0.000001147 -0.000001753 -0.000001707 44 1 -0.000000308 0.000000619 0.000003280 45 1 0.000000738 -0.000001336 -0.000002263 46 1 -0.000000446 0.000000650 -0.000001063 47 1 0.000000428 -0.000000827 -0.000002654 48 1 -0.000000827 0.000001151 -0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000063 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.10D-10 DEPred=-2.47D-11 R= 4.44D+00 Trust test= 4.44D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-7.95657029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Quartic linear search produced a step of -0.07087. Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 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2.62443 R35 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 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-3.13094 0.00000 0.00000 -0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 0.00000 0.00000 3.12422 D112 -0.01093 -0.00000 -0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.009730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645138 2.625599 2 9 0 -3.560384 -0.997023 1.758464 3 9 0 -6.956535 -0.901355 -1.468949 4 8 0 -0.770051 0.266345 -1.211778 5 7 0 -2.127422 1.985370 0.758452 6 7 0 1.553466 -1.072884 0.258502 7 7 0 -1.847163 2.694294 -0.356555 8 7 0 -3.715148 3.485886 0.629599 9 7 0 8.604807 0.948080 -1.738066 10 6 0 -1.495739 -0.219737 -0.106951 11 6 0 -0.874990 -1.587781 0.300825 12 6 0 -1.371152 0.792304 1.060047 13 6 0 -2.971508 -0.418693 -0.465823 14 6 0 -0.802826 -2.540049 -0.894130 15 6 0 0.486436 -1.413594 0.912335 16 6 0 -3.933701 -0.792074 0.472929 17 6 0 -3.419117 -0.217995 -1.772634 18 6 0 2.652044 -0.969276 1.079839 19 6 0 -5.274920 -0.960548 0.168007 20 6 0 -4.754758 -0.376487 -2.130784 21 6 0 -3.248288 2.459362 1.322258 22 6 0 2.407038 -1.242434 2.403196 23 6 0 -5.662747 -0.745290 -1.148044 24 6 0 3.938458 -0.572863 0.494676 25 6 0 -2.827865 3.582710 -0.387807 26 6 0 5.135988 -0.650092 1.222213 27 6 0 3.975511 -0.100898 -0.826462 28 6 0 6.337635 -0.258571 0.653773 29 6 0 5.172020 0.291807 -1.406257 30 6 0 6.360802 0.216225 -0.666402 31 6 0 7.597645 0.619459 -1.257424 32 1 0 -1.535685 -2.012694 1.063682 33 1 0 -0.318986 1.059886 1.182466 34 1 0 -1.749377 0.384425 1.996087 35 1 0 -0.130768 -2.138334 -1.653809 36 1 0 -1.793454 -2.675378 -1.336237 37 1 0 -0.427948 -3.516433 -0.576276 38 1 0 -0.979132 1.217332 -1.286365 39 1 0 -2.686994 0.064214 -2.521122 40 1 0 -5.989052 -1.246856 0.931379 41 1 0 -5.092926 -0.218759 -3.149163 42 1 0 -3.672776 2.036700 2.221842 43 1 0 3.089899 -1.218587 3.241059 44 1 0 -2.894442 4.325752 -1.170333 45 1 0 5.135240 -1.030700 2.238700 46 1 0 3.048590 -0.045196 -1.387257 47 1 0 7.260725 -0.322520 1.220872 48 1 0 5.194296 0.658909 -2.427396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998584 3.456599 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811633 7 N 5.874077 4.586312 6.346006 2.790432 1.350688 8 N 7.092967 4.625448 5.844517 4.736002 2.188384 9 N 9.346486 12.806289 15.673168 9.414336 11.067489 10 C 3.817427 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594504 2.912425 6.360881 2.408142 1.444407 13 C 4.996169 2.372487 4.137592 2.423249 2.826809 14 C 3.952460 4.125689 6.394050 2.824504 4.996499 15 C 1.749860 4.155265 7.831394 2.985434 4.290559 16 C 5.230962 1.354241 3.594490 3.737268 3.325413 17 C 6.230560 3.618770 3.615596 2.750762 3.595789 18 C 2.537308 6.249446 9.941113 4.299884 5.628190 19 C 6.549095 2.338913 2.347543 4.868564 4.351299 20 C 7.389889 4.115561 2.358248 4.139528 4.563875 21 C 5.881049 3.497754 5.730301 4.168012 1.341226 22 C 1.713114 6.007165 10.138360 5.043645 5.803898 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616411 11.075406 5.078023 6.588554 25 C 7.018631 5.110481 6.190446 3.988960 2.087109 26 C 4.704941 8.719795 12.390908 6.453330 7.740662 27 C 4.966003 8.017144 10.980125 4.775322 6.641555 28 C 6.079132 9.986813 13.477911 7.367159 8.758049 29 C 6.285011 9.377176 12.187265 5.945308 7.799742 30 C 6.760639 10.285033 13.388224 7.151855 8.786924 31 C 8.185521 11.670913 14.634950 8.375268 10.025287 32 H 2.798284 2.369328 6.085631 3.310276 4.053126 33 H 3.249185 3.881921 7.411716 2.562338 2.075271 34 H 3.285814 2.290112 6.385468 3.356103 2.058564 35 H 4.398231 4.970761 6.939408 2.527163 5.177892 36 H 4.823026 3.939047 5.460968 3.117142 5.120726 37 H 3.893263 4.648719 7.089284 3.851013 5.910969 38 H 5.148867 4.564780 6.344408 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330217 3.841819 40 H 6.966791 2.577772 2.610933 5.841307 5.038787 41 H 8.342799 5.199921 2.600402 4.761935 5.377905 42 H 5.774125 3.070965 5.747798 4.832154 2.128911 43 H 2.450278 6.817144 11.100255 6.077171 6.606748 44 H 7.961944 6.111732 6.626644 4.581871 3.128245 45 H 4.438190 8.708940 12.648099 6.961364 8.002129 46 H 4.890287 7.381062 10.042022 3.835345 5.959729 47 H 6.784024 10.855430 14.481045 8.411772 9.678713 48 H 7.108610 9.844185 12.288033 6.099613 8.094238 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686511 12.799515 0.000000 10 C 3.187330 2.945738 4.381772 10.297834 0.000000 11 C 2.482803 4.439981 5.823804 10.022685 1.556649 12 C 3.560167 2.418866 3.596525 10.362117 1.549720 13 C 4.629039 3.311612 4.122947 11.725943 1.531752 14 C 3.005536 5.364511 6.864056 10.068905 2.546297 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146860 4.286404 12.850324 2.570504 17 C 5.439020 3.599688 4.424602 12.080384 2.544383 18 C 1.375573 5.977276 7.784107 6.859463 4.378857 19 C 6.829910 5.038110 4.734631 14.139406 3.860908 20 C 6.781398 4.586033 4.859880 13.430812 3.839489 21 C 6.055179 2.199263 1.323437 12.334725 3.505943 22 C 2.314529 6.419679 7.936234 7.769218 4.751675 23 C 7.359309 5.197680 4.985580 14.379803 4.327128 24 C 2.448262 6.698681 8.664257 5.391958 5.478792 25 C 6.425600 1.323645 1.353426 11.809761 4.038816 26 C 3.733892 7.902013 9.787753 4.832195 6.777292 27 C 2.826341 6.475912 8.609957 4.833401 5.519638 28 C 4.869047 8.759628 10.727534 3.509554 7.870322 29 C 4.210432 7.492846 9.660673 3.510672 6.812407 30 C 5.062384 8.579483 10.672164 2.592225 7.888491 31 C 6.457100 9.711894 11.821867 1.163351 9.204209 32 H 3.327824 4.926441 5.930672 10.929115 2.141651 33 H 2.984710 2.715732 4.210113 9.390213 2.164435 34 H 4.006461 3.298482 3.917985 11.021377 2.202751 35 H 2.762021 5.289912 7.049368 9.265167 2.817257 36 H 4.038943 5.458575 6.746747 11.018837 2.762237 37 H 3.254810 6.374604 7.828939 10.142599 3.496949 38 H 3.747768 1.949215 4.037702 9.598356 1.929526 39 H 5.196230 3.508275 4.763611 11.353378 2.707017 40 H 7.574471 5.860604 5.259331 14.997480 4.724718 41 H 7.517728 5.178756 5.468246 13.819573 4.711137 42 H 6.390448 3.226984 2.153410 12.946235 3.905671 43 H 3.358199 7.254519 8.675279 7.739531 5.764976 44 H 7.139379 2.102542 2.149113 11.998488 4.873255 45 H 4.092929 8.328558 10.065690 5.636323 7.080228 46 H 2.449502 5.703994 7.892047 5.655194 4.724466 47 H 5.836266 9.723325 11.632856 3.489455 8.857163 48 H 4.844461 7.616647 9.834389 3.491473 7.135339 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837531 4.485196 17 C 3.556421 3.638537 1.395847 3.606755 4.887930 18 C 3.664612 4.392000 5.858033 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860307 5.826877 20 C 4.736302 4.795442 2.440053 4.672053 6.148682 21 C 4.801587 2.524179 3.399565 5.990557 5.395924 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072635 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511378 6.978106 5.317742 3.577391 25 C 5.569731 3.464774 4.004740 6.468796 6.134983 26 C 6.153054 6.667058 8.284594 6.581820 4.722000 27 C 5.197014 5.739645 6.963628 5.365309 4.113420 28 C 7.342570 7.790686 9.377594 7.654236 5.969712 29 C 6.558454 7.010439 8.228382 6.631778 5.498996 30 C 7.519751 7.943275 9.356034 7.678964 6.297372 31 C 8.893007 9.264980 10.649477 8.982337 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088849 2.863496 4.219226 3.066962 35 H 2.162769 4.182368 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738426 3.884113 2.130352 3.602691 4.903387 40 H 5.164054 5.049725 3.426894 5.648165 6.477663 41 H 5.618507 5.708879 3.426470 5.373874 7.003762 42 H 4.965357 2.862824 3.707327 6.236387 5.560430 43 H 4.949912 5.357376 7.149928 5.830897 3.498429 44 H 6.419685 4.447501 4.797085 7.182644 6.979107 45 H 6.339445 6.858987 8.567868 6.881379 4.849456 46 H 4.541329 5.121017 6.101649 4.615287 3.704763 47 H 8.284758 8.705055 10.370765 8.626211 6.868524 48 H 7.023321 7.435399 8.466956 6.967763 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429722 4.095825 6.828488 4.139483 4.715399 22 C 6.643322 7.240933 1.373288 8.005498 8.520456 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875241 7.707175 1.467795 9.227315 9.083150 25 C 4.593743 4.088115 7.273511 5.190202 4.735623 26 C 9.101695 9.074450 2.508411 10.468750 10.447215 27 C 8.044985 7.455835 2.477827 9.343363 8.831467 28 C 10.286772 10.054020 3.777594 11.643890 11.437170 29 C 9.360572 8.614045 3.757830 10.638856 9.975595 30 C 10.406323 9.851859 4.267278 11.724805 11.227262 31 C 11.745573 11.060552 5.696125 13.047267 12.423225 32 H 2.754884 3.848759 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599313 5.447253 5.719866 34 H 2.911260 4.165838 4.695160 4.192885 5.161625 35 H 4.560453 3.809864 4.072293 5.582875 4.971207 36 H 3.376473 2.978582 5.339537 4.162210 3.832170 37 H 4.562156 4.610646 4.326324 5.529886 5.567498 38 H 3.982751 2.872307 4.854443 5.031118 4.184334 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335977 4.593891 7.095309 3.970970 5.093084 43 H 7.561443 8.276811 2.219177 8.915180 9.544867 44 H 5.474716 4.613425 7.991502 5.950025 5.147261 45 H 9.242326 9.483054 2.740984 10.614335 10.832010 46 H 7.264331 6.481482 2.664157 8.516897 7.845689 47 H 11.229206 11.091935 4.655977 12.595951 12.474307 48 H 9.686980 8.682659 4.627605 10.907027 10.007183 21 22 23 24 25 21 C 0.000000 22 C 6.845030 0.000000 23 C 4.711878 8.830622 0.000000 24 C 7.844018 2.536932 9.742248 0.000000 25 C 2.088776 7.646955 5.229350 7.989411 0.000000 26 C 8.942863 3.031956 11.056213 1.403336 9.161426 27 C 7.959598 3.767480 9.665127 1.403399 7.749019 28 C 9.986188 4.413396 12.144653 2.424900 9.992333 29 C 9.112886 4.950854 10.887352 2.425464 8.710077 30 C 10.065836 5.213672 12.071546 2.799734 9.789915 31 C 11.299304 6.618850 13.330885 4.228608 10.873285 32 H 4.795744 4.234697 4.850844 5.688860 5.923267 33 H 3.249444 3.771215 6.102927 4.611373 3.889071 34 H 2.646913 4.481985 5.145511 5.960043 4.132205 35 H 6.301962 4.868510 5.727056 4.860585 6.450383 36 H 5.962357 5.803518 4.328058 6.373981 6.413516 37 H 6.875236 4.699519 5.950569 5.373737 7.496195 38 H 3.673774 5.579378 5.080085 5.528074 3.133724 39 H 4.563262 7.204541 3.375758 7.307361 4.117122 40 H 4.626081 8.524118 2.163803 9.959942 5.920985 41 H 5.528890 9.387548 2.146254 9.745196 5.216010 42 H 1.080780 6.910119 4.801623 8.229448 3.148697 43 H 7.575073 1.081149 9.802910 2.946122 8.440442 44 H 3.133947 8.478236 5.777497 8.570718 1.081153 45 H 9.127100 2.741346 11.320248 2.164144 9.570430 46 H 7.298285 4.026475 8.742697 2.147549 6.978060 47 H 10.871453 5.079607 13.145593 3.409910 10.937015 48 H 9.411630 5.892244 11.021974 3.410703 8.778588 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716847 4.881180 6.806500 6.119035 6.982095 34 H 7.005523 6.401302 8.222835 7.712994 8.537690 35 H 6.182644 4.658023 7.120301 5.838359 6.975629 36 H 7.659283 6.337884 8.712962 7.571455 8.677670 37 H 6.512132 5.578434 7.609192 6.822845 7.747773 38 H 6.868401 5.147595 7.712167 6.221547 7.433789 39 H 8.701830 6.876635 9.572256 7.940960 9.237192 40 H 11.144829 10.183110 12.369356 11.506588 12.538437 41 H 11.132190 9.361911 12.046644 10.424372 11.727796 42 H 9.263500 8.506337 10.389198 9.717931 10.598527 43 H 2.930087 4.310252 4.261862 5.311692 5.293935 44 H 9.745311 8.179837 10.467790 9.021983 10.139118 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306843 0.000000 34 H 9.899868 2.580934 1.778833 0.000000 35 H 8.215285 3.061753 4.278843 4.722918 0.000000 36 H 9.952633 2.503039 4.740266 4.524237 1.775893 37 H 9.054264 2.485513 4.903850 4.855916 1.774415 38 H 8.597639 4.033056 2.560412 3.472968 3.480695 39 H 10.376851 4.299986 4.507261 4.624591 3.483926 40 H 13.887847 4.520674 6.126479 4.665782 6.465093 41 H 12.858144 5.798295 6.571792 6.165773 5.526650 42 H 11.880077 4.722931 3.644499 2.545671 6.708010 43 H 6.628313 5.173742 4.588000 5.247685 5.931135 44 H 11.127806 6.856598 4.778548 5.183768 7.046705 45 H 4.583595 6.844429 5.935887 7.032737 6.641484 46 H 4.599187 5.558212 4.377813 5.886602 3.815835 47 H 2.672600 8.958695 7.704838 9.070979 8.136039 48 H 2.673289 8.038515 6.602134 8.237545 6.064595 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115723 4.659050 2.402312 0.000000 40 H 4.978534 6.192728 6.007487 4.954014 0.000000 41 H 4.495352 6.265494 4.738742 2.502602 4.302423 42 H 6.196407 7.013961 4.498288 5.230505 4.220446 43 H 6.849892 5.676918 6.556546 8.259589 9.368179 44 H 7.089113 8.242351 3.652964 4.475307 6.711763 45 H 7.968183 6.712080 7.407110 9.221827 11.202932 46 H 5.510522 4.979307 4.222168 5.847611 9.407392 47 H 9.698088 8.517424 8.749436 10.635281 13.285134 48 H 7.819000 7.243601 6.302778 7.904251 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995967 0.000000 43 H 10.430399 7.574264 0.000000 44 H 5.422332 4.165623 9.274288 0.000000 45 H 11.588947 9.326863 2.285486 10.236644 0.000000 46 H 8.331790 7.908011 4.774920 7.380506 4.298010 47 H 13.104223 11.229839 4.720157 11.421545 2.460727 48 H 10.349792 10.106369 6.331261 8.969595 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570997245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028029933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2809 2622. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000896 -0.000001441 -0.000001095 2 9 0.000000591 -0.000000843 0.000000733 3 9 -0.000000561 0.000000917 0.000001950 4 8 -0.000000484 0.000000590 0.000000361 5 7 0.000000015 -0.000000393 0.000001763 6 7 0.000000042 -0.000000198 -0.000001104 7 7 -0.000000004 0.000000145 0.000001986 8 7 0.000000256 -0.000000359 0.000003149 9 7 -0.000000570 0.000000675 -0.000002459 10 6 -0.000000028 0.000000074 0.000000439 11 6 0.000000064 -0.000000096 -0.000000515 12 6 0.000000525 -0.000000492 0.000000906 13 6 -0.000000173 0.000000287 0.000000803 14 6 -0.000000340 0.000000428 -0.000001031 15 6 0.000000328 -0.000000541 -0.000000892 16 6 0.000000196 -0.000000161 0.000000931 17 6 -0.000000559 0.000001012 0.000001175 18 6 0.000000338 -0.000000690 -0.000001423 19 6 0.000000038 0.000000026 0.000001348 20 6 -0.000000708 0.000001210 0.000001454 21 6 0.000000688 -0.000000576 0.000002539 22 6 0.000000756 -0.000001250 -0.000001349 23 6 -0.000000378 0.000000704 0.000001643 24 6 0.000000217 -0.000000326 -0.000001631 25 6 0.000000001 0.000000350 0.000002937 26 6 0.000000476 -0.000000853 -0.000002116 27 6 -0.000000294 0.000000438 -0.000001388 28 6 0.000000201 -0.000000464 -0.000002344 29 6 -0.000000371 0.000000580 -0.000001585 30 6 -0.000000181 0.000000194 -0.000002104 31 6 -0.000000508 0.000000453 -0.000002235 32 1 0.000000325 -0.000000507 -0.000000483 33 1 0.000000464 -0.000000646 0.000000748 34 1 0.000000650 -0.000001009 0.000000788 35 1 -0.000000624 0.000000840 -0.000001026 36 1 -0.000000501 0.000000726 -0.000000746 37 1 -0.000000271 0.000000291 -0.000001664 38 1 -0.000000402 0.000000687 0.000001017 39 1 -0.000000843 0.000001381 0.000000996 40 1 0.000000313 -0.000000362 0.000001445 41 1 -0.000001091 0.000001750 0.000001659 42 1 0.000000828 -0.000001065 0.000002283 43 1 0.000001104 -0.000001751 -0.000001687 44 1 -0.000000291 0.000000678 0.000003256 45 1 0.000000756 -0.000001320 -0.000002299 46 1 -0.000000482 0.000000616 -0.000001064 47 1 0.000000417 -0.000000825 -0.000002654 48 1 -0.000000821 0.000001115 -0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000029 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= 9.32D-11 DEPred=-1.01D-12 R=-9.23D+01 Trust test=-9.23D+01 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.54456032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 -0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00493 0.00000 0.00000 0.00001 0.00001 3.00494 D9 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 0.00000 0.00000 -1.01380 D11 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0.00000 0.02390 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12422 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.423678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645136 2.625603 2 9 0 -3.560383 -0.997026 1.758465 3 9 0 -6.956538 -0.901355 -1.468942 4 8 0 -0.770052 0.266331 -1.211785 5 7 0 -2.127417 1.985369 0.758438 6 7 0 1.553464 -1.072887 0.258504 7 7 0 -1.847158 2.694285 -0.356574 8 7 0 -3.715129 3.485901 0.629589 9 7 0 8.604801 0.948097 -1.738060 10 6 0 -1.495739 -0.219744 -0.106954 11 6 0 -0.874991 -1.587786 0.300829 12 6 0 -1.371150 0.792302 1.060039 13 6 0 -2.971508 -0.418699 -0.465824 14 6 0 -0.802828 -2.540062 -0.894120 15 6 0 0.486435 -1.413597 0.912338 16 6 0 -3.933701 -0.792078 0.472931 17 6 0 -3.419119 -0.218002 -1.772634 18 6 0 2.652042 -0.969275 1.079841 19 6 0 -5.274920 -0.960549 0.168011 20 6 0 -4.754762 -0.376492 -2.130781 21 6 0 -3.248274 2.459376 1.322250 22 6 0 2.407036 -1.242429 2.403199 23 6 0 -5.662749 -0.745292 -1.148039 24 6 0 3.938456 -0.572860 0.494677 25 6 0 -2.827850 3.582712 -0.387822 26 6 0 5.135990 -0.650125 1.222201 27 6 0 3.975501 -0.100856 -0.826446 28 6 0 6.337637 -0.258601 0.653763 29 6 0 5.172010 0.291852 -1.406240 30 6 0 6.360798 0.216235 -0.666398 31 6 0 7.597639 0.619473 -1.257419 32 1 0 -1.535686 -2.012694 1.063688 33 1 0 -0.318984 1.059882 1.182460 34 1 0 -1.749380 0.384428 1.996080 35 1 0 -0.130770 -2.138352 -1.653802 36 1 0 -1.793457 -2.675392 -1.336227 37 1 0 -0.427952 -3.516444 -0.576261 38 1 0 -0.979131 1.217319 -1.286375 39 1 0 -2.686997 0.064205 -2.521123 40 1 0 -5.989051 -1.246855 0.931385 41 1 0 -5.092931 -0.218765 -3.149160 42 1 0 -3.672760 2.036722 2.221839 43 1 0 3.089898 -1.218576 3.241062 44 1 0 -2.894426 4.325751 -1.170352 45 1 0 5.135247 -1.030768 2.238676 46 1 0 3.048576 -0.045128 -1.387232 47 1 0 7.260731 -0.322578 1.220851 48 1 0 5.194281 0.658984 -2.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550898 4.266661 6.300970 0.000000 5 N 4.998585 3.456606 6.051017 2.946067 0.000000 6 N 2.562269 5.329828 8.685254 3.058428 4.811627 7 N 5.874078 4.586317 6.346003 2.790431 1.350688 8 N 7.092967 4.625466 5.844534 4.736007 2.188384 9 N 9.346485 12.806283 15.673167 9.414332 11.067472 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594505 2.912427 6.360878 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952459 4.125685 6.394054 2.824504 4.996500 15 C 1.749860 4.155261 7.831395 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230562 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249441 9.941113 4.299884 5.628184 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563871 21 C 5.881049 3.497772 5.730313 4.168017 1.341226 22 C 1.713114 6.007162 10.138360 5.043646 5.803894 23 C 7.500755 3.595982 1.342097 4.996591 4.856927 24 C 3.976587 7.616406 11.075405 5.078021 6.588544 25 C 7.018631 5.110494 6.190455 3.988964 2.087109 26 C 4.704941 8.719795 12.390909 6.453334 7.740672 27 C 4.966002 8.017134 10.980122 4.775311 6.641521 28 C 6.079131 9.986813 13.477912 7.367161 8.758053 29 C 6.285009 9.377167 12.187262 5.945298 7.799710 30 C 6.760638 10.285027 13.388223 7.151851 8.786910 31 C 8.185520 11.670907 14.634949 8.375264 10.025271 32 H 2.798283 2.369323 6.085633 3.310276 4.053127 33 H 3.249183 3.881921 7.411714 2.562342 2.075272 34 H 3.285819 2.290110 6.385461 3.356103 2.058563 35 H 4.398230 4.970758 6.939413 2.527164 5.177893 36 H 4.823025 3.939043 5.460974 3.117142 5.120727 37 H 3.893261 4.648714 7.089288 3.851014 5.910969 38 H 5.148868 4.564782 6.344407 0.976553 2.467736 39 H 6.424228 4.494874 4.502041 2.330215 3.841813 40 H 6.966790 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600403 4.761934 5.377899 42 H 5.774125 3.070988 5.747813 4.832160 2.128911 43 H 2.450279 6.817140 11.100254 6.077171 6.606743 44 H 7.961944 6.111744 6.626654 4.581874 3.128245 45 H 4.438191 8.708944 12.648100 6.961372 8.002154 46 H 4.890285 7.381047 10.042018 3.835324 5.959675 47 H 6.784024 10.855432 14.481047 8.411778 9.678728 48 H 7.108608 9.844172 12.288029 6.099598 8.094191 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602104 10.686493 12.799487 0.000000 10 C 3.187327 2.945738 4.381779 10.297829 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560163 2.418867 3.596525 10.362106 1.549720 13 C 4.629038 3.311611 4.122960 11.725939 1.531752 14 C 3.005539 5.364510 6.864066 10.068912 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498529 4.146862 4.286422 12.850320 2.570504 17 C 5.439020 3.599681 4.424612 12.080383 2.544383 18 C 1.375573 5.977270 7.784098 6.859462 4.378855 19 C 6.829908 5.038111 4.734651 14.139402 3.860907 20 C 6.781398 4.586027 4.859892 13.430811 3.839489 21 C 6.055173 2.199263 1.323437 12.334701 3.505949 22 C 2.314530 6.419676 7.936227 7.769216 4.751674 23 C 7.359308 5.197677 4.985597 14.379801 4.327127 24 C 2.448262 6.698671 8.664242 5.391958 5.478789 25 C 6.425594 1.323645 1.353425 11.809736 4.038821 26 C 3.733890 7.902023 9.787758 4.832195 6.777295 27 C 2.826345 6.475875 8.609916 4.833400 5.519627 28 C 4.869045 8.759634 10.727533 3.509554 7.870323 29 C 4.210435 7.492810 9.660630 3.510671 6.812398 30 C 5.062384 8.579467 10.672141 2.592225 7.888487 31 C 6.457101 9.711877 11.821841 1.163351 9.204205 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984704 2.715735 4.210111 9.390201 2.164436 34 H 4.006459 3.298482 3.917984 11.021369 2.202750 35 H 2.762023 5.289912 7.049377 9.265175 2.817257 36 H 4.038944 5.458575 6.746761 11.018843 2.762237 37 H 3.254815 6.374603 7.828949 10.142610 3.496949 38 H 3.747764 1.949213 4.037705 9.598347 1.929525 39 H 5.196232 3.508265 4.763617 11.353377 2.707017 40 H 7.574469 5.860606 5.259351 14.997476 4.724718 41 H 7.517730 5.178748 5.468256 13.819574 4.711136 42 H 6.390443 3.226984 2.153410 12.946212 3.905679 43 H 3.358199 7.254515 8.675268 7.739527 5.764975 44 H 7.139373 2.102542 2.149113 11.998461 4.873260 45 H 4.092923 8.328585 10.065714 5.636323 7.080234 46 H 2.449509 5.703933 7.891985 5.655193 4.724448 47 H 5.836263 9.723342 11.632867 3.489455 8.857167 48 H 4.844465 7.616594 9.834329 3.491472 7.135325 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485194 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391995 5.858031 4.277852 2.217055 19 C 4.446396 4.371226 2.449705 4.860307 5.826877 20 C 4.736305 4.795439 2.440053 4.672060 6.148683 21 C 4.801593 2.524179 3.399577 5.990566 5.395924 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186955 6.519529 24 C 4.923101 5.511372 6.978103 5.317745 3.577391 25 C 5.569736 3.464775 4.004749 6.468803 6.134983 26 C 6.153051 6.667066 8.284595 6.581812 4.721998 27 C 5.197017 5.739620 6.963621 5.365328 4.113422 28 C 7.342568 7.790690 9.377595 7.654231 5.969710 29 C 6.558457 7.010416 8.228375 6.631795 5.498998 30 C 7.519752 7.943265 9.356031 7.678969 6.297372 31 C 8.893008 9.264970 10.649474 8.982344 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615294 34 H 2.743731 1.088849 2.863491 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728799 39 H 3.738430 3.884109 2.130352 3.602699 4.903390 40 H 5.164053 5.049725 3.426894 5.648165 6.477661 41 H 5.618510 5.708875 3.426470 5.373881 7.003764 42 H 4.965365 2.862825 3.707341 6.236398 5.560431 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447502 4.797094 7.182651 6.979107 45 H 6.339438 6.859007 8.567872 6.881360 4.849451 46 H 4.541335 5.120977 6.101636 4.615320 3.704767 47 H 8.284755 8.705067 10.370768 8.626200 6.868521 48 H 7.023326 7.435367 8.466946 6.967788 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429738 4.095833 6.828480 4.139499 4.715408 22 C 6.643320 7.240934 1.373288 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707174 1.467795 9.227313 9.083150 25 C 4.593755 4.088121 7.273503 5.190214 4.735630 26 C 9.101695 9.074452 2.508411 10.468751 10.447217 27 C 8.044977 7.455831 2.477827 9.343357 8.831464 28 C 10.286772 10.054021 3.777593 11.643890 11.437171 29 C 9.360564 8.614041 3.757830 10.638850 9.975592 30 C 10.406319 9.851858 4.267277 11.724802 11.227262 31 C 11.745569 11.060550 5.696124 13.047264 12.423224 32 H 2.754882 3.848762 4.315791 3.986366 4.821228 33 H 4.123028 4.469498 3.599306 5.447252 5.719865 34 H 2.911255 4.165832 4.695159 4.192879 5.161618 35 H 4.560453 3.809870 4.072294 5.582876 4.971213 36 H 3.376473 2.978589 5.339539 4.162212 3.832178 37 H 4.562154 4.610652 4.326327 5.529886 5.567505 38 H 3.982752 2.872305 4.854440 5.031118 4.184332 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335997 4.593901 7.095301 3.970990 5.093096 43 H 7.561441 8.276811 2.219177 8.915178 9.544867 44 H 5.474727 4.613430 7.991494 5.950037 5.147267 45 H 9.242329 9.483057 2.740983 10.614337 10.832013 46 H 7.264319 6.481474 2.664158 8.516887 7.845684 47 H 11.229208 11.091938 4.655976 12.595953 12.474310 48 H 9.686969 8.682652 4.627605 10.907019 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711891 8.830622 0.000000 24 C 7.844005 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229359 7.989398 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161433 27 C 7.959561 3.767477 9.665122 1.403399 7.748978 28 C 9.986188 4.413396 12.144654 2.424900 9.992334 29 C 9.112848 4.950851 10.887348 2.425464 8.710035 30 C 10.065816 5.213670 12.071545 2.799734 9.789894 31 C 11.299281 6.618849 13.330883 4.228608 10.873261 32 H 4.795750 4.234697 4.850845 5.688859 5.923271 33 H 3.249441 3.771210 6.102926 4.611365 3.889071 34 H 2.646911 4.481987 5.145504 5.960040 4.132204 35 H 6.301969 4.868510 5.727060 4.860588 6.450389 36 H 5.962368 5.803519 4.328063 6.373984 6.413525 37 H 6.875244 4.699520 5.950573 5.373743 7.496202 38 H 3.673777 5.579377 5.080084 5.528069 3.133727 39 H 4.563266 7.204542 3.375758 7.307362 4.117123 40 H 4.626098 8.524116 2.163803 9.959938 5.920998 41 H 5.528897 9.387550 2.146254 9.745197 5.216014 42 H 1.080780 6.910112 4.801639 8.229435 3.148696 43 H 7.575063 1.081149 9.802910 2.946120 8.440433 44 H 3.133947 8.478231 5.777507 8.570705 1.081153 45 H 9.127122 2.741350 11.320250 2.164144 9.570455 46 H 7.298229 4.026471 8.742690 2.147550 6.977996 47 H 10.871464 5.079609 13.145595 3.409910 10.937028 48 H 9.411577 5.892240 11.021968 3.410703 8.778527 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716857 4.881150 6.806505 6.119008 6.982084 34 H 7.005534 6.401283 8.222842 7.712976 8.537685 35 H 6.182635 4.658043 7.120295 5.838378 6.975636 36 H 7.659275 6.337901 8.712957 7.571471 8.677675 37 H 6.512120 5.578462 7.609185 6.822871 7.747783 38 H 6.868407 5.147572 7.712170 6.221527 7.433781 39 H 8.701832 6.876632 9.572258 7.940956 9.237192 40 H 11.144829 10.183103 12.369356 11.506581 12.538434 41 H 11.132192 9.361910 12.046646 10.424371 11.727797 42 H 9.263504 8.506302 10.389197 9.717895 10.598507 43 H 2.930090 4.310245 4.261863 5.311686 5.293932 44 H 9.745319 8.179793 10.467791 9.021938 10.139095 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295775 3.306840 0.000000 34 H 9.899862 2.580933 1.778833 0.000000 35 H 8.215291 3.061753 4.278844 4.722918 0.000000 36 H 9.952639 2.503039 4.740266 4.524236 1.775893 37 H 9.054275 2.485513 4.903849 4.855915 1.774415 38 H 8.597630 4.033055 2.560416 3.472967 3.480696 39 H 10.376850 4.299989 4.507260 4.624586 3.483935 40 H 13.887843 4.520672 6.126478 4.665777 6.465093 41 H 12.858145 5.798298 6.571791 6.165765 5.526659 42 H 11.880055 4.722940 3.644494 2.545669 6.708019 43 H 6.628309 5.173742 4.587993 5.247686 5.931136 44 H 11.127781 6.856602 4.778549 5.183767 7.046712 45 H 4.583596 6.844423 5.935911 7.032760 6.641464 46 H 4.599186 5.558218 4.377765 5.886569 3.815873 47 H 2.672600 8.958691 7.704852 9.070994 8.136028 48 H 2.673289 8.038520 6.602096 8.237518 6.064624 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115732 4.659058 2.402307 0.000000 40 H 4.978534 6.192726 6.007488 4.954014 0.000000 41 H 4.495361 6.265503 4.738739 2.502602 4.302423 42 H 6.196420 7.013971 4.498291 5.230510 4.220468 43 H 6.849893 5.676920 6.556544 8.259590 9.368176 44 H 7.089122 8.242358 3.652967 4.475308 6.711776 45 H 7.968165 6.712052 7.407125 9.221831 11.202933 46 H 5.510551 4.979354 4.222129 5.847604 9.407383 47 H 9.698077 8.517408 8.749445 10.635284 13.285135 48 H 7.819024 7.243639 6.302747 7.904246 11.831330 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430400 7.574253 0.000000 44 H 5.422336 4.165623 9.274279 0.000000 45 H 11.588949 9.326884 2.285498 10.236670 0.000000 46 H 8.331787 7.907961 4.774913 7.380440 4.298010 47 H 13.104226 11.229848 4.720160 11.421559 2.460728 48 H 10.349790 10.106320 6.331253 8.969529 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570790546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027823618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1996 880. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000893 -0.000001464 -0.000001041 2 9 0.000000612 -0.000000863 0.000000783 3 9 -0.000000392 0.000000924 0.000001993 4 8 -0.000000382 0.000000640 0.000000471 5 7 0.000000538 -0.000000443 0.000001744 6 7 0.000000108 -0.000000251 -0.000001088 7 7 0.000000048 0.000000473 0.000002196 8 7 0.000000519 -0.000000067 0.000003315 9 7 -0.000000497 0.000000721 -0.000002486 10 6 0.000000073 0.000000112 0.000000298 11 6 0.000000074 -0.000000252 -0.000000491 12 6 0.000000338 -0.000000520 0.000000975 13 6 -0.000000123 0.000000261 0.000000948 14 6 -0.000000354 0.000000516 -0.000001010 15 6 0.000000307 -0.000000396 -0.000000918 16 6 0.000000030 -0.000000184 0.000000965 17 6 -0.000000721 0.000000987 0.000000937 18 6 0.000000342 -0.000000629 -0.000001431 19 6 0.000000098 0.000000024 0.000001358 20 6 -0.000000719 0.000001214 0.000001512 21 6 0.000000224 -0.000000613 0.000002336 22 6 0.000000824 -0.000001280 -0.000001480 23 6 -0.000000532 0.000000713 0.000001525 24 6 0.000000163 -0.000000369 -0.000001608 25 6 -0.000000231 -0.000000032 0.000002608 26 6 0.000000387 -0.000000779 -0.000002058 27 6 -0.000000281 0.000000307 -0.000001424 28 6 0.000000282 -0.000000466 -0.000002364 29 6 -0.000000432 0.000000607 -0.000001606 30 6 -0.000000125 0.000000209 -0.000002089 31 6 -0.000000606 0.000000377 -0.000002183 32 1 0.000000302 -0.000000526 -0.000000504 33 1 0.000000440 -0.000000624 0.000000678 34 1 0.000000728 -0.000001028 0.000000870 35 1 -0.000000605 0.000000858 -0.000001053 36 1 -0.000000527 0.000000734 -0.000000749 37 1 -0.000000277 0.000000309 -0.000001646 38 1 -0.000000394 0.000000682 0.000000995 39 1 -0.000000863 0.000001350 0.000000980 40 1 0.000000290 -0.000000357 0.000001433 41 1 -0.000001076 0.000001745 0.000001690 42 1 0.000000835 -0.000001137 0.000002399 43 1 0.000001093 -0.000001783 -0.000001668 44 1 -0.000000280 0.000000656 0.000003301 45 1 0.000000758 -0.000001287 -0.000002301 46 1 -0.000000473 0.000000626 -0.000001040 47 1 0.000000407 -0.000000808 -0.000002653 48 1 -0.000000820 0.000001112 -0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001112 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 0.000000036 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.91D-11 DEPred=-9.42D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.22575010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.369070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625601 2 9 0 -3.560385 -0.997030 1.758462 3 9 0 -6.956534 -0.901356 -1.468952 4 8 0 -0.770051 0.266343 -1.211778 5 7 0 -2.127422 1.985369 0.758451 6 7 0 1.553467 -1.072886 0.258502 7 7 0 -1.847162 2.694292 -0.356556 8 7 0 -3.715143 3.485891 0.629601 9 7 0 8.604807 0.948076 -1.738068 10 6 0 -1.495739 -0.219738 -0.106950 11 6 0 -0.874990 -1.587782 0.300826 12 6 0 -1.371154 0.792302 1.060048 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802826 -2.540052 -0.894128 15 6 0 0.486436 -1.413594 0.912336 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419117 -0.217995 -1.772635 18 6 0 2.652043 -0.969273 1.079839 19 6 0 -5.274919 -0.960552 0.168005 20 6 0 -4.754758 -0.376486 -2.130784 21 6 0 -3.248286 2.459365 1.322259 22 6 0 2.407036 -1.242424 2.403198 23 6 0 -5.662747 -0.745291 -1.148046 24 6 0 3.938458 -0.572862 0.494676 25 6 0 -2.827862 3.582711 -0.387807 26 6 0 5.135988 -0.650096 1.222210 27 6 0 3.975509 -0.100891 -0.826460 28 6 0 6.337635 -0.258576 0.653770 29 6 0 5.172019 0.291812 -1.406256 30 6 0 6.360802 0.216224 -0.666403 31 6 0 7.597644 0.619456 -1.257426 32 1 0 -1.535685 -2.012694 1.063683 33 1 0 -0.318988 1.059883 1.182470 34 1 0 -1.749382 0.384423 1.996087 35 1 0 -0.130767 -2.138337 -1.653807 36 1 0 -1.793454 -2.675380 -1.336235 37 1 0 -0.427948 -3.516435 -0.576273 38 1 0 -0.979132 1.217331 -1.286364 39 1 0 -2.686994 0.064216 -2.521122 40 1 0 -5.989052 -1.246862 0.931376 41 1 0 -5.092925 -0.218756 -3.149163 42 1 0 -3.672774 2.036703 2.221843 43 1 0 3.089897 -1.218572 3.241062 44 1 0 -2.894438 4.325753 -1.170333 45 1 0 5.135241 -1.030710 2.238695 46 1 0 3.048588 -0.045185 -1.387253 47 1 0 7.260726 -0.322530 1.220867 48 1 0 5.194294 0.658917 -2.427394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266661 6.300971 0.000000 5 N 4.998579 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058429 4.811634 7 N 5.874072 4.586316 6.346006 2.790432 1.350688 8 N 7.092961 4.625458 5.844525 4.736004 2.188384 9 N 9.346486 12.806290 15.673167 9.414335 11.067490 10 C 3.817424 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594499 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952462 4.125686 6.394050 2.824505 4.996500 15 C 1.749860 4.155264 7.831394 2.985432 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615595 2.750762 3.595787 18 C 2.537308 6.249445 9.941112 4.299882 5.628188 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358247 4.139528 4.563873 21 C 5.881045 3.497763 5.730306 4.168013 1.341226 22 C 1.713114 6.007164 10.138359 5.043641 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616411 11.075405 5.078021 6.588553 25 C 7.018625 5.110488 6.190450 3.988961 2.087109 26 C 4.704941 8.719795 12.390907 6.453329 7.740664 27 C 4.966003 8.017143 10.980124 4.775319 6.641551 28 C 6.079132 9.986814 13.477910 7.367158 8.758051 29 C 6.285011 9.377176 12.187263 5.945306 7.799740 30 C 6.760639 10.285033 13.388223 7.151853 8.786924 31 C 8.185520 11.670913 14.634948 8.375266 10.025288 32 H 2.798284 2.369325 6.085633 3.310276 4.053126 33 H 3.249177 3.881922 7.411715 2.562340 2.075271 34 H 3.285812 2.290112 6.385465 3.356103 2.058564 35 H 4.398232 4.970759 6.939409 2.527165 5.177893 36 H 4.823028 3.939043 5.460969 3.117143 5.120726 37 H 3.893266 4.648715 7.089284 3.851014 5.910969 38 H 5.148862 4.564781 6.344407 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330216 3.841816 40 H 6.966791 2.577773 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377902 42 H 5.774121 3.070976 5.747803 4.832156 2.128911 43 H 2.450278 6.817142 11.100254 6.077166 6.606740 44 H 7.961938 6.111739 6.626649 4.581872 3.128245 45 H 4.438191 8.708942 12.648099 6.961364 8.002133 46 H 4.890286 7.381060 10.042020 3.835341 5.959721 47 H 6.784024 10.855432 14.481045 8.411772 9.678717 48 H 7.108609 9.844184 12.288031 6.099611 8.094234 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976992 2.255768 0.000000 9 N 7.602104 10.686510 12.799513 0.000000 10 C 3.187330 2.945739 4.381775 10.297833 0.000000 11 C 2.482803 4.439981 5.823807 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362119 1.549720 13 C 4.629039 3.311613 4.122953 11.725942 1.531752 14 C 3.005536 5.364511 6.864061 10.068904 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146863 4.286413 12.850324 2.570504 17 C 5.439020 3.599686 4.424606 12.080383 2.544383 18 C 1.375573 5.977273 7.784104 6.859462 4.378855 19 C 6.829910 5.038112 4.734642 14.139405 3.860908 20 C 6.781398 4.586031 4.859885 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334724 3.505946 22 C 2.314529 6.419671 7.936226 7.769217 4.751672 23 C 7.359309 5.197680 4.985588 14.379802 4.327128 24 C 2.448262 6.698678 8.664253 5.391958 5.478791 25 C 6.425600 1.323645 1.353426 11.809760 4.038818 26 C 3.733892 7.902014 9.787753 4.832195 6.777292 27 C 2.826342 6.475906 8.609951 4.833400 5.519636 28 C 4.869046 8.759629 10.727534 3.509554 7.870322 29 C 4.210433 7.492842 9.660668 3.510672 6.812406 30 C 5.062384 8.579481 10.672161 2.592225 7.888491 31 C 6.457100 9.711893 11.821864 1.163351 9.204209 32 H 3.327824 4.926441 5.930675 10.929114 2.141651 33 H 2.984712 2.715734 4.210113 9.390216 2.164435 34 H 4.006465 3.298482 3.917985 11.021381 2.202751 35 H 2.762020 5.289913 7.049372 9.265166 2.817257 36 H 4.038942 5.458575 6.746752 11.018835 2.762237 37 H 3.254810 6.374604 7.828943 10.142598 3.496949 38 H 3.747768 1.949214 4.037703 9.598355 1.929525 39 H 5.196231 3.508271 4.763612 11.353376 2.707017 40 H 7.574471 5.860607 5.259342 14.997480 4.724718 41 H 7.517729 5.178753 5.468249 13.819571 4.711137 42 H 6.390450 3.226984 2.153410 12.946235 3.905674 43 H 3.358199 7.254510 8.675268 7.739530 5.764973 44 H 7.139379 2.102542 2.149113 11.998486 4.873257 45 H 4.092927 8.328561 10.065693 5.636322 7.080228 46 H 2.449504 5.703984 7.892037 5.655193 4.724463 47 H 5.836265 9.723328 11.632857 3.489454 8.857164 48 H 4.844461 7.616641 9.834382 3.491473 7.135338 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837529 4.485196 17 C 3.556422 3.638535 1.395847 3.606757 4.887931 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736303 4.795441 2.440053 4.672056 6.148682 21 C 4.801590 2.524179 3.399570 5.990560 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519529 24 C 4.923101 5.511378 6.978105 5.317742 3.577391 25 C 5.569733 3.464775 4.004743 6.468798 6.134982 26 C 6.153053 6.667061 8.284594 6.581818 4.722000 27 C 5.197015 5.739644 6.963627 5.365312 4.113421 28 C 7.342569 7.790689 9.377594 7.654234 5.969711 29 C 6.558454 7.010439 8.228381 6.631779 5.498997 30 C 7.519751 7.943276 9.356033 7.678963 6.297372 31 C 8.893007 9.264982 10.649477 8.982336 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863493 4.219226 3.066964 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164054 5.049726 3.426894 5.648163 6.477662 41 H 5.618509 5.708877 3.426470 5.373877 7.003763 42 H 4.965360 2.862824 3.707332 6.236391 5.560431 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797089 7.182646 6.979107 45 H 6.339443 6.858991 8.567868 6.881376 4.849455 46 H 4.541330 5.121013 6.101646 4.615292 3.704764 47 H 8.284758 8.705059 10.370765 8.626208 6.868523 48 H 7.023322 7.435398 8.466955 6.967765 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429729 4.095827 6.828486 4.139490 4.715402 22 C 6.643321 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083149 25 C 4.593749 4.088116 7.273507 5.190208 4.735624 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044984 7.455833 2.477827 9.343362 8.831465 28 C 10.286772 10.054019 3.777594 11.643890 11.437169 29 C 9.360571 8.614044 3.757830 10.638855 9.975593 30 C 10.406322 9.851858 4.267277 11.724805 11.227261 31 C 11.745573 11.060550 5.696124 13.047267 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599311 5.447252 5.719866 34 H 2.911258 4.165835 4.695162 4.192882 5.161621 35 H 4.560452 3.809866 4.072293 5.582874 4.971209 36 H 3.376471 2.978585 5.339538 4.162208 3.832173 37 H 4.562153 4.610648 4.326325 5.529884 5.567501 38 H 3.982752 2.872306 4.854440 5.031118 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335985 4.593894 7.095307 3.970978 5.093088 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474722 4.613426 7.991497 5.950031 5.147263 45 H 9.242326 9.483054 2.740984 10.614336 10.832010 46 H 7.264329 6.481480 2.664157 8.516895 7.845687 47 H 11.229207 11.091935 4.655977 12.595951 12.474307 48 H 9.686979 8.682657 4.627605 10.907026 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844016 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229353 7.989408 0.000000 26 C 8.942864 3.031957 11.056213 1.403336 9.161426 27 C 7.959593 3.767479 9.665125 1.403399 7.749013 28 C 9.986189 4.413396 12.144653 2.424900 9.992333 29 C 9.112882 4.950854 10.887351 2.425464 8.710071 30 C 10.065835 5.213671 12.071545 2.799734 9.789913 31 C 11.299303 6.618850 13.330884 4.228608 10.873283 32 H 4.795746 4.234698 4.850845 5.688860 5.923268 33 H 3.249443 3.771207 6.102927 4.611373 3.889071 34 H 2.646912 4.481984 5.145508 5.960046 4.132204 35 H 6.301965 4.868511 5.727056 4.860585 6.450385 36 H 5.962360 5.803520 4.328058 6.373981 6.413519 37 H 6.875239 4.699523 5.950569 5.373738 7.496197 38 H 3.673775 5.579373 5.080085 5.528072 3.133725 39 H 4.563262 7.204539 3.375758 7.307360 4.117121 40 H 4.626089 8.524117 2.163803 9.959941 5.920991 41 H 5.528891 9.387547 2.146254 9.745195 5.216009 42 H 1.080780 6.910113 4.801629 8.229446 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440431 44 H 3.133947 8.478228 5.777501 8.570714 1.081153 45 H 9.127103 2.741347 11.320248 2.164144 9.570432 46 H 7.298277 4.026474 8.742695 2.147549 6.978050 47 H 10.871456 5.079608 13.145593 3.409910 10.937017 48 H 9.411624 5.892243 11.021972 3.410703 8.778580 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716850 4.881178 6.806504 6.119035 6.982097 34 H 7.005529 6.401303 8.222841 7.712996 8.537694 35 H 6.182641 4.658025 7.120298 5.838360 6.975628 36 H 7.659281 6.337886 8.712960 7.571456 8.677669 37 H 6.512130 5.578438 7.609190 6.822848 7.747774 38 H 6.868401 5.147591 7.712167 6.221545 7.433788 39 H 8.701829 6.876634 9.572255 7.940958 9.237191 40 H 11.144830 10.183109 12.369357 11.506587 12.538437 41 H 11.132189 9.361909 12.046643 10.424370 11.727795 42 H 9.263501 8.506333 10.389199 9.717927 10.598526 43 H 2.930088 4.310250 4.261863 5.311690 5.293935 44 H 9.745311 8.179829 10.467789 9.021977 10.139114 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295790 3.306841 0.000000 34 H 9.899872 2.580933 1.778833 0.000000 35 H 8.215283 3.061753 4.278844 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524236 1.775893 37 H 9.054264 2.485513 4.903850 4.855916 1.774415 38 H 8.597638 4.033055 2.560415 3.472968 3.480696 39 H 10.376849 4.299988 4.507261 4.624589 3.483931 40 H 13.887847 4.520673 6.126479 4.665780 6.465091 41 H 12.858142 5.798297 6.571792 6.165769 5.526653 42 H 11.880077 4.722934 3.644497 2.545670 6.708014 43 H 6.628312 5.173742 4.587990 5.247683 5.931137 44 H 11.127803 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935891 7.032744 6.641480 46 H 4.599186 5.558213 4.377810 5.886600 3.815840 47 H 2.672599 8.958694 7.704843 9.070986 8.136035 48 H 2.673289 8.038516 6.602134 8.237546 6.064598 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115728 4.659054 2.402309 0.000000 40 H 4.978531 6.192725 6.007488 4.954014 0.000000 41 H 4.495356 6.265497 4.738740 2.502602 4.302423 42 H 6.196411 7.013964 4.498289 5.230506 4.220456 43 H 6.849894 5.676923 6.556539 8.259587 9.368178 44 H 7.089116 8.242354 3.652965 4.475306 6.711770 45 H 7.968179 6.712075 7.407111 9.221827 11.202933 46 H 5.510526 4.979314 4.222162 5.847608 9.407391 47 H 9.698085 8.517421 8.749437 10.635280 13.285135 48 H 7.819002 7.243606 6.302775 7.904249 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574255 0.000000 44 H 5.422332 4.165623 9.274276 0.000000 45 H 11.588946 9.326867 2.285490 10.236646 0.000000 46 H 8.331788 7.908005 4.774918 7.380495 4.298010 47 H 13.104222 11.229842 4.720158 11.421546 2.460727 48 H 10.349790 10.106364 6.331259 8.969586 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570759053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027791863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1535 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000863 -0.000001339 -0.000001190 2 9 0.000000563 -0.000000831 0.000000681 3 9 -0.000000673 0.000000902 0.000001921 4 8 -0.000000480 0.000000642 0.000000351 5 7 0.000000096 -0.000000244 0.000001818 6 7 0.000000040 -0.000000139 -0.000001057 7 7 -0.000000131 -0.000000047 0.000001939 8 7 0.000000113 -0.000000434 0.000002958 9 7 -0.000000588 0.000000682 -0.000002452 10 6 -0.000000110 0.000000014 0.000000560 11 6 0.000000111 -0.000000087 -0.000000492 12 6 0.000000440 -0.000000497 0.000000875 13 6 -0.000000210 0.000000319 0.000000694 14 6 -0.000000376 0.000000422 -0.000001010 15 6 0.000000220 -0.000000608 -0.000000814 16 6 0.000000309 -0.000000151 0.000000965 17 6 -0.000000482 0.000001005 0.000001282 18 6 0.000000411 -0.000000648 -0.000001325 19 6 -0.000000012 0.000000022 0.000001350 20 6 -0.000000758 0.000001198 0.000001442 21 6 0.000000841 -0.000000673 0.000002539 22 6 0.000000817 -0.000001353 -0.000001434 23 6 -0.000000259 0.000000726 0.000001646 24 6 0.000000137 -0.000000362 -0.000001683 25 6 0.000000155 0.000000512 0.000003114 26 6 0.000000482 -0.000000776 -0.000002088 27 6 -0.000000289 0.000000356 -0.000001416 28 6 0.000000215 -0.000000519 -0.000002299 29 6 -0.000000465 0.000000596 -0.000001575 30 6 -0.000000239 0.000000174 -0.000002060 31 6 -0.000000347 0.000000496 -0.000002309 32 1 0.000000375 -0.000000526 -0.000000506 33 1 0.000000416 -0.000000606 0.000000705 34 1 0.000000690 -0.000001020 0.000000774 35 1 -0.000000606 0.000000853 -0.000001051 36 1 -0.000000500 0.000000720 -0.000000750 37 1 -0.000000268 0.000000288 -0.000001676 38 1 -0.000000366 0.000000691 0.000000999 39 1 -0.000000862 0.000001357 0.000001006 40 1 0.000000314 -0.000000364 0.000001460 41 1 -0.000001098 0.000001749 0.000001651 42 1 0.000000809 -0.000001028 0.000002319 43 1 0.000001126 -0.000001764 -0.000001699 44 1 -0.000000303 0.000000671 0.000003257 45 1 0.000000747 -0.000001331 -0.000002276 46 1 -0.000000469 0.000000647 -0.000001057 47 1 0.000000426 -0.000000831 -0.000002654 48 1 -0.000000822 0.000001138 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001113 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 0.000000038 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.32D-11 DEPred=-6.37D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.71215787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.071423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645141 2.625603 2 9 0 -3.560381 -0.997024 1.758467 3 9 0 -6.956541 -0.901353 -1.468936 4 8 0 -0.770053 0.266324 -1.211789 5 7 0 -2.127412 1.985370 0.758432 6 7 0 1.553463 -1.072888 0.258505 7 7 0 -1.847153 2.694282 -0.356582 8 7 0 -3.715119 3.485906 0.629582 9 7 0 8.604797 0.948110 -1.738055 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874992 -1.587789 0.300829 12 6 0 -1.371148 0.792301 1.060035 13 6 0 -2.971509 -0.418701 -0.465824 14 6 0 -0.802830 -2.540067 -0.894119 15 6 0 0.486434 -1.413600 0.912338 16 6 0 -3.933701 -0.792077 0.472933 17 6 0 -3.419122 -0.218006 -1.772634 18 6 0 2.652041 -0.969278 1.079841 19 6 0 -5.274921 -0.960548 0.168015 20 6 0 -4.754765 -0.376494 -2.130778 21 6 0 -3.248266 2.459381 1.322245 22 6 0 2.407036 -1.242434 2.403199 23 6 0 -5.662751 -0.745291 -1.148035 24 6 0 3.938454 -0.572861 0.494678 25 6 0 -2.827842 3.582712 -0.387830 26 6 0 5.135990 -0.650136 1.222199 27 6 0 3.975498 -0.100843 -0.826441 28 6 0 6.337636 -0.258607 0.653762 29 6 0 5.172006 0.291869 -1.406234 30 6 0 6.360795 0.216242 -0.666395 31 6 0 7.597636 0.619483 -1.257415 32 1 0 -1.535687 -2.012695 1.063689 33 1 0 -0.318981 1.059879 1.182456 34 1 0 -1.749378 0.384430 1.996076 35 1 0 -0.130771 -2.138359 -1.653800 36 1 0 -1.793459 -2.675396 -1.336225 37 1 0 -0.427955 -3.516449 -0.576258 38 1 0 -0.979129 1.217313 -1.286380 39 1 0 -2.687000 0.064199 -2.521124 40 1 0 -5.989051 -1.246851 0.931391 41 1 0 -5.092935 -0.218768 -3.149157 42 1 0 -3.672753 2.036730 2.221835 43 1 0 3.089898 -1.218581 3.241061 44 1 0 -2.894416 4.325750 -1.170361 45 1 0 5.135248 -1.030790 2.238669 46 1 0 3.048571 -0.045107 -1.387224 47 1 0 7.260732 -0.322592 1.220847 48 1 0 5.194275 0.659011 -2.427358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550901 4.266662 6.300970 0.000000 5 N 4.998589 3.456608 6.051018 2.946067 0.000000 6 N 2.562269 5.329826 8.685255 3.058428 4.811623 7 N 5.874082 4.586319 6.346004 2.790430 1.350688 8 N 7.092970 4.625471 5.844539 4.736008 2.188384 9 N 9.346484 12.806279 15.673168 9.414330 11.067460 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395155 3.813846 12 C 3.594509 2.912427 6.360878 2.408143 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826810 14 C 3.952458 4.125685 6.394056 2.824504 4.996500 15 C 1.749860 4.155260 7.831395 2.985436 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249439 9.941113 4.299885 5.628181 19 C 6.549094 2.338913 2.347544 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563870 21 C 5.881053 3.497777 5.730316 4.168017 1.341225 22 C 1.713114 6.007160 10.138360 5.043648 5.803895 23 C 7.500754 3.595982 1.342097 4.996591 4.856927 24 C 3.976587 7.616404 11.075405 5.078022 6.588539 25 C 7.018634 5.110498 6.190459 3.988964 2.087109 26 C 4.704941 8.719793 12.390909 6.453336 7.740671 27 C 4.966001 8.017129 10.980122 4.775307 6.641507 28 C 6.079131 9.986810 13.477912 7.367163 8.758050 29 C 6.285009 9.377162 12.187262 5.945295 7.799694 30 C 6.760638 10.285023 13.388224 7.151850 8.786900 31 C 8.185519 11.670903 14.634949 8.375262 10.025260 32 H 2.798283 2.369322 6.085633 3.310276 4.053128 33 H 3.249187 3.881921 7.411714 2.562343 2.075271 34 H 3.285822 2.290110 6.385459 3.356103 2.058563 35 H 4.398229 4.970759 6.939416 2.527164 5.177893 36 H 4.823024 3.939044 5.460976 3.117140 5.120727 37 H 3.893258 4.648713 7.089290 3.851014 5.910969 38 H 5.148870 4.564783 6.344409 0.976553 2.467736 39 H 6.424230 4.494874 4.502041 2.330214 3.841812 40 H 6.966788 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377899 42 H 5.774129 3.070994 5.747816 4.832161 2.128911 43 H 2.450279 6.817139 11.100254 6.077174 6.606745 44 H 7.961947 6.111748 6.626659 4.581874 3.128245 45 H 4.438191 8.708944 12.648101 6.961376 8.002160 46 H 4.890284 7.381041 10.042017 3.835318 5.959655 47 H 6.784024 10.855431 14.481047 8.411780 9.678727 48 H 7.108607 9.844166 12.288029 6.099592 8.094171 6 7 8 9 10 6 N 0.000000 7 N 5.112151 0.000000 8 N 6.976981 2.255768 0.000000 9 N 7.602105 10.686479 12.799471 0.000000 10 C 3.187326 2.945738 4.381780 10.297826 0.000000 11 C 2.482803 4.439980 5.823812 10.022686 1.556649 12 C 3.560159 2.418867 3.596525 10.362098 1.549720 13 C 4.629037 3.311612 4.122963 11.725937 1.531752 14 C 3.005540 5.364510 6.864069 10.068915 2.546298 15 C 1.296971 4.891880 6.460508 8.860591 2.528489 16 C 5.498527 4.146864 4.286427 12.850317 2.570504 17 C 5.439021 3.599682 4.424615 12.080383 2.544383 18 C 1.375573 5.977268 7.784094 6.859462 4.378854 19 C 6.829907 5.038112 4.734657 14.139400 3.860907 20 C 6.781399 4.586027 4.859896 13.430811 3.839489 21 C 6.055169 2.199263 1.323437 12.334686 3.505951 22 C 2.314530 6.419677 7.936227 7.769215 4.751676 23 C 7.359309 5.197678 4.985602 14.379801 4.327127 24 C 2.448262 6.698665 8.664235 5.391958 5.478787 25 C 6.425590 1.323645 1.353425 11.809720 4.038822 26 C 3.733889 7.902023 9.787756 4.832195 6.777295 27 C 2.826346 6.475859 8.609899 4.833400 5.519622 28 C 4.869044 8.759630 10.727528 3.509554 7.870322 29 C 4.210436 7.492793 9.660611 3.510671 6.812393 30 C 5.062384 8.579457 10.672128 2.592225 7.888485 31 C 6.457101 9.711865 11.821825 1.163351 9.204202 32 H 3.327824 4.926441 5.930682 10.929115 2.141651 33 H 2.984699 2.715735 4.210110 9.390191 2.164436 34 H 4.006456 3.298482 3.917984 11.021362 2.202749 35 H 2.762025 5.289911 7.049379 9.265178 2.817257 36 H 4.038945 5.458574 6.746764 11.018847 2.762237 37 H 3.254817 6.374603 7.828951 10.142617 3.496949 38 H 3.747761 1.949212 4.037706 9.598340 1.929526 39 H 5.196233 3.508265 4.763618 11.353378 2.707016 40 H 7.574468 5.860608 5.259358 14.997473 4.724718 41 H 7.517731 5.178748 5.468259 13.819576 4.711136 42 H 6.390440 3.226984 2.153410 12.946198 3.905681 43 H 3.358199 7.254516 8.675268 7.739526 5.764977 44 H 7.139369 2.102542 2.149113 11.998443 4.873261 45 H 4.092922 8.328590 10.065719 5.636324 7.080236 46 H 2.449511 5.703910 7.891962 5.655193 4.724441 47 H 5.836262 9.723342 11.632865 3.489455 8.857168 48 H 4.844466 7.616571 9.834304 3.491472 7.135319 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556424 3.638533 1.395847 3.606763 4.887933 18 C 3.664611 4.391993 5.858031 4.277853 2.217055 19 C 4.446397 4.371226 2.449705 4.860309 5.826876 20 C 4.736305 4.795439 2.440053 4.672062 6.148684 21 C 4.801594 2.524179 3.399580 5.990568 5.395924 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511367 6.978103 5.317747 3.577391 25 C 5.569736 3.464775 4.004752 6.468804 6.134982 26 C 6.153050 6.667066 8.284596 6.581810 4.721998 27 C 5.197018 5.739610 6.963618 5.365334 4.113423 28 C 7.342567 7.790688 9.377595 7.654231 5.969710 29 C 6.558458 7.010405 8.228373 6.631801 5.498998 30 C 7.519752 7.943258 9.356029 7.678973 6.297372 31 C 8.893008 9.264962 10.649472 8.982347 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863490 4.219225 3.066962 35 H 2.162769 4.182368 3.526798 1.090940 2.737021 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416604 2.705445 3.781911 3.728799 39 H 3.738430 3.884108 2.130352 3.602700 4.903391 40 H 5.164053 5.049725 3.426894 5.648166 6.477660 41 H 5.618511 5.708875 3.426470 5.373884 7.003765 42 H 4.965367 2.862825 3.707344 6.236401 5.560432 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419690 4.447502 4.797096 7.182651 6.979107 45 H 6.339437 6.859011 8.567873 6.881355 4.849450 46 H 4.541337 5.120962 6.101632 4.615330 3.704768 47 H 8.284754 8.705067 10.370769 8.626199 6.868521 48 H 7.023327 7.435352 8.466942 6.967797 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749817 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429742 4.095835 6.828476 4.139503 4.715410 22 C 6.643319 7.240935 1.373287 8.005496 8.520457 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875237 7.707175 1.467795 9.227312 9.083151 25 C 4.593759 4.088123 7.273499 5.190219 4.735632 26 C 9.101695 9.074453 2.508410 10.468750 10.447218 27 C 8.044973 7.455830 2.477827 9.343355 8.831464 28 C 10.286771 10.054022 3.777593 11.643889 11.437173 29 C 9.360561 8.614041 3.757829 10.638848 9.975593 30 C 10.406316 9.851858 4.267277 11.724801 11.227262 31 C 11.745566 11.060550 5.696124 13.047262 12.423225 32 H 2.754881 3.848761 4.315791 3.986366 4.821228 33 H 4.123028 4.469498 3.599303 5.447251 5.719865 34 H 2.911254 4.165831 4.695157 4.192877 5.161616 35 H 4.560455 3.809873 4.072294 5.582878 4.971217 36 H 3.376475 2.978590 5.339539 4.162214 3.832180 37 H 4.562155 4.610653 4.326329 5.529887 5.567507 38 H 3.982753 2.872307 4.854439 5.031120 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.336001 4.593903 7.095298 3.970994 5.093098 43 H 7.561440 8.276812 2.219177 8.915177 9.544868 44 H 5.474731 4.613433 7.991490 5.950041 5.147271 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264315 6.481473 2.664158 8.516884 7.845683 47 H 11.229208 11.091940 4.655976 12.595953 12.474311 48 H 9.686965 8.682651 4.627605 10.907016 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711894 8.830622 0.000000 24 C 7.843998 2.536931 9.742247 0.000000 25 C 2.088776 7.646949 5.229363 7.989391 0.000000 26 C 8.942867 3.031958 11.056215 1.403336 9.161431 27 C 7.959545 3.767476 9.665122 1.403399 7.748961 28 C 9.986184 4.413396 12.144655 2.424900 9.992329 29 C 9.112831 4.950851 10.887347 2.425464 8.710015 30 C 10.065805 5.213670 12.071545 2.799734 9.789881 31 C 11.299268 6.618848 13.330883 4.228608 10.873247 32 H 4.795753 4.234697 4.850845 5.688859 5.923273 33 H 3.249439 3.771211 6.102926 4.611359 3.889070 34 H 2.646911 4.481988 5.145502 5.960037 4.132204 35 H 6.301971 4.868510 5.727063 4.860590 6.450390 36 H 5.962371 5.803519 4.328065 6.373985 6.413527 37 H 6.875246 4.699520 5.950574 5.373746 7.496203 38 H 3.673777 5.579378 5.080086 5.528066 3.133727 39 H 4.563266 7.204544 3.375758 7.307363 4.117125 40 H 4.626102 8.524114 2.163803 9.959937 5.921002 41 H 5.528898 9.387551 2.146254 9.745199 5.216016 42 H 1.080780 6.910111 4.801642 8.229429 3.148696 43 H 7.575063 1.081149 9.802910 2.946120 8.440433 44 H 3.133947 8.478231 5.777511 8.570698 1.081153 45 H 9.127127 2.741351 11.320250 2.164144 9.570460 46 H 7.298208 4.026470 8.742689 2.147550 6.977972 47 H 10.871462 5.079609 13.145596 3.409910 10.937027 48 H 9.411555 5.892239 11.021967 3.410703 8.778501 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131960 8.076763 7.510305 8.385451 33 H 5.716856 4.881136 6.806503 6.118995 6.982076 34 H 7.005535 6.401273 8.222841 7.712966 8.537678 35 H 6.182633 4.658050 7.120294 5.838385 6.975639 36 H 7.659274 6.337907 8.712957 7.571477 8.677678 37 H 6.512119 5.578472 7.609186 6.822881 7.747789 38 H 6.868407 5.147563 7.712169 6.221517 7.433775 39 H 8.701834 6.876632 9.572260 7.940957 9.237193 40 H 11.144828 10.183101 12.369354 11.506578 12.538431 41 H 11.132194 9.361911 12.046648 10.424373 11.727799 42 H 9.263502 8.506288 10.389192 9.717879 10.598497 43 H 2.930091 4.310244 4.261863 5.311684 5.293930 44 H 9.745318 8.179775 10.467786 9.021918 10.139082 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295766 3.306840 0.000000 34 H 9.899855 2.580933 1.778833 0.000000 35 H 8.215295 3.061753 4.278843 4.722917 0.000000 36 H 9.952642 2.503040 4.740266 4.524236 1.775893 37 H 9.054281 2.485512 4.903848 4.855915 1.774415 38 H 8.597624 4.033056 2.560416 3.472967 3.480696 39 H 10.376851 4.299988 4.507260 4.624584 3.483938 40 H 13.887841 4.520671 6.126478 4.665775 6.465095 41 H 12.858146 5.798298 6.571791 6.165764 5.526662 42 H 11.880043 4.722944 3.644493 2.545669 6.708022 43 H 6.628308 5.173742 4.587995 5.247687 5.931135 44 H 11.127765 6.856604 4.778548 5.183767 7.046712 45 H 4.583596 6.844421 5.935916 7.032765 6.641459 46 H 4.599186 5.558220 4.377746 5.886556 3.815885 47 H 2.672600 8.958690 7.704852 9.070995 8.136025 48 H 2.673289 8.038521 6.602079 8.237505 6.064634 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115732 4.659059 2.402309 0.000000 40 H 4.978536 6.192727 6.007489 4.954014 0.000000 41 H 4.495363 6.265505 4.738741 2.502602 4.302423 42 H 6.196424 7.013974 4.498292 5.230511 4.220473 43 H 6.849893 5.676919 6.556545 8.259592 9.368174 44 H 7.089123 8.242358 3.652967 4.475310 6.711781 45 H 7.968160 6.712045 7.407128 9.221833 11.202932 46 H 5.510560 4.979369 4.222114 5.847603 9.407379 47 H 9.698075 8.517406 8.749446 10.635287 13.285134 48 H 7.819032 7.243653 6.302734 7.904245 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422339 4.165623 9.274280 0.000000 45 H 11.588951 9.326888 2.285501 10.236675 0.000000 46 H 8.331788 7.907942 4.774911 7.380415 4.298010 47 H 13.104228 11.229847 4.720161 11.421558 2.460729 48 H 10.349791 10.106300 6.331251 8.969501 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570820375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027853589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000888 -0.000001487 -0.000000932 2 9 0.000000640 -0.000000871 0.000000832 3 9 -0.000000315 0.000000934 0.000002011 4 8 -0.000000336 0.000000616 0.000000532 5 7 0.000000566 -0.000000527 0.000001831 6 7 0.000000221 -0.000000221 -0.000001081 7 7 0.000000107 0.000000569 0.000002180 8 7 0.000000640 -0.000000087 0.000003367 9 7 -0.000000578 0.000000691 -0.000002445 10 6 0.000000079 0.000000176 0.000000218 11 6 0.000000018 -0.000000241 -0.000000497 12 6 0.000000331 -0.000000594 0.000000937 13 6 -0.000000089 0.000000277 0.000001015 14 6 -0.000000334 0.000000522 -0.000001039 15 6 0.000000396 -0.000000376 -0.000000954 16 6 -0.000000055 -0.000000180 0.000000925 17 6 -0.000000737 0.000000983 0.000000890 18 6 0.000000247 -0.000000643 -0.000001530 19 6 0.000000136 0.000000023 0.000001363 20 6 -0.000000704 0.000001219 0.000001504 21 6 0.000000060 -0.000000517 0.000002251 22 6 0.000000817 -0.000001251 -0.000001529 23 6 -0.000000618 0.000000691 0.000001533 24 6 0.000000179 -0.000000372 -0.000001570 25 6 -0.000000375 -0.000000050 0.000002579 26 6 0.000000281 -0.000000776 -0.000002094 27 6 -0.000000299 0.000000263 -0.000001337 28 6 0.000000246 -0.000000549 -0.000002141 29 6 -0.000000647 0.000000604 -0.000001731 30 6 -0.000000292 0.000000157 -0.000002006 31 6 -0.000000171 0.000000521 -0.000002394 32 1 0.000000285 -0.000000543 -0.000000483 33 1 0.000000500 -0.000000646 0.000000671 34 1 0.000000730 -0.000001013 0.000000902 35 1 -0.000000611 0.000000851 -0.000001043 36 1 -0.000000533 0.000000733 -0.000000748 37 1 -0.000000275 0.000000307 -0.000001639 38 1 -0.000000453 0.000000651 0.000001008 39 1 -0.000000855 0.000001374 0.000000964 40 1 0.000000292 -0.000000355 0.000001420 41 1 -0.000001068 0.000001746 0.000001690 42 1 0.000000869 -0.000001153 0.000002382 43 1 0.000001063 -0.000001792 -0.000001655 44 1 -0.000000264 0.000000645 0.000003312 45 1 0.000000782 -0.000001255 -0.000002316 46 1 -0.000000449 0.000000619 -0.000001042 47 1 0.000000460 -0.000000795 -0.000002654 48 1 -0.000000777 0.000001122 -0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003367 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000058 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 1.55D-11 DEPred=-1.07D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.01811159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 -0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 -0.00001 -0.00001 -2.84976 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 -0.00001 -0.00001 1.06478 D12 3.13354 -0.00000 0.00000 -0.00001 -0.00001 3.13354 D13 1.94247 -0.00000 0.00000 -0.00002 -0.00002 1.94245 D14 -2.26213 -0.00000 0.00000 -0.00002 -0.00002 -2.26215 D15 -0.19338 -0.00000 0.00000 -0.00002 -0.00002 -0.19340 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00001 0.00001 -2.99233 D19 0.15688 0.00000 0.00000 0.00001 0.00001 0.15689 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12716 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00001 0.00001 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00001 0.00001 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13142 D28 -0.00969 -0.00000 0.00000 -0.00001 -0.00001 -0.00970 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-0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00001 -0.00001 -3.12578 D87 3.12984 0.00000 0.00000 0.00001 0.00001 3.12985 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96346 -0.00000 0.00000 -0.00005 -0.00005 -2.96351 D90 0.18048 -0.00000 0.00000 -0.00005 -0.00005 0.18043 D91 0.19367 -0.00000 0.00000 -0.00005 -0.00005 0.19362 D92 -2.94558 -0.00000 0.00000 -0.00005 -0.00005 -2.94563 D93 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12004 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12422 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.397043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645119 2.625601 2 9 0 -3.560387 -0.997037 1.758459 3 9 0 -6.956530 -0.901360 -1.468962 4 8 0 -0.770050 0.266354 -1.211771 5 7 0 -2.127430 1.985369 0.758462 6 7 0 1.553469 -1.072884 0.258501 7 7 0 -1.847170 2.694298 -0.356541 8 7 0 -3.715158 3.485883 0.629613 9 7 0 8.604815 0.948052 -1.738076 10 6 0 -1.495740 -0.219733 -0.106947 11 6 0 -0.874988 -1.587778 0.300824 12 6 0 -1.371158 0.792303 1.060055 13 6 0 -2.971507 -0.418692 -0.465824 14 6 0 -0.802822 -2.540043 -0.894133 15 6 0 0.486438 -1.413589 0.912335 16 6 0 -3.933702 -0.792081 0.472924 17 6 0 -3.419114 -0.217988 -1.772635 18 6 0 2.652045 -0.969268 1.079839 19 6 0 -5.274919 -0.960558 0.167998 20 6 0 -4.754754 -0.376481 -2.130788 21 6 0 -3.248299 2.459357 1.322267 22 6 0 2.407036 -1.242414 2.403198 23 6 0 -5.662744 -0.745293 -1.148053 24 6 0 3.938461 -0.572862 0.494674 25 6 0 -2.827875 3.582711 -0.387793 26 6 0 5.135988 -0.650077 1.222216 27 6 0 3.975517 -0.100916 -0.826471 28 6 0 6.337636 -0.258563 0.653774 29 6 0 5.172027 0.291781 -1.406268 30 6 0 6.360807 0.216212 -0.666409 31 6 0 7.597651 0.619438 -1.257433 32 1 0 -1.535682 -2.012694 1.063680 33 1 0 -0.318993 1.059887 1.182479 34 1 0 -1.749386 0.384420 1.996092 35 1 0 -0.130764 -2.138324 -1.653811 36 1 0 -1.793450 -2.675372 -1.336241 37 1 0 -0.427943 -3.516426 -0.576282 38 1 0 -0.979135 1.217341 -1.286355 39 1 0 -2.686991 0.064228 -2.521120 40 1 0 -5.989052 -1.246872 0.931366 41 1 0 -5.092920 -0.218748 -3.149167 42 1 0 -3.672787 2.036689 2.221849 43 1 0 3.089896 -1.218560 3.241063 44 1 0 -2.894452 4.325756 -1.170316 45 1 0 5.135238 -1.030670 2.238709 46 1 0 3.048597 -0.045225 -1.387269 47 1 0 7.260724 -0.322501 1.220877 48 1 0 5.194306 0.658866 -2.427413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550887 4.266661 6.300971 0.000000 5 N 4.998571 3.456602 6.051018 2.946067 0.000000 6 N 2.562269 5.329836 8.685254 3.058431 4.811642 7 N 5.874064 4.586315 6.346006 2.790433 1.350688 8 N 7.092954 4.625453 5.844519 4.736003 2.188384 9 N 9.346487 12.806298 15.673169 9.414341 11.067512 10 C 3.817420 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594492 2.912426 6.360880 2.408141 1.444407 13 C 4.996165 2.372487 4.137592 2.423249 2.826809 14 C 3.952466 4.125685 6.394047 2.824505 4.996500 15 C 1.749860 4.155266 7.831394 2.985431 4.290559 16 C 5.230960 1.354242 3.594489 3.737268 3.325414 17 C 6.230557 3.618770 3.615595 2.750762 3.595787 18 C 2.537308 6.249448 9.941112 4.299881 5.628193 19 C 6.549095 2.338913 2.347543 4.868564 4.351300 20 C 7.389887 4.115561 2.358247 4.139528 4.563873 21 C 5.881037 3.497759 5.730301 4.168012 1.341226 22 C 1.713114 6.007166 10.138359 5.043636 5.803889 23 C 7.500754 3.595982 1.342097 4.996593 4.856928 24 C 3.976588 7.616416 11.075405 5.078023 6.588563 25 C 7.018617 5.110485 6.190445 3.988960 2.087109 26 C 4.704941 8.719797 12.390907 6.453327 7.740665 27 C 4.966004 8.017152 10.980125 4.775327 6.641578 28 C 6.079132 9.986818 13.477910 7.367157 8.758056 29 C 6.285011 9.377185 12.187265 5.945314 7.799768 30 C 6.760640 10.285040 13.388224 7.151857 8.786942 31 C 8.185522 11.670921 14.634950 8.375272 10.025308 32 H 2.798286 2.369326 6.085633 3.310276 4.053126 33 H 3.249168 3.881922 7.411715 2.562338 2.075271 34 H 3.285805 2.290113 6.385466 3.356103 2.058564 35 H 4.398235 4.970758 6.939405 2.527165 5.177894 36 H 4.823031 3.939040 5.460965 3.117145 5.120725 37 H 3.893273 4.648714 7.089281 3.851014 5.910969 38 H 5.148856 4.564780 6.344406 0.976553 2.467737 39 H 6.424222 4.494874 4.502040 2.330217 3.841816 40 H 6.966792 2.577773 2.610932 5.841307 5.038789 41 H 8.342797 5.199921 2.600402 4.761936 5.377902 42 H 5.774114 3.070970 5.747798 4.832154 2.128911 43 H 2.450277 6.817143 11.100253 6.077161 6.606736 44 H 7.961930 6.111735 6.626644 4.581871 3.128245 45 H 4.438190 8.708941 12.648099 6.961358 8.002123 46 H 4.890287 7.381072 10.042023 3.835355 5.959760 47 H 6.784024 10.855433 14.481044 8.411769 9.678716 48 H 7.108611 9.844195 12.288033 6.099623 8.094272 6 7 8 9 10 6 N 0.000000 7 N 5.112170 0.000000 8 N 6.976999 2.255768 0.000000 9 N 7.602104 10.686534 12.799542 0.000000 10 C 3.187333 2.945739 4.381773 10.297840 0.000000 11 C 2.482803 4.439982 5.823805 10.022685 1.556649 12 C 3.560177 2.418867 3.596525 10.362135 1.549720 13 C 4.629041 3.311613 4.122949 11.725947 1.531752 14 C 3.005532 5.364512 6.864058 10.068897 2.546298 15 C 1.296971 4.891882 6.460509 8.860591 2.528489 16 C 5.498533 4.146862 4.286408 12.850330 2.570504 17 C 5.439020 3.599686 4.424602 12.080385 2.544383 18 C 1.375573 5.977278 7.784110 6.859463 4.378857 19 C 6.829911 5.038112 4.734636 14.139410 3.860908 20 C 6.781398 4.586031 4.859880 13.430812 3.839489 21 C 6.055188 2.199263 1.323437 12.334750 3.505944 22 C 2.314529 6.419668 7.936225 7.769219 4.751670 23 C 7.359310 5.197680 4.985583 14.379805 4.327128 24 C 2.448262 6.698688 8.664266 5.391959 5.478794 25 C 6.425608 1.323645 1.353426 11.809788 4.038817 26 C 3.733893 7.902013 9.787754 4.832195 6.777292 27 C 2.826340 6.475935 8.609982 4.833401 5.519645 28 C 4.869047 8.759634 10.727541 3.509554 7.870323 29 C 4.210431 7.492873 9.660703 3.510672 6.812415 30 C 5.062384 8.579500 10.672184 2.592226 7.888497 31 C 6.457100 9.711915 11.821891 1.163351 9.204215 32 H 3.327824 4.926441 5.930673 10.929114 2.141651 33 H 2.984722 2.715733 4.210114 9.390235 2.164435 34 H 4.006471 3.298482 3.917985 11.021396 2.202751 35 H 2.762017 5.289915 7.049370 9.265158 2.817257 36 H 4.038939 5.458576 6.746748 11.018829 2.762237 37 H 3.254804 6.374605 7.828940 10.142586 3.496949 38 H 3.747772 1.949215 4.037702 9.598368 1.929525 39 H 5.196231 3.508272 4.763609 11.353378 2.707017 40 H 7.574473 5.860606 5.259336 14.997485 4.724718 41 H 7.517728 5.178754 5.468245 13.819571 4.711136 42 H 6.390457 3.226984 2.153410 12.946260 3.905672 43 H 3.358199 7.254504 8.675265 7.739533 5.764970 44 H 7.139386 2.102542 2.149113 11.998516 4.873256 45 H 4.092930 8.328549 10.065682 5.636322 7.080225 46 H 2.449500 5.704027 7.892080 5.655194 4.724477 47 H 5.836266 9.723326 11.632858 3.489454 8.857163 48 H 4.844460 7.616684 9.834429 3.491473 7.135350 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887637 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837528 4.485197 17 C 3.556422 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392003 5.858032 4.277850 2.217055 19 C 4.446396 4.371227 2.449705 4.860303 5.826878 20 C 4.736303 4.795441 2.440053 4.672053 6.148681 21 C 4.801588 2.524179 3.399566 5.990558 5.395926 22 C 3.912919 4.496539 6.151304 4.781153 2.437350 23 C 5.072636 5.065337 2.795507 5.186949 6.519529 24 C 4.923101 5.511387 6.978107 5.317739 3.577390 25 C 5.569732 3.464774 4.004740 6.468797 6.134983 26 C 6.153054 6.667061 8.284593 6.581821 4.722001 27 C 5.197013 5.739665 6.963633 5.365299 4.113420 28 C 7.342570 7.790693 9.377595 7.654235 5.969712 29 C 6.558453 7.010460 8.228387 6.631767 5.498996 30 C 7.519751 7.943290 9.356037 7.678957 6.297372 31 C 8.893007 9.264997 10.649481 8.982330 7.707817 32 H 1.094997 2.809820 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615297 34 H 2.743733 1.088849 2.863495 4.219226 3.066965 35 H 2.162769 4.182370 3.526793 1.090940 2.737021 36 H 2.169427 4.236193 2.690362 1.093214 3.441813 37 H 2.165375 4.704508 4.009723 1.093110 2.733861 38 H 3.224698 2.416605 2.705442 3.781912 3.728798 39 H 3.738429 3.884112 2.130352 3.602694 4.903387 40 H 5.164054 5.049726 3.426894 5.648161 6.477664 41 H 5.618508 5.708877 3.426470 5.373874 7.003762 42 H 4.965358 2.862823 3.707328 6.236387 5.560432 43 H 4.949911 5.357366 7.149923 5.830901 3.498428 44 H 6.419686 4.447501 4.797086 7.182645 6.979107 45 H 6.339446 6.858983 8.567866 6.881385 4.849457 46 H 4.541327 5.121044 6.101655 4.615271 3.704762 47 H 8.284759 8.705059 10.370765 8.626212 6.868524 48 H 7.023320 7.435426 8.466963 6.967748 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616026 6.749815 0.000000 19 C 1.385723 2.785943 7.979241 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429725 4.095824 6.828492 4.139485 4.715398 22 C 6.643321 7.240930 1.373288 8.005498 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875244 7.707174 1.467794 9.227317 9.083149 25 C 4.593745 4.088113 7.273513 5.190204 4.735620 26 C 9.101696 9.074448 2.508411 10.468751 10.447213 27 C 8.044990 7.455836 2.477827 9.343367 8.831467 28 C 10.286774 10.054018 3.777594 11.643891 11.437168 29 C 9.360578 8.614047 3.757830 10.638860 9.975595 30 C 10.406327 9.851859 4.267278 11.724809 11.227261 31 C 11.745578 11.060553 5.696125 13.047271 12.423225 32 H 2.754884 3.848762 4.315792 3.986367 4.821228 33 H 4.123029 4.469498 3.599316 5.447253 5.719866 34 H 2.911260 4.165837 4.695167 4.192884 5.161623 35 H 4.560450 3.809863 4.072291 5.582871 4.971205 36 H 3.376468 2.978584 5.339537 4.162205 3.832170 37 H 4.562152 4.610647 4.326323 5.529882 5.567499 38 H 3.982751 2.872304 4.854442 5.031117 4.184332 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646830 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335980 4.593890 7.095313 3.970972 5.093083 43 H 7.561441 8.276806 2.219178 8.915179 9.544863 44 H 5.474718 4.613423 7.991502 5.950027 5.147258 45 H 9.242325 9.483051 2.740984 10.614335 10.832008 46 H 7.264338 6.481485 2.664157 8.516901 7.845690 47 H 11.229208 11.091933 4.655977 12.595952 12.474305 48 H 9.686988 8.682662 4.627605 10.907032 10.007184 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711879 8.830621 0.000000 24 C 7.844028 2.536932 9.742249 0.000000 25 C 2.088776 7.646944 5.229349 7.989420 0.000000 26 C 8.942866 3.031956 11.056213 1.403336 9.161426 27 C 7.959622 3.767480 9.665128 1.403399 7.749044 28 C 9.986197 4.413396 12.144654 2.424900 9.992339 29 C 9.112913 4.950855 10.887353 2.425464 8.710106 30 C 10.065856 5.213672 12.071547 2.799734 9.789935 31 C 11.299327 6.618851 13.330886 4.228609 10.873309 32 H 4.795744 4.234698 4.850846 5.688860 5.923267 33 H 3.249444 3.771204 6.102927 4.611384 3.889072 34 H 2.646912 4.481983 5.145510 5.960054 4.132204 35 H 6.301963 4.868512 5.727053 4.860581 6.450384 36 H 5.962356 5.803521 4.328055 6.373978 6.413516 37 H 6.875237 4.699526 5.950567 5.373732 7.496196 38 H 3.673775 5.579369 5.080083 5.528078 3.133724 39 H 4.563260 7.204536 3.375758 7.307360 4.117118 40 H 4.626084 8.524119 2.163803 9.959944 5.920987 41 H 5.528888 9.387545 2.146254 9.745194 5.216005 42 H 1.080780 6.910112 4.801624 8.229458 3.148697 43 H 7.575062 1.081149 9.802908 2.946123 8.440427 44 H 3.133947 8.478225 5.777497 8.570726 1.081153 45 H 9.127094 2.741345 11.320247 2.164144 9.570421 46 H 7.298316 4.026475 8.742699 2.147549 6.978094 47 H 10.871457 5.079607 13.145593 3.409910 10.937017 48 H 9.411666 5.892245 11.021976 3.410703 8.778628 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718131 2.451782 2.452175 1.428875 32 H 6.811244 6.131955 8.076765 7.510301 8.385450 33 H 5.716850 4.881204 6.806508 6.119061 6.982114 34 H 7.005529 6.401322 8.222845 7.713015 8.537707 35 H 6.182644 4.658011 7.120299 5.838346 6.975622 36 H 7.659283 6.337875 8.712961 7.571444 8.677663 37 H 6.512133 5.578419 7.609190 6.822828 7.747763 38 H 6.868400 5.147608 7.712169 6.221563 7.433798 39 H 8.701827 6.876635 9.572254 7.940960 9.237191 40 H 11.144831 10.183115 12.369359 11.506593 12.538442 41 H 11.132187 9.361909 12.046641 10.424369 11.727794 42 H 9.263503 8.506360 10.389207 9.717957 10.598546 43 H 2.930087 4.310253 4.261863 5.311694 5.293937 44 H 9.745311 8.179861 10.467796 9.022013 10.139137 45 H 1.085407 3.406570 2.133994 3.877640 3.390641 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295808 3.306841 0.000000 34 H 9.899887 2.580933 1.778833 0.000000 35 H 8.215276 3.061753 4.278846 4.722919 0.000000 36 H 9.952625 2.503039 4.740266 4.524236 1.775893 37 H 9.054252 2.485513 4.903851 4.855916 1.774415 38 H 8.597650 4.033055 2.560414 3.472968 3.480697 39 H 10.376850 4.299989 4.507260 4.624590 3.483928 40 H 13.887852 4.520674 6.126480 4.665782 6.465088 41 H 12.858141 5.798298 6.571791 6.165771 5.526649 42 H 11.880100 4.722931 3.644498 2.545669 6.708011 43 H 6.628315 5.173743 4.587986 5.247680 5.931138 44 H 11.127831 6.856598 4.778549 5.183768 7.046707 45 H 4.583595 6.844431 5.935881 7.032736 6.641489 46 H 4.599187 5.558210 4.377847 5.886627 3.815816 47 H 2.672600 8.958695 7.704842 9.070986 8.136039 48 H 2.673289 8.038514 6.602167 8.237571 6.064578 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115728 4.659053 2.402308 0.000000 40 H 4.978527 6.192723 6.007487 4.954014 0.000000 41 H 4.495354 6.265495 4.738739 2.502601 4.302423 42 H 6.196405 7.013961 4.498288 5.230503 4.220450 43 H 6.849895 5.676926 6.556534 8.259583 9.368179 44 H 7.089114 8.242352 3.652964 4.475303 6.711765 45 H 7.968188 6.712089 7.407104 9.221824 11.202933 46 H 5.510508 4.979284 4.222190 5.847612 9.407398 47 H 9.698088 8.517425 8.749435 10.635278 13.285136 48 H 7.818985 7.243579 6.302800 7.904253 11.831345 41 42 43 44 45 41 H 0.000000 42 H 5.995965 0.000000 43 H 10.430395 7.574254 0.000000 44 H 5.422328 4.165623 9.274272 0.000000 45 H 11.588944 9.326858 2.285484 10.236633 0.000000 46 H 8.331788 7.908041 4.774921 7.380541 4.298010 47 H 13.104220 11.229844 4.720157 11.421546 2.460727 48 H 10.349790 10.106403 6.331263 8.969637 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569359581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026392245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3022 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2569 212. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000849 -0.000001282 -0.000001303 2 9 0.000000527 -0.000000819 0.000000599 3 9 -0.000000797 0.000000885 0.000001891 4 8 -0.000000488 0.000000661 0.000000247 5 7 0.000000001 -0.000000152 0.000001713 6 7 -0.000000091 -0.000000153 -0.000001019 7 7 -0.000000250 -0.000000288 0.000001845 8 7 -0.000000158 -0.000000502 0.000002709 9 7 -0.000000609 0.000000671 -0.000002448 10 6 -0.000000135 -0.000000066 0.000000735 11 6 0.000000165 -0.000000028 -0.000000497 12 6 0.000000493 -0.000000431 0.000000866 13 6 -0.000000241 0.000000332 0.000000586 14 6 -0.000000388 0.000000390 -0.000000997 15 6 0.000000156 -0.000000660 -0.000000811 16 6 0.000000402 -0.000000175 0.000001112 17 6 -0.000000489 0.000001007 0.000001297 18 6 0.000000479 -0.000000613 -0.000001255 19 6 -0.000000095 0.000000023 0.000001301 20 6 -0.000000809 0.000001179 0.000001460 21 6 0.000001159 -0.000000750 0.000002727 22 6 0.000000846 -0.000001423 -0.000001357 23 6 -0.000000059 0.000000775 0.000001644 24 6 0.000000181 -0.000000353 -0.000001712 25 6 0.000000425 0.000000694 0.000003372 26 6 0.000000532 -0.000000770 -0.000002118 27 6 -0.000000284 0.000000383 -0.000001418 28 6 0.000000190 -0.000000488 -0.000002378 29 6 -0.000000330 0.000000590 -0.000001511 30 6 -0.000000207 0.000000186 -0.000002099 31 6 -0.000000484 0.000000469 -0.000002245 32 1 0.000000386 -0.000000519 -0.000000504 33 1 0.000000366 -0.000000584 0.000000714 34 1 0.000000666 -0.000001038 0.000000737 35 1 -0.000000608 0.000000856 -0.000001048 36 1 -0.000000497 0.000000714 -0.000000754 37 1 -0.000000268 0.000000291 -0.000001690 38 1 -0.000000323 0.000000736 0.000000995 39 1 -0.000000856 0.000001343 0.000001027 40 1 0.000000327 -0.000000368 0.000001486 41 1 -0.000001099 0.000001747 0.000001660 42 1 0.000000748 -0.000001002 0.000002342 43 1 0.000001157 -0.000001751 -0.000001718 44 1 -0.000000327 0.000000677 0.000003233 45 1 0.000000738 -0.000001356 -0.000002262 46 1 -0.000000480 0.000000659 -0.000001078 47 1 0.000000414 -0.000000841 -0.000002661 48 1 -0.000000835 0.000001144 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000072 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= -8.05D-11 DEPred=-2.40D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.98062816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950780D-03 Quartic linear search produced a step of -0.10425. Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 -0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 -0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 -0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 -0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 -0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -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 0.000053 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.789139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645137 2.625598 2 9 0 -3.560386 -0.997030 1.758461 3 9 0 -6.956534 -0.901354 -1.468955 4 8 0 -0.770052 0.266350 -1.211775 5 7 0 -2.127426 1.985370 0.758458 6 7 0 1.553467 -1.072883 0.258502 7 7 0 -1.847165 2.694296 -0.356547 8 7 0 -3.715152 3.485886 0.629608 9 7 0 8.604810 0.948070 -1.738071 10 6 0 -1.495740 -0.219735 -0.106949 11 6 0 -0.874989 -1.587780 0.300824 12 6 0 -1.371155 0.792303 1.060051 13 6 0 -2.971508 -0.418692 -0.465824 14 6 0 -0.802824 -2.540045 -0.894133 15 6 0 0.486437 -1.413593 0.912334 16 6 0 -3.933702 -0.792078 0.472926 17 6 0 -3.419116 -0.217990 -1.772634 18 6 0 2.652045 -0.969275 1.079838 19 6 0 -5.274920 -0.960552 0.168003 20 6 0 -4.754757 -0.376482 -2.130785 21 6 0 -3.248293 2.459360 1.322264 22 6 0 2.407038 -1.242433 2.403196 23 6 0 -5.662746 -0.745289 -1.148048 24 6 0 3.938460 -0.572863 0.494675 25 6 0 -2.827867 3.582712 -0.387797 26 6 0 5.135986 -0.650072 1.222219 27 6 0 3.975515 -0.100919 -0.826470 28 6 0 6.337634 -0.258554 0.653778 29 6 0 5.172025 0.291783 -1.406267 30 6 0 6.360804 0.216220 -0.666405 31 6 0 7.597647 0.619451 -1.257429 32 1 0 -1.535684 -2.012695 1.063679 33 1 0 -0.318990 1.059886 1.182473 34 1 0 -1.749382 0.384421 1.996090 35 1 0 -0.130766 -2.138328 -1.653812 36 1 0 -1.793452 -2.675374 -1.336240 37 1 0 -0.427945 -3.516429 -0.576282 38 1 0 -0.979133 1.217337 -1.286360 39 1 0 -2.686993 0.064222 -2.521121 40 1 0 -5.989052 -1.246863 0.931373 41 1 0 -5.092924 -0.218751 -3.149164 42 1 0 -3.672781 2.036695 2.221847 43 1 0 3.089899 -1.218588 3.241059 44 1 0 -2.894444 4.325756 -1.170321 45 1 0 5.135236 -1.030663 2.238712 46 1 0 3.048597 -0.045231 -1.387270 47 1 0 7.260721 -0.322488 1.220882 48 1 0 5.194303 0.658868 -2.427412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450897 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550895 4.266661 6.300970 0.000000 5 N 4.998582 3.456601 6.051019 2.946067 0.000000 6 N 2.562269 5.329834 8.685254 3.058431 4.811635 7 N 5.874075 4.586314 6.346007 2.790432 1.350688 8 N 7.092965 4.625451 5.844519 4.736002 2.188384 9 N 9.346487 12.806293 15.673168 9.414338 11.067499 10 C 3.817426 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370909 2.395154 3.813846 12 C 3.594503 2.912425 6.360880 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423248 2.826810 14 C 3.952461 4.125688 6.394049 2.824504 4.996500 15 C 1.749860 4.155266 7.831394 2.985433 4.290560 16 C 5.230963 1.354241 3.594490 3.737268 3.325414 17 C 6.230560 3.618770 3.615596 2.750761 3.595788 18 C 2.537308 6.249448 9.941114 4.299885 5.628192 19 C 6.549096 2.338913 2.347543 4.868563 4.351300 20 C 7.389889 4.115561 2.358248 4.139527 4.563874 21 C 5.881048 3.497757 5.730301 4.168012 1.341226 22 C 1.713114 6.007167 10.138361 5.043644 5.803898 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976588 7.616414 11.075406 5.078024 6.588558 25 C 7.018628 5.110484 6.190447 3.988960 2.087109 26 C 4.704941 8.719795 12.390908 6.453328 7.740657 27 C 4.966004 8.017150 10.980126 4.775328 6.641572 28 C 6.079132 9.986815 13.477910 7.367157 8.758046 29 C 6.285012 9.377182 12.187266 5.945314 7.799759 30 C 6.760640 10.285036 13.388224 7.151857 8.786932 31 C 8.185522 11.670917 14.634950 8.375270 10.025296 32 H 2.798284 2.369328 6.085633 3.310276 4.053127 33 H 3.249182 3.881922 7.411715 2.562339 2.075271 34 H 3.285814 2.290112 6.385467 3.356103 2.058564 35 H 4.398232 4.970760 6.939407 2.527163 5.177893 36 H 4.823027 3.939044 5.460968 3.117143 5.120726 37 H 3.893264 4.648718 7.089284 3.851013 5.910969 38 H 5.148864 4.564781 6.344408 0.976553 2.467738 39 H 6.424225 4.494874 4.502040 2.330215 3.841818 40 H 6.966793 2.577772 2.610933 5.841306 5.038788 41 H 8.342799 5.199921 2.600402 4.761934 5.377903 42 H 5.774125 3.070968 5.747798 4.832155 2.128911 43 H 2.450278 6.817146 11.100256 6.077170 6.606749 44 H 7.961941 6.111735 6.626646 4.581871 3.128245 45 H 4.438190 8.708939 12.648099 6.961360 8.002116 46 H 4.890288 7.381070 10.042024 3.835356 5.959756 47 H 6.784024 10.855430 14.481044 8.411769 9.678705 48 H 7.108611 9.844192 12.288034 6.099621 8.094262 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976993 2.255768 0.000000 9 N 7.602104 10.686519 12.799526 0.000000 10 C 3.187331 2.945739 4.381772 10.297836 0.000000 11 C 2.482803 4.439981 5.823805 10.022685 1.556649 12 C 3.560170 2.418866 3.596525 10.362125 1.549720 13 C 4.629040 3.311613 4.122948 11.725944 1.531752 14 C 3.005535 5.364511 6.864057 10.068900 2.546297 15 C 1.296971 4.891882 6.460509 8.860591 2.528490 16 C 5.498532 4.146862 4.286407 12.850327 2.570504 17 C 5.439020 3.599687 4.424602 12.080384 2.544383 18 C 1.375573 5.977277 7.784109 6.859463 4.378858 19 C 6.829910 5.038111 4.734634 14.139407 3.860908 20 C 6.781398 4.586032 4.859880 13.430811 3.839489 21 C 6.055182 2.199263 1.323437 12.334735 3.505944 22 C 2.314529 6.419678 7.936234 7.769219 4.751675 23 C 7.359309 5.197680 4.985581 14.379803 4.327128 24 C 2.448262 6.698684 8.664261 5.391958 5.478793 25 C 6.425602 1.323645 1.353426 11.809771 4.038817 26 C 3.733894 7.902006 9.787746 4.832195 6.777291 27 C 2.826339 6.475929 8.609976 4.833400 5.519643 28 C 4.869047 8.759624 10.727530 3.509554 7.870321 29 C 4.210431 7.492864 9.660693 3.510672 6.812413 30 C 5.062384 8.579489 10.672172 2.592225 7.888494 31 C 6.457100 9.711902 11.821876 1.163351 9.204212 32 H 3.327824 4.926441 5.930673 10.929114 2.141651 33 H 2.984714 2.715732 4.210113 9.390222 2.164435 34 H 4.006464 3.298482 3.917985 11.021385 2.202751 35 H 2.762021 5.289912 7.049369 9.265163 2.817256 36 H 4.038942 5.458575 6.746748 11.018832 2.762237 37 H 3.254808 6.374604 7.828940 10.142592 3.496949 38 H 3.747768 1.949215 4.037702 9.598360 1.929526 39 H 5.196230 3.508273 4.763610 11.353377 2.707017 40 H 7.574472 5.860605 5.259334 14.997482 4.724718 41 H 7.517728 5.178755 5.468245 13.819572 4.711136 42 H 6.390451 3.226984 2.153410 12.946246 3.905672 43 H 3.358199 7.254518 8.675279 7.739534 5.764976 44 H 7.139380 2.102542 2.149113 11.998497 4.873256 45 H 4.092931 8.328542 10.065674 5.636322 7.080224 46 H 2.449499 5.704023 7.892076 5.655193 4.724475 47 H 5.836267 9.723315 11.632845 3.489455 8.857161 48 H 4.844458 7.616674 9.834418 3.491473 7.135346 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392002 5.858033 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826878 20 C 4.736303 4.795441 2.440053 4.672054 6.148682 21 C 4.801588 2.524179 3.399566 5.990558 5.395925 22 C 3.912919 4.496547 6.151307 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186951 6.519529 24 C 4.923101 5.511382 6.978107 5.317741 3.577391 25 C 5.569732 3.464774 4.004742 6.468797 6.134983 26 C 6.153055 6.667056 8.284593 6.581825 4.722002 27 C 5.197013 5.739659 6.963632 5.365300 4.113420 28 C 7.342571 7.790686 9.377594 7.654239 5.969713 29 C 6.558452 7.010453 8.228386 6.631769 5.498995 30 C 7.519751 7.943281 9.356035 7.678960 6.297372 31 C 8.893007 9.264988 10.649479 8.982333 7.707817 32 H 1.094997 2.809821 2.634733 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184004 2.615298 34 H 2.743732 1.088849 2.863495 4.219226 3.066964 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738427 3.884112 2.130352 3.602692 4.903387 40 H 5.164054 5.049725 3.426894 5.648164 6.477663 41 H 5.618508 5.708878 3.426470 5.373874 7.003762 42 H 4.965358 2.862824 3.707328 6.236388 5.560432 43 H 4.949912 5.357377 7.149928 5.830897 3.498429 44 H 6.419686 4.447501 4.797087 7.182645 6.979107 45 H 6.339448 6.858978 8.567866 6.881389 4.849459 46 H 4.541326 5.121040 6.101655 4.615271 3.704761 47 H 8.284760 8.705051 10.370763 8.626217 6.868525 48 H 7.023319 7.435418 8.466961 6.967749 6.132944 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616026 6.749816 0.000000 19 C 1.385723 2.785943 7.979241 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429724 4.095825 6.828491 4.139484 4.715398 22 C 6.643323 7.240933 1.373288 8.005500 8.520456 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875243 7.707175 1.467795 9.227317 9.083150 25 C 4.593746 4.088116 7.273512 5.190205 4.735623 26 C 9.101695 9.074448 2.508411 10.468750 10.447214 27 C 8.044989 7.455837 2.477827 9.343366 8.831468 28 C 10.286772 10.054018 3.777594 11.643890 11.437169 29 C 9.360576 8.614047 3.757830 10.638859 9.975596 30 C 10.406325 9.851859 4.267278 11.724807 11.227262 31 C 11.745575 11.060552 5.696125 13.047269 12.423224 32 H 2.754884 3.848760 4.315791 3.986368 4.821227 33 H 4.123029 4.469498 3.599315 5.447252 5.719866 34 H 2.911259 4.165837 4.695164 4.192884 5.161623 35 H 4.560452 3.809863 4.072292 5.582873 4.971206 36 H 3.376471 2.978583 5.339537 4.162208 3.832171 37 H 4.562155 4.610646 4.326323 5.529885 5.567499 38 H 3.982752 2.872307 4.854443 5.031118 4.184334 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335979 4.593891 7.095312 3.970971 5.093084 43 H 7.561444 8.276811 2.219177 8.915181 9.544867 44 H 5.474719 4.613426 7.991502 5.950028 5.147261 45 H 9.242324 9.483052 2.740985 10.614335 10.832009 46 H 7.264338 6.481486 2.664157 8.516901 7.845691 47 H 11.229205 11.091933 4.655977 12.595950 12.474305 48 H 9.686985 8.682661 4.627605 10.907031 10.007184 21 22 23 24 25 21 C 0.000000 22 C 6.845031 0.000000 23 C 4.711879 8.830623 0.000000 24 C 7.844022 2.536933 9.742249 0.000000 25 C 2.088776 7.646954 5.229351 7.989414 0.000000 26 C 8.942858 3.031956 11.056213 1.403336 9.161418 27 C 7.959616 3.767482 9.665128 1.403399 7.749038 28 C 9.986186 4.413396 12.144653 2.424900 9.992328 29 C 9.112904 4.950856 10.887353 2.425464 8.710096 30 C 10.065845 5.213673 12.071547 2.799735 9.789922 31 C 11.299313 6.618852 13.330885 4.228608 10.873294 32 H 4.795745 4.234698 4.850845 5.688860 5.923268 33 H 3.249444 3.771215 6.102927 4.611378 3.889070 34 H 2.646913 4.481988 5.145510 5.960048 4.132204 35 H 6.301962 4.868510 5.727054 4.860584 6.450383 36 H 5.962357 5.803519 4.328057 6.373980 6.413517 37 H 6.875237 4.699519 5.950569 5.373734 7.496196 38 H 3.673775 5.579377 5.080085 5.528076 3.133725 39 H 4.563261 7.204540 3.375758 7.307361 4.117121 40 H 4.626083 8.524120 2.163803 9.959943 5.920987 41 H 5.528889 9.387548 2.146254 9.745196 5.216009 42 H 1.080780 6.910121 4.801623 8.229453 3.148697 43 H 7.575074 1.081149 9.802911 2.946123 8.440441 44 H 3.133947 8.478235 5.777499 8.570721 1.081153 45 H 9.127086 2.741344 11.320248 2.164145 9.570413 46 H 7.298312 4.026477 8.742700 2.147549 6.978090 47 H 10.871445 5.079606 13.145592 3.409910 10.937004 48 H 9.411656 5.892246 11.021976 3.410703 8.778617 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811244 6.131954 8.076766 7.510300 8.385450 33 H 5.716843 4.881198 6.806499 6.119052 6.982104 34 H 7.005522 6.401316 8.222836 7.713007 8.537698 35 H 6.182648 4.658012 7.120303 5.838349 6.975626 36 H 7.659287 6.337876 8.712965 7.571447 8.677667 37 H 6.512138 5.578420 7.609196 6.822831 7.747768 38 H 6.868396 5.147605 7.712164 6.221557 7.433792 39 H 8.701828 6.876636 9.572254 7.940960 9.237192 40 H 11.144830 10.183114 12.369357 11.506591 12.538439 41 H 11.132189 9.361911 12.046643 10.424371 11.727795 42 H 9.263496 8.506354 10.389197 9.717948 10.598536 43 H 2.930085 4.310255 4.261862 5.311695 5.293937 44 H 9.745302 8.179855 10.467784 9.022003 10.139124 45 H 1.085407 3.406570 2.133994 3.877640 3.390640 46 H 3.395947 1.084793 3.876744 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295796 3.306842 0.000000 34 H 9.899877 2.580934 1.778833 0.000000 35 H 8.215280 3.061753 4.278844 4.722918 0.000000 36 H 9.952629 2.503039 4.740266 4.524236 1.775893 37 H 9.054258 2.485513 4.903850 4.855916 1.774415 38 H 8.597643 4.033056 2.560413 3.472968 3.480695 39 H 10.376850 4.299987 4.507260 4.624590 3.483927 40 H 13.887850 4.520674 6.126479 4.665781 6.465091 41 H 12.858142 5.798297 6.571791 6.165771 5.526650 42 H 11.880087 4.722933 3.644499 2.545671 6.708011 43 H 6.628315 5.173742 4.588000 5.247688 5.931135 44 H 11.127814 6.856599 4.778548 5.183768 7.046706 45 H 4.583595 6.844433 5.935875 7.032730 6.641494 46 H 4.599187 5.558209 4.377842 5.886622 3.815815 47 H 2.672600 8.958697 7.704832 9.070977 8.136045 48 H 2.673289 8.038513 6.602157 8.237563 6.064580 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115725 4.659051 2.402310 0.000000 40 H 4.978532 6.192727 6.007488 4.954014 0.000000 41 H 4.495353 6.265495 4.738741 2.502602 4.302423 42 H 6.196407 7.013962 4.498288 5.230504 4.220448 43 H 6.849892 5.676918 6.556545 8.259588 9.368181 44 H 7.089114 8.242352 3.652964 4.475307 6.711766 45 H 7.968192 6.712095 7.407101 9.221825 11.202931 46 H 5.510508 4.979283 4.222188 5.847614 9.407397 47 H 9.698093 8.517432 8.749430 10.635278 13.285134 48 H 7.818987 7.243581 6.302793 7.904253 11.831343 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430399 7.574266 0.000000 44 H 5.422332 4.165623 9.274287 0.000000 45 H 11.588946 9.326850 2.285480 10.236625 0.000000 46 H 8.331791 7.908037 4.774924 7.380537 4.298010 47 H 13.104221 11.229833 4.720155 11.421532 2.460727 48 H 10.349791 10.106394 6.331265 8.969625 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629282 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0568492246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0025525122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2265 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000880 -0.000001460 -0.000001065 2 9 0.000000612 -0.000000856 0.000000727 3 9 -0.000000521 0.000000916 0.000001959 4 8 -0.000000384 0.000000625 0.000000397 5 7 0.000000162 -0.000000498 0.000001679 6 7 0.000000113 -0.000000215 -0.000001108 7 7 -0.000000039 0.000000191 0.000002031 8 7 0.000000276 -0.000000306 0.000003072 9 7 -0.000000547 0.000000685 -0.000002468 10 6 -0.000000040 0.000000113 0.000000412 11 6 0.000000088 -0.000000072 -0.000000520 12 6 0.000000502 -0.000000503 0.000000885 13 6 -0.000000170 0.000000290 0.000000868 14 6 -0.000000339 0.000000426 -0.000001035 15 6 0.000000359 -0.000000518 -0.000000860 16 6 0.000000156 -0.000000168 0.000001005 17 6 -0.000000629 0.000001007 0.000001077 18 6 0.000000335 -0.000000706 -0.000001423 19 6 0.000000027 0.000000021 0.000001329 20 6 -0.000000740 0.000001204 0.000001463 21 6 0.000000643 -0.000000522 0.000002529 22 6 0.000000748 -0.000001202 -0.000001427 23 6 -0.000000379 0.000000715 0.000001614 24 6 0.000000171 -0.000000335 -0.000001634 25 6 -0.000000041 0.000000331 0.000002940 26 6 0.000000474 -0.000000862 -0.000002128 27 6 -0.000000287 0.000000453 -0.000001380 28 6 0.000000208 -0.000000455 -0.000002382 29 6 -0.000000368 0.000000574 -0.000001572 30 6 -0.000000156 0.000000198 -0.000002099 31 6 -0.000000575 0.000000427 -0.000002204 32 1 0.000000295 -0.000000510 -0.000000469 33 1 0.000000477 -0.000000646 0.000000737 34 1 0.000000657 -0.000001032 0.000000815 35 1 -0.000000623 0.000000842 -0.000001026 36 1 -0.000000515 0.000000722 -0.000000753 37 1 -0.000000270 0.000000290 -0.000001659 38 1 -0.000000416 0.000000670 0.000001052 39 1 -0.000000853 0.000001380 0.000000982 40 1 0.000000313 -0.000000362 0.000001444 41 1 -0.000001082 0.000001749 0.000001674 42 1 0.000000813 -0.000001095 0.000002331 43 1 0.000001095 -0.000001744 -0.000001679 44 1 -0.000000291 0.000000654 0.000003285 45 1 0.000000756 -0.000001324 -0.000002290 46 1 -0.000000476 0.000000620 -0.000001057 47 1 0.000000404 -0.000000830 -0.000002652 48 1 -0.000000826 0.000001120 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001111 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 0.000000028 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= 2.18D-11 DEPred=-1.79D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.91796295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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0.00000 0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12578 0.00000 0.00000 0.00001 0.00001 -3.12577 D87 3.12985 0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96352 0.00000 0.00000 0.00005 0.00005 -2.96347 D90 0.18042 0.00000 0.00000 0.00005 0.00005 0.18046 D91 0.19360 0.00000 0.00000 0.00005 0.00005 0.19366 D92 -2.94565 0.00000 0.00000 0.00005 0.00005 -2.94559 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12004 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12422 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-1.437884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645125 2.625605 2 9 0 -3.560384 -0.997035 1.758462 3 9 0 -6.956535 -0.901359 -1.468951 4 8 0 -0.770051 0.266338 -1.211779 5 7 0 -2.127424 1.985369 0.758444 6 7 0 1.553466 -1.072885 0.258504 7 7 0 -1.847163 2.694288 -0.356566 8 7 0 -3.715138 3.485898 0.629594 9 7 0 8.604806 0.948080 -1.738067 10 6 0 -1.495740 -0.219741 -0.106951 11 6 0 -0.874990 -1.587783 0.300830 12 6 0 -1.371156 0.792303 1.060044 13 6 0 -2.971508 -0.418698 -0.465824 14 6 0 -0.802826 -2.540057 -0.894121 15 6 0 0.486436 -1.413593 0.912339 16 6 0 -3.933701 -0.792083 0.472927 17 6 0 -3.419118 -0.217997 -1.772634 18 6 0 2.652043 -0.969271 1.079841 19 6 0 -5.274919 -0.960556 0.168005 20 6 0 -4.754759 -0.376488 -2.130784 21 6 0 -3.248283 2.459373 1.322254 22 6 0 2.407037 -1.242419 2.403200 23 6 0 -5.662747 -0.745294 -1.148045 24 6 0 3.938458 -0.572860 0.494676 25 6 0 -2.827857 3.582713 -0.387815 26 6 0 5.135991 -0.650118 1.222203 27 6 0 3.975505 -0.100867 -0.826452 28 6 0 6.337638 -0.258598 0.653763 29 6 0 5.172015 0.291837 -1.406247 30 6 0 6.360801 0.216227 -0.666402 31 6 0 7.597643 0.619459 -1.257425 32 1 0 -1.535684 -2.012693 1.063689 33 1 0 -0.318990 1.059884 1.182469 34 1 0 -1.749387 0.384426 1.996083 35 1 0 -0.130768 -2.138344 -1.653802 36 1 0 -1.793454 -2.675388 -1.336227 37 1 0 -0.427947 -3.516439 -0.576264 38 1 0 -0.979132 1.217326 -1.286367 39 1 0 -2.686995 0.064215 -2.521122 40 1 0 -5.989051 -1.246867 0.931377 41 1 0 -5.092927 -0.218757 -3.149162 42 1 0 -3.672771 2.036716 2.221841 43 1 0 3.089898 -1.218564 3.241063 44 1 0 -2.894432 4.325753 -1.170343 45 1 0 5.135247 -1.030752 2.238681 46 1 0 3.048581 -0.045144 -1.387239 47 1 0 7.260732 -0.322570 1.220853 48 1 0 5.194287 0.658960 -2.427379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764408 4.686063 0.000000 4 O 4.550893 4.266661 6.300971 0.000000 5 N 4.998580 3.456609 6.051017 2.946066 0.000000 6 N 2.562269 5.329830 8.685254 3.058428 4.811632 7 N 5.874072 4.586320 6.346003 2.790430 1.350688 8 N 7.092962 4.625471 5.844533 4.736006 2.188384 9 N 9.346485 12.806289 15.673168 9.414335 11.067488 10 C 3.817425 2.889066 5.669209 1.408383 2.451620 11 C 2.840908 3.112076 6.370910 2.395154 3.813846 12 C 3.594500 2.912428 6.360878 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826809 14 C 3.952462 4.125680 6.394052 2.824505 4.996500 15 C 1.749860 4.155262 7.831395 2.985432 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230561 3.618770 3.615596 2.750762 3.595782 18 C 2.537307 6.249444 9.941113 4.299882 5.628188 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389891 4.115561 2.358248 4.139528 4.563868 21 C 5.881045 3.497777 5.730312 4.168016 1.341226 22 C 1.713114 6.007164 10.138361 5.043641 5.803893 23 C 7.500755 3.595982 1.342097 4.996592 4.856926 24 C 3.976587 7.616410 11.075406 5.078021 6.588553 25 C 7.018625 5.110498 6.190456 3.988963 2.087109 26 C 4.704941 8.719798 12.390909 6.453332 7.740676 27 C 4.966002 8.017139 10.980123 4.775314 6.641537 28 C 6.079131 9.986816 13.477912 7.367161 8.758061 29 C 6.285010 9.377172 12.187263 5.945302 7.799727 30 C 6.760638 10.285032 13.388224 7.151853 8.786923 31 C 8.185520 11.670912 14.634949 8.375266 10.025286 32 H 2.798284 2.369321 6.085635 3.310276 4.053126 33 H 3.249175 3.881922 7.411714 2.562342 2.075272 34 H 3.285816 2.290111 6.385459 3.356103 2.058563 35 H 4.398232 4.970754 6.939409 2.527165 5.177893 36 H 4.823027 3.939037 5.460971 3.117145 5.120727 37 H 3.893265 4.648709 7.089287 3.851015 5.910969 38 H 5.148861 4.564783 6.344408 0.976553 2.467735 39 H 6.424227 4.494874 4.502040 2.330216 3.841810 40 H 6.966791 2.577772 2.610933 5.841307 5.038792 41 H 8.342801 5.199921 2.600402 4.761935 5.377896 42 H 5.774123 3.070993 5.747811 4.832159 2.128911 43 H 2.450279 6.817143 11.100255 6.077166 6.606741 44 H 7.961937 6.111748 6.626655 4.581873 3.128245 45 H 4.438191 8.708946 12.648101 6.961369 8.002154 46 H 4.890285 7.381053 10.042018 3.835330 5.959695 47 H 6.784024 10.855435 14.481047 8.411777 9.678733 48 H 7.108608 9.844178 12.288029 6.099604 8.094212 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686508 12.799506 0.000000 10 C 3.187330 2.945738 4.381778 10.297833 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560169 2.418867 3.596525 10.362119 1.549719 13 C 4.629039 3.311611 4.122959 11.725942 1.531752 14 C 3.005536 5.364510 6.864066 10.068906 2.546298 15 C 1.296971 4.891880 6.460509 8.860591 2.528489 16 C 5.498530 4.146864 4.286424 12.850324 2.570503 17 C 5.439021 3.599679 4.424609 12.080383 2.544383 18 C 1.375573 5.977273 7.784102 6.859462 4.378856 19 C 6.829909 5.038112 4.734653 14.139405 3.860907 20 C 6.781399 4.586025 4.859889 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334719 3.505949 22 C 2.314529 6.419672 7.936226 7.769216 4.751673 23 C 7.359309 5.197677 4.985596 14.379802 4.327127 24 C 2.448262 6.698677 8.664251 5.391958 5.478791 25 C 6.425598 1.323645 1.353425 11.809753 4.038821 26 C 3.733890 7.902026 9.787763 4.832195 6.777296 27 C 2.826344 6.475890 8.609932 4.833400 5.519632 28 C 4.869045 8.759639 10.727541 3.509554 7.870325 29 C 4.210434 7.492827 9.660650 3.510671 6.812403 30 C 5.062384 8.579479 10.672156 2.592225 7.888491 31 C 6.457100 9.711891 11.821858 1.163351 9.204209 32 H 3.327823 4.926440 5.930680 10.929115 2.141651 33 H 2.984712 2.715735 4.210111 9.390217 2.164436 34 H 4.006467 3.298482 3.917984 11.021384 2.202750 35 H 2.762022 5.289912 7.049376 9.265169 2.817257 36 H 4.038943 5.458575 6.746760 11.018838 2.762238 37 H 3.254810 6.374603 7.828948 10.142600 3.496949 38 H 3.747765 1.949212 4.037704 9.598353 1.929525 39 H 5.196232 3.508262 4.763612 11.353377 2.707017 40 H 7.574470 5.860609 5.259355 14.997479 4.724717 41 H 7.517730 5.178746 5.468251 13.819572 4.711136 42 H 6.390450 3.226984 2.153410 12.946230 3.905679 43 H 3.358199 7.254510 8.675266 7.739528 5.764974 44 H 7.139376 2.102542 2.149113 11.998477 4.873260 45 H 4.092924 8.328582 10.065714 5.636323 7.080234 46 H 2.449508 5.703953 7.892006 5.655193 4.724455 47 H 5.836263 9.723344 11.632873 3.489455 8.857169 48 H 4.844464 7.616616 9.834353 3.491472 7.135332 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837527 4.485195 17 C 3.556424 3.638533 1.395847 3.606762 4.887932 18 C 3.664611 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371226 2.449705 4.860304 5.826877 20 C 4.736306 4.795438 2.440053 4.672060 6.148684 21 C 4.801593 2.524179 3.399576 5.990565 5.395926 22 C 3.912919 4.496543 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186953 6.519529 24 C 4.923101 5.511380 6.978105 5.317743 3.577390 25 C 5.569735 3.464775 4.004749 6.468803 6.134983 26 C 6.153051 6.667071 8.284596 6.581811 4.721999 27 C 5.197017 5.739634 6.963624 5.365321 4.113422 28 C 7.342568 7.790697 9.377596 7.654229 5.969710 29 C 6.558456 7.010431 8.228379 6.631788 5.498998 30 C 7.519751 7.943277 9.356033 7.678965 6.297372 31 C 8.893008 9.264982 10.649477 8.982339 7.707816 32 H 1.094997 2.809819 2.634733 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184005 2.615295 34 H 2.743732 1.088849 2.863490 4.219225 3.066966 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169428 4.236193 2.690365 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416604 2.705444 3.781913 3.728797 39 H 3.738432 3.884108 2.130352 3.602701 4.903390 40 H 5.164052 5.049725 3.426894 5.648160 6.477661 41 H 5.618512 5.708874 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707340 6.236397 5.560434 43 H 4.949912 5.357371 7.149926 5.830899 3.498429 44 H 6.419689 4.447502 4.797094 7.182650 6.979106 45 H 6.339439 6.859008 8.567872 6.881362 4.849452 46 H 4.541335 5.120995 6.101641 4.615310 3.704766 47 H 8.284755 8.705072 10.370769 8.626200 6.868522 48 H 7.023325 7.435384 8.466950 6.967779 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429740 4.095830 6.828485 4.139500 4.715405 22 C 6.643321 7.240933 1.373288 8.005498 8.520456 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083150 25 C 4.593757 4.088118 7.273505 5.190217 4.735627 26 C 9.101697 9.074451 2.508411 10.468752 10.447217 27 C 8.044980 7.455832 2.477827 9.343359 8.831464 28 C 10.286774 10.054021 3.777593 11.643891 11.437171 29 C 9.360568 8.614042 3.757830 10.638853 9.975593 30 C 10.406322 9.851858 4.267277 11.724805 11.227262 31 C 11.745572 11.060551 5.696124 13.047267 12.423224 32 H 2.754882 3.848764 4.315791 3.986367 4.821231 33 H 4.123028 4.469497 3.599312 5.447252 5.719865 34 H 2.911254 4.165831 4.695166 4.192878 5.161616 35 H 4.560449 3.809869 4.072293 5.582872 4.971211 36 H 3.376468 2.978591 5.339538 4.162207 3.832178 37 H 4.562152 4.610653 4.326324 5.529883 5.567506 38 H 3.982753 2.872305 4.854439 5.031119 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335998 4.593898 7.095308 3.970990 5.093093 43 H 7.561442 8.276810 2.219177 8.915179 9.544866 44 H 5.474730 4.613428 7.991495 5.950039 5.147265 45 H 9.242330 9.483057 2.740983 10.614338 10.832012 46 H 7.264324 6.481476 2.664158 8.516891 7.845684 47 H 11.229210 11.091938 4.655976 12.595954 12.474309 48 H 9.686974 8.682654 4.627605 10.907022 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711890 8.830622 0.000000 24 C 7.844014 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229359 7.989405 0.000000 26 C 8.942874 3.031958 11.056215 1.403336 9.161435 27 C 7.959577 3.767477 9.665124 1.403399 7.748993 28 C 9.986197 4.413396 12.144655 2.424900 9.992340 29 C 9.112867 4.950852 10.887349 2.425464 8.710053 30 C 10.065831 5.213671 12.071546 2.799734 9.789907 31 C 11.299298 6.618849 13.330884 4.228608 10.873277 32 H 4.795751 4.234697 4.850847 5.688859 5.923271 33 H 3.249440 3.771208 6.102926 4.611374 3.889071 34 H 2.646911 4.481990 5.145502 5.960050 4.132204 35 H 6.301968 4.868511 5.727056 4.860586 6.450388 36 H 5.962367 5.803520 4.328060 6.373981 6.413525 37 H 6.875244 4.699522 5.950572 5.373737 7.496201 38 H 3.673776 5.579372 5.080085 5.528071 3.133726 39 H 4.563262 7.204541 3.375758 7.307361 4.117119 40 H 4.626101 8.524117 2.163803 9.959941 5.921001 41 H 5.528893 9.387549 2.146254 9.745197 5.216010 42 H 1.080780 6.910114 4.801637 8.229446 3.148696 43 H 7.575063 1.081149 9.802910 2.946121 8.440429 44 H 3.133947 8.478227 5.777507 8.570711 1.081153 45 H 9.127123 2.741350 11.320250 2.164144 9.570452 46 H 7.298249 4.026472 8.742692 2.147550 6.978017 47 H 10.871470 5.079608 13.145595 3.409910 10.937032 48 H 9.411600 5.892241 11.021970 3.410703 8.778550 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811240 6.131959 8.076763 7.510304 8.385450 33 H 5.716862 4.881167 6.806514 6.119026 6.982098 34 H 7.005541 6.401297 8.222852 7.712991 8.537697 35 H 6.182635 4.658036 7.120294 5.838370 6.975631 36 H 7.659275 6.337895 8.712956 7.571465 8.677671 37 H 6.512118 5.578451 7.609181 6.822859 7.747775 38 H 6.868406 5.147580 7.712171 6.221535 7.433786 39 H 8.701831 6.876632 9.572258 7.940957 9.237192 40 H 11.144831 10.183106 12.369358 11.506584 12.538437 41 H 11.132191 9.361909 12.046645 10.424370 11.727796 42 H 9.263511 8.506319 10.389207 9.717914 10.598523 43 H 2.930090 4.310246 4.261863 5.311687 5.293932 44 H 9.745320 8.179808 10.467796 9.021956 10.139108 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295791 3.306839 0.000000 34 H 9.899875 2.580932 1.778833 0.000000 35 H 8.215286 3.061753 4.278846 4.722918 0.000000 36 H 9.952634 2.503039 4.740267 4.524234 1.775893 37 H 9.054266 2.485513 4.903849 4.855915 1.774415 38 H 8.597636 4.033055 2.560416 3.472967 3.480697 39 H 10.376850 4.299992 4.507259 4.624585 3.483936 40 H 13.887847 4.520672 6.126478 4.665776 6.465088 41 H 12.858143 5.798301 6.571790 6.165764 5.526657 42 H 11.880073 4.722941 3.644494 2.545669 6.708019 43 H 6.628310 5.173742 4.587990 5.247688 5.931137 44 H 11.127796 6.856602 4.778549 5.183767 7.046710 45 H 4.583595 6.844423 5.935911 7.032764 6.641467 46 H 4.599186 5.558217 4.377787 5.886586 3.815862 47 H 2.672600 8.958691 7.704858 9.071001 8.136028 48 H 2.673289 8.038519 6.602118 8.237536 6.064614 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977289 4.818358 0.000000 39 H 3.115737 4.659061 2.402307 0.000000 40 H 4.978527 6.192723 6.007489 4.954014 0.000000 41 H 4.495363 6.265505 4.738740 2.502602 4.302423 42 H 6.196419 7.013971 4.498290 5.230507 4.220470 43 H 6.849894 5.676922 6.556538 8.259588 9.368178 44 H 7.089122 8.242357 3.652966 4.475304 6.711780 45 H 7.968167 6.712054 7.407121 9.221829 11.202935 46 H 5.510543 4.979339 4.222141 5.847605 9.407386 47 H 9.698077 8.517406 8.749444 10.635283 13.285137 48 H 7.819016 7.243625 6.302760 7.904247 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430399 7.574255 0.000000 44 H 5.422332 4.165623 9.274274 0.000000 45 H 11.588948 9.326886 2.285497 10.236666 0.000000 46 H 8.331787 7.907981 4.774914 7.380460 4.298010 47 H 13.104224 11.229856 4.720160 11.421562 2.460728 48 H 10.349789 10.106343 6.331254 8.969553 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629283 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569058656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026091728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3528. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1606 961. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3528. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2490 987. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000921 -0.000001445 -0.000001071 2 9 0.000000590 -0.000000845 0.000000794 3 9 -0.000000415 0.000000927 0.000001988 4 8 -0.000000499 0.000000619 0.000000474 5 7 0.000000397 -0.000000311 0.000001847 6 7 0.000000044 -0.000000250 -0.000001138 7 7 0.000000114 0.000000456 0.000002203 8 7 0.000000553 -0.000000082 0.000003500 9 7 -0.000000515 0.000000718 -0.000002477 10 6 0.000000084 0.000000077 0.000000275 11 6 0.000000020 -0.000000255 -0.000000471 12 6 0.000000322 -0.000000512 0.000000999 13 6 -0.000000156 0.000000238 0.000000902 14 6 -0.000000351 0.000000525 -0.000001023 15 6 0.000000295 -0.000000429 -0.000000919 16 6 0.000000074 -0.000000162 0.000000820 17 6 -0.000000613 0.000000986 0.000001088 18 6 0.000000342 -0.000000623 -0.000001415 19 6 0.000000171 0.000000025 0.000001440 20 6 -0.000000652 0.000001231 0.000001472 21 6 0.000000215 -0.000000714 0.000002301 22 6 0.000000813 -0.000001313 -0.000001398 23 6 -0.000000612 0.000000689 0.000001548 24 6 0.000000209 -0.000000354 -0.000001601 25 6 -0.000000240 -0.000000062 0.000002494 26 6 0.000000391 -0.000000803 -0.000002029 27 6 -0.000000303 0.000000322 -0.000001458 28 6 0.000000285 -0.000000488 -0.000002281 29 6 -0.000000480 0.000000615 -0.000001642 30 6 -0.000000168 0.000000203 -0.000002082 31 6 -0.000000478 0.000000413 -0.000002245 32 1 0.000000340 -0.000000528 -0.000000531 33 1 0.000000432 -0.000000628 0.000000682 34 1 0.000000745 -0.000000993 0.000000849 35 1 -0.000000609 0.000000851 -0.000001049 36 1 -0.000000510 0.000000738 -0.000000736 37 1 -0.000000275 0.000000308 -0.000001642 38 1 -0.000000373 0.000000670 0.000000948 39 1 -0.000000864 0.000001349 0.000000984 40 1 0.000000277 -0.000000356 0.000001423 41 1 -0.000001096 0.000001745 0.000001666 42 1 0.000000866 -0.000001096 0.000002336 43 1 0.000001100 -0.000001784 -0.000001670 44 1 -0.000000273 0.000000680 0.000003275 45 1 0.000000751 -0.000001285 -0.000002321 46 1 -0.000000483 0.000000623 -0.000001031 47 1 0.000000424 -0.000000808 -0.000002661 48 1 -0.000000814 0.000001119 -0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000039 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= 3.09D-11 DEPred=-1.44D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.48878776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20714 -0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00000 -0.00000 -0.76544 D7 1.34565 0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 -0.00000 0.00000 -0.00001 -0.00001 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94247 -0.00000 0.00000 -0.00001 -0.00001 1.94246 D14 -2.26214 0.00000 0.00000 -0.00001 -0.00001 -2.26215 D15 -0.19338 -0.00000 0.00000 -0.00001 -0.00001 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00000 0.00000 -2.99234 D19 0.15688 0.00000 0.00000 0.00001 0.00001 0.15689 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13142 D28 -0.00969 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13932 -0.00000 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1.20887 D48 -3.05210 -0.00000 0.00000 0.00000 0.00000 -3.05210 D49 0.07975 -0.00000 0.00000 0.00000 0.00000 0.07975 D50 1.16110 0.00000 0.00000 0.00000 0.00000 1.16110 D51 -1.99023 0.00000 0.00000 0.00000 0.00000 -1.99023 D52 -0.95029 0.00000 0.00000 0.00000 0.00000 -0.95029 D53 2.18157 0.00000 0.00000 0.00000 0.00000 2.18157 D54 1.11608 -0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 -0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 0.00000 0.00000 0.00000 0.00000 -1.05167 D58 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D59 1.04021 0.00000 0.00000 0.00000 0.00000 1.04022 D60 -3.12111 -0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 -0.00000 0.00000 0.00000 0.00000 1.06396 D62 -1.02922 -0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88206 0.00000 0.00000 -0.00000 -0.00000 1.88206 D64 -1.24614 0.00000 0.00000 -0.00000 -0.00000 -1.24614 D65 -2.23631 -0.00000 0.00000 -0.00000 -0.00000 -2.23632 D66 0.91867 -0.00000 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0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96347 -0.00000 0.00000 -0.00002 -0.00002 -2.96349 D90 0.18046 -0.00000 0.00000 -0.00002 -0.00002 0.18045 D91 0.19366 -0.00000 0.00000 -0.00002 -0.00002 0.19364 D92 -2.94559 -0.00000 0.00000 -0.00002 -0.00002 -2.94561 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D101 -3.13094 0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.340820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625601 2 9 0 -3.560385 -0.997031 1.758462 3 9 0 -6.956535 -0.901355 -1.468951 4 8 0 -0.770052 0.266341 -1.211779 5 7 0 -2.127423 1.985369 0.758450 6 7 0 1.553466 -1.072887 0.258502 7 7 0 -1.847162 2.694291 -0.356557 8 7 0 -3.715141 3.485893 0.629602 9 7 0 8.604807 0.948077 -1.738068 10 6 0 -1.495740 -0.219740 -0.106951 11 6 0 -0.874990 -1.587783 0.300826 12 6 0 -1.371154 0.792302 1.060047 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802826 -2.540053 -0.894128 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933702 -0.792079 0.472927 17 6 0 -3.419117 -0.217996 -1.772635 18 6 0 2.652043 -0.969273 1.079839 19 6 0 -5.274920 -0.960552 0.168005 20 6 0 -4.754758 -0.376486 -2.130784 21 6 0 -3.248285 2.459366 1.322259 22 6 0 2.407036 -1.242423 2.403199 23 6 0 -5.662747 -0.745291 -1.148046 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827860 3.582712 -0.387807 26 6 0 5.135988 -0.650098 1.222210 27 6 0 3.975509 -0.100889 -0.826460 28 6 0 6.337635 -0.258577 0.653770 29 6 0 5.172019 0.291815 -1.406255 30 6 0 6.360802 0.216225 -0.666403 31 6 0 7.597644 0.619457 -1.257426 32 1 0 -1.535684 -2.012695 1.063683 33 1 0 -0.318988 1.059883 1.182469 34 1 0 -1.749383 0.384423 1.996086 35 1 0 -0.130767 -2.138339 -1.653807 36 1 0 -1.793454 -2.675382 -1.336235 37 1 0 -0.427948 -3.516436 -0.576272 38 1 0 -0.979132 1.217329 -1.286366 39 1 0 -2.686994 0.064215 -2.521122 40 1 0 -5.989052 -1.246862 0.931376 41 1 0 -5.092926 -0.218756 -3.149163 42 1 0 -3.672772 2.036706 2.221844 43 1 0 3.089897 -1.218570 3.241062 44 1 0 -2.894435 4.325755 -1.170332 45 1 0 5.135241 -1.030713 2.238694 46 1 0 3.048587 -0.045182 -1.387252 47 1 0 7.260726 -0.322532 1.220866 48 1 0 5.194293 0.658921 -2.427393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266662 6.300970 0.000000 5 N 4.998579 3.456604 6.051018 2.946068 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811633 7 N 5.874071 4.586317 6.346006 2.790432 1.350688 8 N 7.092961 4.625460 5.844528 4.736005 2.188384 9 N 9.346486 12.806290 15.673168 9.414336 11.067489 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112079 6.370910 2.395154 3.813846 12 C 3.594499 2.912427 6.360879 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423248 2.826810 14 C 3.952462 4.125686 6.394051 2.824504 4.996500 15 C 1.749860 4.155264 7.831395 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230559 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249445 9.941113 4.299883 5.628187 19 C 6.549095 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563872 21 C 5.881044 3.497765 5.730308 4.168015 1.341226 22 C 1.713114 6.007164 10.138360 5.043642 5.803891 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616411 11.075405 5.078022 6.588552 25 C 7.018624 5.110490 6.190452 3.988962 2.087109 26 C 4.704941 8.719796 12.390908 6.453330 7.740665 27 C 4.966003 8.017143 10.980124 4.775319 6.641549 28 C 6.079132 9.986815 13.477911 7.367159 8.758051 29 C 6.285010 9.377176 12.187264 5.945307 7.799738 30 C 6.760639 10.285033 13.388223 7.151854 8.786924 31 C 8.185520 11.670913 14.634949 8.375267 10.025287 32 H 2.798284 2.369326 6.085634 3.310276 4.053127 33 H 3.249176 3.881922 7.411715 2.562341 2.075271 34 H 3.285813 2.290111 6.385464 3.356103 2.058563 35 H 4.398232 4.970759 6.939410 2.527164 5.177894 36 H 4.823028 3.939043 5.460970 3.117142 5.120726 37 H 3.893267 4.648715 7.089286 3.851014 5.910969 38 H 5.148862 4.564782 6.344407 0.976553 2.467738 39 H 6.424225 4.494874 4.502040 2.330215 3.841815 40 H 6.966791 2.577772 2.610933 5.841306 5.038790 41 H 8.342799 5.199921 2.600402 4.761934 5.377901 42 H 5.774120 3.070979 5.747806 4.832157 2.128911 43 H 2.450278 6.817142 11.100254 6.077167 6.606739 44 H 7.961937 6.111741 6.626651 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961365 8.002134 46 H 4.890286 7.381060 10.042020 3.835341 5.959719 47 H 6.784024 10.855432 14.481045 8.411773 9.678717 48 H 7.108609 9.844184 12.288031 6.099611 8.094231 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686509 12.799511 0.000000 10 C 3.187330 2.945739 4.381776 10.297834 0.000000 11 C 2.482803 4.439981 5.823808 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362119 1.549720 13 C 4.629039 3.311613 4.122956 11.725943 1.531752 14 C 3.005536 5.364511 6.864063 10.068904 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146863 4.286416 12.850324 2.570504 17 C 5.439020 3.599685 4.424609 12.080383 2.544383 18 C 1.375573 5.977272 7.784102 6.859462 4.378855 19 C 6.829910 5.038112 4.734645 14.139406 3.860908 20 C 6.781398 4.586030 4.859888 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334722 3.505947 22 C 2.314529 6.419671 7.936225 7.769217 4.751672 23 C 7.359309 5.197679 4.985591 14.379802 4.327128 24 C 2.448262 6.698677 8.664252 5.391958 5.478791 25 C 6.425600 1.323645 1.353426 11.809757 4.038820 26 C 3.733892 7.902014 9.787752 4.832195 6.777292 27 C 2.826342 6.475904 8.609948 4.833400 5.519636 28 C 4.869046 8.759629 10.727532 3.509554 7.870322 29 C 4.210433 7.492840 9.660665 3.510672 6.812406 30 C 5.062384 8.579480 10.672159 2.592225 7.888491 31 C 6.457100 9.711892 11.821862 1.163351 9.204209 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984712 2.715734 4.210112 9.390216 2.164436 34 H 4.006465 3.298482 3.917984 11.021381 2.202751 35 H 2.762020 5.289913 7.049374 9.265167 2.817257 36 H 4.038942 5.458576 6.746755 11.018836 2.762237 37 H 3.254810 6.374604 7.828945 10.142599 3.496949 38 H 3.747767 1.949215 4.037705 9.598355 1.929526 39 H 5.196231 3.508270 4.763614 11.353376 2.707017 40 H 7.574471 5.860607 5.259345 14.997480 4.724718 41 H 7.517729 5.178752 5.468252 13.819572 4.711136 42 H 6.390450 3.226984 2.153410 12.946233 3.905676 43 H 3.358200 7.254509 8.675266 7.739530 5.764973 44 H 7.139378 2.102542 2.149113 11.998483 4.873258 45 H 4.092927 8.328562 10.065693 5.636323 7.080229 46 H 2.449504 5.703981 7.892034 5.655193 4.724463 47 H 5.836265 9.723328 11.632856 3.489454 8.857164 48 H 4.844462 7.616639 9.834379 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485196 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391999 5.858032 4.277852 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826878 20 C 4.736304 4.795440 2.440053 4.672057 6.148682 21 C 4.801591 2.524179 3.399572 5.990562 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072637 5.065336 2.795507 5.186953 6.519529 24 C 4.923101 5.511378 6.978105 5.317743 3.577391 25 C 5.569734 3.464774 4.004746 6.468800 6.134983 26 C 6.153053 6.667062 8.284594 6.581818 4.722000 27 C 5.197015 5.739643 6.963627 5.365313 4.113421 28 C 7.342569 7.790689 9.377594 7.654234 5.969711 29 C 6.558455 7.010438 8.228381 6.631780 5.498997 30 C 7.519751 7.943276 9.356033 7.678964 6.297372 31 C 8.893007 9.264982 10.649477 8.982337 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863493 4.219225 3.066964 35 H 2.162769 4.182369 3.526795 1.090940 2.737021 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728799 39 H 3.738429 3.884110 2.130352 3.602696 4.903388 40 H 5.164054 5.049725 3.426894 5.648164 6.477663 41 H 5.618509 5.708876 3.426470 5.373878 7.003763 42 H 4.965362 2.862824 3.707335 6.236393 5.560432 43 H 4.949912 5.357369 7.149925 5.830900 3.498429 44 H 6.419688 4.447501 4.797091 7.182648 6.979107 45 H 6.339443 6.858992 8.567868 6.881375 4.849455 46 H 4.541331 5.121012 6.101646 4.615294 3.704764 47 H 8.284758 8.705060 10.370766 8.626208 6.868523 48 H 7.023322 7.435397 8.466955 6.967767 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429732 4.095829 6.828485 4.139492 4.715403 22 C 6.643321 7.240932 1.373288 8.005498 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083150 25 C 4.593751 4.088118 7.273506 5.190210 4.735626 26 C 9.101695 9.074449 2.508411 10.468751 10.447215 27 C 8.044984 7.455833 2.477827 9.343362 8.831465 28 C 10.286773 10.054019 3.777594 11.643890 11.437169 29 C 9.360571 8.614044 3.757830 10.638855 9.975593 30 C 10.406323 9.851858 4.267278 11.724805 11.227261 31 C 11.745573 11.060551 5.696125 13.047267 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821228 33 H 4.123029 4.469498 3.599310 5.447252 5.719866 34 H 2.911257 4.165834 4.695162 4.192881 5.161620 35 H 4.560452 3.809867 4.072293 5.582875 4.971210 36 H 3.376471 2.978586 5.339538 4.162209 3.832174 37 H 4.562154 4.610649 4.326326 5.529885 5.567502 38 H 3.982752 2.872305 4.854440 5.031119 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335989 4.593896 7.095306 3.970981 5.093090 43 H 7.561441 8.276808 2.219177 8.915179 9.544865 44 H 5.474724 4.613429 7.991496 5.950033 5.147265 45 H 9.242327 9.483054 2.740984 10.614336 10.832010 46 H 7.264329 6.481480 2.664157 8.516895 7.845687 47 H 11.229207 11.091935 4.655977 12.595952 12.474307 48 H 9.686979 8.682657 4.627605 10.907026 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711885 8.830622 0.000000 24 C 7.844015 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229355 7.989407 0.000000 26 C 8.942864 3.031957 11.056214 1.403336 9.161425 27 C 7.959591 3.767479 9.665125 1.403399 7.749010 28 C 9.986189 4.413396 12.144654 2.424900 9.992332 29 C 9.112880 4.950854 10.887351 2.425464 8.710069 30 C 10.065833 5.213671 12.071546 2.799734 9.789911 31 C 11.299301 6.618850 13.330884 4.228608 10.873281 32 H 4.795748 4.234698 4.850846 5.688860 5.923270 33 H 3.249442 3.771207 6.102926 4.611373 3.889071 34 H 2.646912 4.481985 5.145507 5.960046 4.132204 35 H 6.301966 4.868511 5.727057 4.860585 6.450387 36 H 5.962362 5.803520 4.328060 6.373981 6.413521 37 H 6.875241 4.699523 5.950571 5.373738 7.496199 38 H 3.673777 5.579373 5.080084 5.528072 3.133726 39 H 4.563263 7.204539 3.375758 7.307360 4.117122 40 H 4.626092 8.524118 2.163803 9.959942 5.920993 41 H 5.528893 9.387547 2.146254 9.745196 5.216011 42 H 1.080780 6.910112 4.801631 8.229445 3.148697 43 H 7.575062 1.081149 9.802909 2.946122 8.440429 44 H 3.133947 8.478227 5.777504 8.570713 1.081153 45 H 9.127103 2.741347 11.320248 2.164144 9.570432 46 H 7.298274 4.026474 8.742695 2.147549 6.978046 47 H 10.871456 5.079608 13.145593 3.409910 10.937016 48 H 9.411621 5.892243 11.021972 3.410703 8.778577 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716851 4.881177 6.806504 6.119034 6.982097 34 H 7.005530 6.401302 8.222842 7.712995 8.537694 35 H 6.182641 4.658026 7.120298 5.838361 6.975629 36 H 7.659281 6.337887 8.712960 7.571457 8.677669 37 H 6.512129 5.578440 7.609190 6.822849 7.747774 38 H 6.868401 5.147590 7.712167 6.221544 7.433787 39 H 8.701829 6.876633 9.572255 7.940958 9.237191 40 H 11.144830 10.183109 12.369357 11.506587 12.538437 41 H 11.132189 9.361909 12.046643 10.424370 11.727795 42 H 9.263501 8.506331 10.389198 9.717925 10.598525 43 H 2.930088 4.310250 4.261863 5.311690 5.293934 44 H 9.745310 8.179826 10.467788 9.021974 10.139112 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295789 3.306841 0.000000 34 H 9.899873 2.580933 1.778833 0.000000 35 H 8.215284 3.061753 4.278845 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524236 1.775893 37 H 9.054265 2.485512 4.903850 4.855916 1.774415 38 H 8.597638 4.033056 2.560415 3.472968 3.480696 39 H 10.376849 4.299988 4.507260 4.624588 3.483931 40 H 13.887847 4.520674 6.126479 4.665779 6.465092 41 H 12.858142 5.798298 6.571791 6.165768 5.526655 42 H 11.880075 4.722936 3.644496 2.545669 6.708015 43 H 6.628312 5.173743 4.587990 5.247683 5.931137 44 H 11.127801 6.856601 4.778548 5.183767 7.046709 45 H 4.583595 6.844428 5.935893 7.032746 6.641479 46 H 4.599187 5.558214 4.377808 5.886599 3.815842 47 H 2.672599 8.958694 7.704844 9.070987 8.136035 48 H 2.673289 8.038517 6.602132 8.237545 6.064599 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115729 4.659055 2.402308 0.000000 40 H 4.978532 6.192726 6.007488 4.954014 0.000000 41 H 4.495358 6.265499 4.738739 2.502602 4.302423 42 H 6.196413 7.013966 4.498290 5.230507 4.220459 43 H 6.849894 5.676923 6.556539 8.259586 9.368178 44 H 7.089118 8.242355 3.652966 4.475308 6.711772 45 H 7.968178 6.712074 7.407112 9.221826 11.202933 46 H 5.510528 4.979317 4.222160 5.847608 9.407390 47 H 9.698084 8.517420 8.749437 10.635280 13.285135 48 H 7.819003 7.243608 6.302773 7.904249 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422334 4.165623 9.274275 0.000000 45 H 11.588947 9.326867 2.285490 10.236646 0.000000 46 H 8.331788 7.908002 4.774918 7.380491 4.298010 47 H 13.104222 11.229842 4.720158 11.421546 2.460728 48 H 10.349790 10.106362 6.331259 8.969582 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0569703318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0026736266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000855 -0.000001377 -0.000001119 2 9 0.000000609 -0.000000856 0.000000721 3 9 -0.000000562 0.000000910 0.000001949 4 8 -0.000000348 0.000000675 0.000000401 5 7 0.000000310 -0.000000410 0.000001733 6 7 0.000000107 -0.000000131 -0.000001035 7 7 -0.000000167 0.000000093 0.000001998 8 7 0.000000136 -0.000000334 0.000002953 9 7 -0.000000611 0.000000675 -0.000002439 10 6 -0.000000068 0.000000089 0.000000491 11 6 0.000000120 -0.000000129 -0.000000536 12 6 0.000000427 -0.000000535 0.000000883 13 6 -0.000000167 0.000000324 0.000000816 14 6 -0.000000368 0.000000446 -0.000001007 15 6 0.000000276 -0.000000537 -0.000000827 16 6 0.000000179 -0.000000167 0.000001032 17 6 -0.000000624 0.000000997 0.000001077 18 6 0.000000392 -0.000000663 -0.000001397 19 6 -0.000000023 0.000000022 0.000001299 20 6 -0.000000783 0.000001193 0.000001483 21 6 0.000000709 -0.000000572 0.000002503 22 6 0.000000809 -0.000001314 -0.000001492 23 6 -0.000000301 0.000000730 0.000001604 24 6 0.000000151 -0.000000371 -0.000001651 25 6 0.000000127 0.000000402 0.000003029 26 6 0.000000385 -0.000000769 -0.000002113 27 6 -0.000000297 0.000000312 -0.000001346 28 6 0.000000202 -0.000000559 -0.000002226 29 6 -0.000000555 0.000000607 -0.000001632 30 6 -0.000000278 0.000000166 -0.000002033 31 6 -0.000000217 0.000000532 -0.000002369 32 1 0.000000319 -0.000000528 -0.000000471 33 1 0.000000435 -0.000000617 0.000000688 34 1 0.000000694 -0.000001041 0.000000815 35 1 -0.000000609 0.000000853 -0.000001046 36 1 -0.000000515 0.000000719 -0.000000755 37 1 -0.000000271 0.000000290 -0.000001669 38 1 -0.000000403 0.000000667 0.000001046 39 1 -0.000000868 0.000001357 0.000000993 40 1 0.000000316 -0.000000361 0.000001458 41 1 -0.000001077 0.000001747 0.000001677 42 1 0.000000802 -0.000001081 0.000002377 43 1 0.000001104 -0.000001773 -0.000001694 44 1 -0.000000313 0.000000662 0.000003282 45 1 0.000000771 -0.000001326 -0.000002292 46 1 -0.000000458 0.000000661 -0.000001058 47 1 0.000000453 -0.000000835 -0.000002654 48 1 -0.000000807 0.000001156 -0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001112 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 0.000000035 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= 9.09D-12 DEPred=-4.34D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.52834057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.230034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645136 2.625604 2 9 0 -3.560381 -0.997027 1.758467 3 9 0 -6.956540 -0.901357 -1.468936 4 8 0 -0.770053 0.266326 -1.211788 5 7 0 -2.127415 1.985370 0.758431 6 7 0 1.553464 -1.072887 0.258505 7 7 0 -1.847154 2.694283 -0.356583 8 7 0 -3.715122 3.485905 0.629578 9 7 0 8.604799 0.948105 -1.738056 10 6 0 -1.495740 -0.219746 -0.106955 11 6 0 -0.874992 -1.587788 0.300831 12 6 0 -1.371150 0.792302 1.060035 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802829 -2.540066 -0.894116 15 6 0 0.486435 -1.413598 0.912340 16 6 0 -3.933701 -0.792079 0.472933 17 6 0 -3.419122 -0.218005 -1.772633 18 6 0 2.652041 -0.969276 1.079841 19 6 0 -5.274920 -0.960551 0.168015 20 6 0 -4.754765 -0.376495 -2.130778 21 6 0 -3.248270 2.459381 1.322242 22 6 0 2.407036 -1.242429 2.403200 23 6 0 -5.662751 -0.745294 -1.148035 24 6 0 3.938455 -0.572860 0.494678 25 6 0 -2.827844 3.582712 -0.387833 26 6 0 5.135992 -0.650144 1.222196 27 6 0 3.975497 -0.100835 -0.826438 28 6 0 6.337639 -0.258617 0.653758 29 6 0 5.172006 0.291876 -1.406231 30 6 0 6.360796 0.216240 -0.666395 31 6 0 7.597637 0.619479 -1.257416 32 1 0 -1.535687 -2.012694 1.063691 33 1 0 -0.318983 1.059881 1.182457 34 1 0 -1.749381 0.384431 1.996076 35 1 0 -0.130770 -2.138358 -1.653798 36 1 0 -1.793458 -2.675396 -1.336223 37 1 0 -0.427954 -3.516448 -0.576255 38 1 0 -0.979128 1.217314 -1.286378 39 1 0 -2.687001 0.064201 -2.521124 40 1 0 -5.989050 -1.246856 0.931390 41 1 0 -5.092935 -0.218768 -3.149157 42 1 0 -3.672757 2.036731 2.221832 43 1 0 3.089898 -1.218574 3.241062 44 1 0 -2.894418 4.325749 -1.170364 45 1 0 5.135251 -1.030805 2.238663 46 1 0 3.048570 -0.045092 -1.387219 47 1 0 7.260735 -0.322610 1.220841 48 1 0 5.194274 0.659024 -2.427354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550900 4.266662 6.300971 0.000000 5 N 4.998588 3.456611 6.051018 2.946066 0.000000 6 N 2.562269 5.329826 8.685255 3.058428 4.811624 7 N 5.874080 4.586322 6.346005 2.790429 1.350688 8 N 7.092969 4.625475 5.844538 4.736006 2.188384 9 N 9.346484 12.806280 15.673169 9.414331 11.067465 10 C 3.817429 2.889067 5.669209 1.408383 2.451620 11 C 2.840908 3.112076 6.370910 2.395154 3.813846 12 C 3.594508 2.912428 6.360878 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423249 2.826810 14 C 3.952458 4.125682 6.394056 2.824504 4.996500 15 C 1.749860 4.155259 7.831395 2.985435 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230563 3.618770 3.615596 2.750762 3.595783 18 C 2.537307 6.249439 9.941113 4.299884 5.628182 19 C 6.549094 2.338913 2.347543 4.868564 4.351302 20 C 7.389892 4.115561 2.358248 4.139528 4.563869 21 C 5.881052 3.497780 5.730315 4.168016 1.341225 22 C 1.713114 6.007160 10.138360 5.043647 5.803895 23 C 7.500755 3.595982 1.342097 4.996592 4.856927 24 C 3.976587 7.616404 11.075406 5.078021 6.588541 25 C 7.018633 5.110501 6.190460 3.988963 2.087109 26 C 4.704941 8.719795 12.390910 6.453337 7.740678 27 C 4.966001 8.017128 10.980122 4.775306 6.641505 28 C 6.079131 9.986812 13.477913 7.367164 8.758057 29 C 6.285008 9.377161 12.187263 5.945294 7.799694 30 C 6.760637 10.285024 13.388224 7.151851 8.786904 31 C 8.185519 11.670904 14.634950 8.375263 10.025264 32 H 2.798283 2.369320 6.085633 3.310277 4.053127 33 H 3.249185 3.881921 7.411714 2.562343 2.075271 34 H 3.285822 2.290110 6.385458 3.356103 2.058563 35 H 4.398229 4.970756 6.939416 2.527164 5.177892 36 H 4.823025 3.939041 5.460976 3.117141 5.120727 37 H 3.893259 4.648710 7.089290 3.851014 5.910969 38 H 5.148868 4.564784 6.344411 0.976553 2.467735 39 H 6.424230 4.494874 4.502041 2.330216 3.841810 40 H 6.966788 2.577772 2.610933 5.841307 5.038793 41 H 8.342802 5.199921 2.600402 4.761935 5.377897 42 H 5.774129 3.070997 5.747814 4.832160 2.128912 43 H 2.450279 6.817139 11.100254 6.077172 6.606745 44 H 7.961946 6.111751 6.626660 4.581873 3.128245 45 H 4.438191 8.708946 12.648101 6.961377 8.002169 46 H 4.890284 7.381039 10.042017 3.835314 5.959648 47 H 6.784024 10.855433 14.481049 8.411782 9.678737 48 H 7.108607 9.844165 12.288029 6.099591 8.094167 6 7 8 9 10 6 N 0.000000 7 N 5.112152 0.000000 8 N 6.976982 2.255768 0.000000 9 N 7.602105 10.686483 12.799476 0.000000 10 C 3.187327 2.945737 4.381779 10.297827 0.000000 11 C 2.482803 4.439980 5.823811 10.022687 1.556649 12 C 3.560161 2.418867 3.596525 10.362102 1.549719 13 C 4.629037 3.311613 4.122962 11.725939 1.531752 14 C 3.005539 5.364509 6.864067 10.068915 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498527 4.146865 4.286428 12.850319 2.570504 17 C 5.439021 3.599681 4.424612 12.080384 2.544383 18 C 1.375573 5.977268 7.784096 6.859462 4.378854 19 C 6.829907 5.038114 4.734657 14.139402 3.860908 20 C 6.781400 4.586027 4.859893 13.430813 3.839489 21 C 6.055171 2.199263 1.323437 12.334692 3.505950 22 C 2.314530 6.419676 7.936227 7.769215 4.751675 23 C 7.359309 5.197679 4.985600 14.379802 4.327128 24 C 2.448262 6.698666 8.664238 5.391958 5.478788 25 C 6.425590 1.323645 1.353425 11.809724 4.038822 26 C 3.733888 7.902029 9.787764 4.832195 6.777297 27 C 2.826346 6.475856 8.609896 4.833400 5.519622 28 C 4.869044 8.759637 10.727536 3.509554 7.870325 29 C 4.210436 7.492791 9.660610 3.510671 6.812393 30 C 5.062384 8.579459 10.672132 2.592225 7.888486 31 C 6.457101 9.711868 11.821830 1.163351 9.204203 32 H 3.327824 4.926441 5.930681 10.929116 2.141651 33 H 2.984702 2.715735 4.210110 9.390196 2.164436 34 H 4.006459 3.298482 3.917984 11.021367 2.202749 35 H 2.762024 5.289911 7.049378 9.265178 2.817257 36 H 4.038945 5.458574 6.746762 11.018846 2.762237 37 H 3.254816 6.374602 7.828950 10.142615 3.496949 38 H 3.747761 1.949210 4.037704 9.598341 1.929526 39 H 5.196234 3.508263 4.763614 11.353379 2.707017 40 H 7.574467 5.860610 5.259360 14.997474 4.724718 41 H 7.517732 5.178747 5.468254 13.819577 4.711137 42 H 6.390442 3.226984 2.153410 12.946204 3.905680 43 H 3.358199 7.254515 8.675268 7.739525 5.764976 44 H 7.139369 2.102542 2.149113 11.998447 4.873260 45 H 4.092920 8.328599 10.065731 5.636324 7.080238 46 H 2.449513 5.703902 7.891954 5.655193 4.724439 47 H 5.836262 9.723350 11.632877 3.489455 8.857170 48 H 4.844467 7.616566 9.834299 3.491472 7.135319 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837530 4.485193 17 C 3.556425 3.638533 1.395847 3.606764 4.887933 18 C 3.664611 4.391995 5.858031 4.277853 2.217054 19 C 4.446396 4.371226 2.449705 4.860307 5.826876 20 C 4.736306 4.795438 2.440053 4.672062 6.148684 21 C 4.801594 2.524179 3.399579 5.990567 5.395925 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511370 6.978103 5.317746 3.577390 25 C 5.569736 3.464775 4.004751 6.468803 6.134982 26 C 6.153049 6.667072 8.284597 6.581807 4.721997 27 C 5.197019 5.739609 6.963618 5.365336 4.113423 28 C 7.342567 7.790694 9.377597 7.654228 5.969709 29 C 6.558458 7.010406 8.228373 6.631803 5.498999 30 C 7.519752 7.943262 9.356030 7.678972 6.297372 31 C 8.893009 9.264966 10.649474 8.982347 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184003 2.615293 34 H 2.743731 1.088849 2.863489 4.219225 3.066963 35 H 2.162769 4.182368 3.526797 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733861 38 H 3.224698 2.416603 2.705446 3.781912 3.728798 39 H 3.738432 3.884108 2.130352 3.602702 4.903392 40 H 5.164052 5.049725 3.426894 5.648164 6.477660 41 H 5.618512 5.708874 3.426470 5.373885 7.003766 42 H 4.965367 2.862825 3.707342 6.236400 5.560433 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419690 4.447502 4.797096 7.182651 6.979106 45 H 6.339435 6.859019 8.567875 6.881350 4.849449 46 H 4.541339 5.120958 6.101631 4.615335 3.704769 47 H 8.284754 8.705075 10.370771 8.626194 6.868520 48 H 7.023329 7.435351 8.466942 6.967801 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616021 6.749818 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429743 4.095832 6.828478 4.139503 4.715407 22 C 6.643319 7.240936 1.373287 8.005496 8.520458 23 C 2.370515 2.387892 8.611003 1.388789 1.387889 24 C 7.875237 7.707176 1.467795 9.227312 9.083152 25 C 4.593761 4.088121 7.273500 5.190220 4.735631 26 C 9.101696 9.074454 2.508410 10.468751 10.447219 27 C 8.044973 7.455830 2.477827 9.343354 8.831464 28 C 10.286772 10.054024 3.777593 11.643890 11.437174 29 C 9.360561 8.614041 3.757829 10.638848 9.975593 30 C 10.406317 9.851859 4.267277 11.724802 11.227263 31 C 11.745567 11.060552 5.696124 13.047263 12.423227 32 H 2.754880 3.848762 4.315791 3.986365 4.821229 33 H 4.123028 4.469498 3.599305 5.447251 5.719865 34 H 2.911253 4.165830 4.695160 4.192876 5.161615 35 H 4.560453 3.809873 4.072294 5.582877 4.971217 36 H 3.376472 2.978592 5.339539 4.162212 3.832180 37 H 4.562153 4.610654 4.326327 5.529885 5.567508 38 H 3.982755 2.872308 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.336001 4.593900 7.095301 3.970993 5.093095 43 H 7.561440 8.276812 2.219176 8.915177 9.544868 44 H 5.474733 4.613431 7.991491 5.950044 5.147269 45 H 9.242331 9.483060 2.740982 10.614338 10.832015 46 H 7.264314 6.481472 2.664158 8.516883 7.845683 47 H 11.229210 11.091942 4.655976 12.595954 12.474313 48 H 9.686965 8.682651 4.627605 10.907016 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711892 8.830622 0.000000 24 C 7.844001 2.536931 9.742248 0.000000 25 C 2.088776 7.646949 5.229363 7.989393 0.000000 26 C 8.942875 3.031959 11.056216 1.403336 9.161438 27 C 7.959544 3.767475 9.665122 1.403399 7.748957 28 C 9.986192 4.413396 12.144656 2.424900 9.992337 29 C 9.112831 4.950850 10.887348 2.425464 8.710013 30 C 10.065809 5.213669 12.071546 2.799734 9.789885 31 C 11.299273 6.618848 13.330884 4.228608 10.873250 32 H 4.795753 4.234697 4.850845 5.688859 5.923273 33 H 3.249440 3.771211 6.102926 4.611362 3.889070 34 H 2.646911 4.481989 5.145501 5.960040 4.132204 35 H 6.301970 4.868510 5.727062 4.860589 6.450389 36 H 5.962370 5.803519 4.328064 6.373984 6.413526 37 H 6.875246 4.699519 5.950574 5.373744 7.496202 38 H 3.673776 5.579376 5.080087 5.528066 3.133726 39 H 4.563263 7.204545 3.375758 7.307364 4.117121 40 H 4.626104 8.524114 2.163803 9.959937 5.921005 41 H 5.528895 9.387551 2.146254 9.745200 5.216013 42 H 1.080780 6.910114 4.801639 8.229433 3.148696 43 H 7.575064 1.081149 9.802910 2.946119 8.440433 44 H 3.133947 8.478230 5.777512 8.570699 1.081153 45 H 9.127138 2.741352 11.320251 2.164144 9.570470 46 H 7.298202 4.026469 8.742689 2.147550 6.977963 47 H 10.871473 5.079609 13.145597 3.409910 10.937038 48 H 9.411552 5.892238 11.021967 3.410703 8.778495 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510306 8.385451 33 H 5.716863 4.881136 6.806510 6.118995 6.982080 34 H 7.005541 6.401274 8.222847 7.712967 8.537682 35 H 6.182629 4.658053 7.120292 5.838387 6.975638 36 H 7.659271 6.337909 8.712954 7.571478 8.677677 37 H 6.512113 5.578475 7.609180 6.822883 7.747787 38 H 6.868409 5.147560 7.712171 6.221515 7.433776 39 H 8.701836 6.876632 9.572262 7.940957 9.237195 40 H 11.144829 10.183100 12.369355 11.506578 12.538432 41 H 11.132195 9.361912 12.046650 10.424373 11.727800 42 H 9.263511 8.506288 10.389201 9.717880 10.598502 43 H 2.930091 4.310242 4.261863 5.311682 5.293930 44 H 9.745324 8.179771 10.467794 9.021915 10.139085 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295771 3.306840 0.000000 34 H 9.899859 2.580933 1.778833 0.000000 35 H 8.215295 3.061753 4.278844 4.722918 0.000000 36 H 9.952642 2.503039 4.740266 4.524235 1.775893 37 H 9.054280 2.485513 4.903848 4.855915 1.774415 38 H 8.597625 4.033055 2.560415 3.472966 3.480696 39 H 10.376853 4.299990 4.507260 4.624584 3.483940 40 H 13.887842 4.520670 6.126478 4.665774 6.465092 41 H 12.858148 5.798299 6.571791 6.165762 5.526663 42 H 11.880048 4.722944 3.644493 2.545670 6.708021 43 H 6.628307 5.173742 4.587994 5.247689 5.931135 44 H 11.127768 6.856603 4.778548 5.183768 7.046711 45 H 4.583596 6.844419 5.935926 7.032773 6.641454 46 H 4.599187 5.558221 4.377741 5.886553 3.815892 47 H 2.672600 8.958689 7.704861 9.071003 8.136021 48 H 2.673289 8.038523 6.602078 8.237505 6.064638 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115735 4.659061 2.402310 0.000000 40 H 4.978533 6.192724 6.007491 4.954014 0.000000 41 H 4.495365 6.265506 4.738743 2.502602 4.302423 42 H 6.196423 7.013974 4.498290 5.230508 4.220474 43 H 6.849893 5.676920 6.556543 8.259592 9.368175 44 H 7.089122 8.242358 3.652966 4.475306 6.711784 45 H 7.968155 6.712036 7.407131 9.221834 11.202933 46 H 5.510565 4.979376 4.222108 5.847603 9.407378 47 H 9.698071 8.517399 8.749449 10.635289 13.285135 48 H 7.819036 7.243658 6.302731 7.904246 11.831327 41 42 43 44 45 41 H 0.000000 42 H 5.995973 0.000000 43 H 10.430401 7.574255 0.000000 44 H 5.422336 4.165623 9.274279 0.000000 45 H 11.588951 9.326900 2.285504 10.236685 0.000000 46 H 8.331788 7.907937 4.774909 7.380405 4.298010 47 H 13.104229 11.229858 4.720162 11.421569 2.460729 48 H 10.349792 10.106297 6.331249 8.969495 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570418853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027451999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2815 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2303 1679. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000916 -0.000001447 -0.000001055 2 9 0.000000605 -0.000000840 0.000000794 3 9 -0.000000383 0.000000931 0.000001995 4 8 -0.000000471 0.000000570 0.000000547 5 7 0.000000520 -0.000000402 0.000001887 6 7 0.000000092 -0.000000235 -0.000001120 7 7 0.000000045 0.000000488 0.000002292 8 7 0.000000633 -0.000000027 0.000003433 9 7 -0.000000514 0.000000714 -0.000002473 10 6 0.000000033 0.000000113 0.000000261 11 6 0.000000021 -0.000000215 -0.000000436 12 6 0.000000300 -0.000000553 0.000000969 13 6 -0.000000126 0.000000258 0.000000918 14 6 -0.000000336 0.000000529 -0.000001038 15 6 0.000000273 -0.000000460 -0.000000926 16 6 0.000000091 -0.000000160 0.000000834 17 6 -0.000000598 0.000000974 0.000001098 18 6 0.000000359 -0.000000632 -0.000001405 19 6 0.000000176 0.000000020 0.000001439 20 6 -0.000000651 0.000001237 0.000001452 21 6 0.000000154 -0.000000665 0.000002193 22 6 0.000000811 -0.000001291 -0.000001491 23 6 -0.000000653 0.000000681 0.000001549 24 6 0.000000139 -0.000000360 -0.000001613 25 6 -0.000000349 -0.000000046 0.000002501 26 6 0.000000402 -0.000000778 -0.000002071 27 6 -0.000000225 0.000000316 -0.000001436 28 6 0.000000307 -0.000000462 -0.000002355 29 6 -0.000000467 0.000000598 -0.000001630 30 6 -0.000000216 0.000000185 -0.000002038 31 6 -0.000000529 0.000000401 -0.000002224 32 1 0.000000344 -0.000000535 -0.000000529 33 1 0.000000470 -0.000000650 0.000000678 34 1 0.000000750 -0.000000964 0.000000858 35 1 -0.000000612 0.000000842 -0.000001053 36 1 -0.000000517 0.000000733 -0.000000744 37 1 -0.000000272 0.000000297 -0.000001645 38 1 -0.000000438 0.000000672 0.000000930 39 1 -0.000000857 0.000001377 0.000000958 40 1 0.000000272 -0.000000355 0.000001419 41 1 -0.000001086 0.000001746 0.000001662 42 1 0.000000881 -0.000001126 0.000002362 43 1 0.000001077 -0.000001791 -0.000001648 44 1 -0.000000265 0.000000662 0.000003304 45 1 0.000000770 -0.000001275 -0.000002289 46 1 -0.000000477 0.000000624 -0.000001039 47 1 0.000000404 -0.000000810 -0.000002664 48 1 -0.000000804 0.000001115 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003433 RMS 0.000001114 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 0.000000044 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.00D-11 DEPred=-1.23D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.74056298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 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-0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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=-1.099759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645129 2.625602 2 9 0 -3.560385 -0.997028 1.758463 3 9 0 -6.956535 -0.901356 -1.468950 4 8 0 -0.770052 0.266340 -1.211780 5 7 0 -2.127421 1.985369 0.758448 6 7 0 1.553466 -1.072887 0.258502 7 7 0 -1.847161 2.694291 -0.356559 8 7 0 -3.715141 3.485892 0.629598 9 7 0 8.604806 0.948079 -1.738066 10 6 0 -1.495740 -0.219740 -0.106951 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371153 0.792302 1.060046 13 6 0 -2.971508 -0.418696 -0.465824 14 6 0 -0.802826 -2.540054 -0.894126 15 6 0 0.486436 -1.413595 0.912336 16 6 0 -3.933701 -0.792078 0.472928 17 6 0 -3.419117 -0.217997 -1.772634 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274920 -0.960551 0.168006 20 6 0 -4.754758 -0.376488 -2.130784 21 6 0 -3.248285 2.459366 1.322256 22 6 0 2.407036 -1.242423 2.403199 23 6 0 -5.662747 -0.745291 -1.148044 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827860 3.582711 -0.387811 26 6 0 5.135989 -0.650106 1.222207 27 6 0 3.975507 -0.100880 -0.826456 28 6 0 6.337636 -0.258585 0.653768 29 6 0 5.172017 0.291824 -1.406252 30 6 0 6.360801 0.216226 -0.666402 31 6 0 7.597643 0.619459 -1.257424 32 1 0 -1.535685 -2.012695 1.063684 33 1 0 -0.318987 1.059883 1.182467 34 1 0 -1.749381 0.384425 1.996085 35 1 0 -0.130767 -2.138341 -1.653806 36 1 0 -1.793454 -2.675383 -1.336233 37 1 0 -0.427949 -3.516437 -0.576270 38 1 0 -0.979133 1.217327 -1.286368 39 1 0 -2.686994 0.064213 -2.521122 40 1 0 -5.989052 -1.246859 0.931378 41 1 0 -5.092926 -0.218759 -3.149163 42 1 0 -3.672772 2.036706 2.221841 43 1 0 3.089897 -1.218569 3.241062 44 1 0 -2.894436 4.325753 -1.170337 45 1 0 5.135243 -1.030728 2.238689 46 1 0 3.048585 -0.045167 -1.387247 47 1 0 7.260728 -0.322546 1.220862 48 1 0 5.194291 0.658937 -2.427387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550894 4.266661 6.300970 0.000000 5 N 4.998579 3.456603 6.051018 2.946068 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811633 7 N 5.874072 4.586316 6.346006 2.790433 1.350688 8 N 7.092961 4.625458 5.844526 4.736005 2.188384 9 N 9.346485 12.806289 15.673168 9.414336 11.067487 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370909 2.395154 3.813846 12 C 3.594500 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952462 4.125687 6.394051 2.824504 4.996500 15 C 1.749860 4.155264 7.831394 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737267 3.325415 17 C 6.230559 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249445 9.941112 4.299883 5.628187 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389889 4.115561 2.358248 4.139527 4.563872 21 C 5.881044 3.497763 5.730306 4.168014 1.341226 22 C 1.713114 6.007164 10.138359 5.043642 5.803891 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616411 11.075405 5.078022 6.588551 25 C 7.018625 5.110488 6.190450 3.988962 2.087109 26 C 4.704941 8.719796 12.390908 6.453332 7.740668 27 C 4.966003 8.017142 10.980124 4.775318 6.641544 28 C 6.079132 9.986815 13.477911 7.367160 8.758053 29 C 6.285010 9.377175 12.187263 5.945305 7.799732 30 C 6.760639 10.285032 13.388223 7.151854 8.786922 31 C 8.185520 11.670913 14.634949 8.375267 10.025285 32 H 2.798284 2.369326 6.085633 3.310276 4.053127 33 H 3.249177 3.881922 7.411715 2.562341 2.075271 34 H 3.285812 2.290112 6.385465 3.356103 2.058563 35 H 4.398232 4.970760 6.939410 2.527164 5.177894 36 H 4.823028 3.939044 5.460970 3.117142 5.120726 37 H 3.893266 4.648716 7.089285 3.851014 5.910969 38 H 5.148863 4.564781 6.344407 0.976553 2.467738 39 H 6.424225 4.494874 4.502040 2.330215 3.841816 40 H 6.966791 2.577773 2.610933 5.841306 5.038789 41 H 8.342799 5.199921 2.600403 4.761934 5.377901 42 H 5.774120 3.070976 5.747803 4.832156 2.128911 43 H 2.450278 6.817142 11.100253 6.077167 6.606739 44 H 7.961938 6.111739 6.626649 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961367 8.002140 46 H 4.890286 7.381057 10.042020 3.835337 5.959709 47 H 6.784024 10.855433 14.481046 8.411775 9.678721 48 H 7.108609 9.844182 12.288031 6.099608 8.094223 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686507 12.799509 0.000000 10 C 3.187330 2.945739 4.381776 10.297833 0.000000 11 C 2.482803 4.439982 5.823807 10.022686 1.556649 12 C 3.560169 2.418867 3.596525 10.362117 1.549720 13 C 4.629039 3.311614 4.122954 11.725942 1.531752 14 C 3.005536 5.364512 6.864062 10.068905 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146863 4.286414 12.850324 2.570504 17 C 5.439020 3.599686 4.424607 12.080383 2.544383 18 C 1.375573 5.977272 7.784102 6.859462 4.378855 19 C 6.829910 5.038112 4.734642 14.139405 3.860907 20 C 6.781398 4.586031 4.859886 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334721 3.505946 22 C 2.314529 6.419671 7.936225 7.769217 4.751672 23 C 7.359309 5.197680 4.985589 14.379803 4.327128 24 C 2.448262 6.698677 8.664251 5.391958 5.478791 25 C 6.425600 1.323645 1.353426 11.809756 4.038819 26 C 3.733891 7.902018 9.787756 4.832195 6.777293 27 C 2.826343 6.475898 8.609942 4.833400 5.519634 28 C 4.869046 8.759632 10.727536 3.509554 7.870323 29 C 4.210434 7.492834 9.660659 3.510672 6.812405 30 C 5.062384 8.579479 10.672157 2.592225 7.888491 31 C 6.457100 9.711891 11.821860 1.163351 9.204209 32 H 3.327824 4.926442 5.930676 10.929115 2.141651 33 H 2.984711 2.715734 4.210112 9.390213 2.164436 34 H 4.006464 3.298482 3.917984 11.021379 2.202751 35 H 2.762020 5.289914 7.049374 9.265168 2.817257 36 H 4.038942 5.458576 6.746754 11.018837 2.762237 37 H 3.254810 6.374605 7.828944 10.142601 3.496949 38 H 3.747768 1.949215 4.037704 9.598355 1.929526 39 H 5.196231 3.508271 4.763614 11.353377 2.707017 40 H 7.574471 5.860607 5.259342 14.997480 4.724718 41 H 7.517729 5.178753 5.468251 13.819572 4.711136 42 H 6.390449 3.226984 2.153410 12.946232 3.905674 43 H 3.358200 7.254509 8.675266 7.739529 5.764973 44 H 7.139378 2.102542 2.149113 11.998482 4.873258 45 H 4.092926 8.328568 10.065701 5.636323 7.080230 46 H 2.449505 5.703970 7.892023 5.655194 4.724459 47 H 5.836265 9.723333 11.632863 3.489454 8.857165 48 H 4.844463 7.616629 9.834369 3.491473 7.135335 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391998 5.858032 4.277852 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826877 20 C 4.736303 4.795440 2.440053 4.672056 6.148682 21 C 4.801590 2.524179 3.399570 5.990561 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186953 6.519529 24 C 4.923101 5.511377 6.978105 5.317743 3.577391 25 C 5.569734 3.464774 4.004744 6.468799 6.134983 26 C 6.153052 6.667064 8.284594 6.581816 4.721999 27 C 5.197016 5.739638 6.963626 5.365316 4.113421 28 C 7.342569 7.790691 9.377595 7.654233 5.969711 29 C 6.558455 7.010433 8.228380 6.631783 5.498997 30 C 7.519751 7.943274 9.356033 7.678964 6.297372 31 C 8.893008 9.264980 10.649477 8.982338 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863493 4.219226 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884110 2.130352 3.602695 4.903388 40 H 5.164054 5.049726 3.426894 5.648165 6.477663 41 H 5.618509 5.708877 3.426470 5.373877 7.003763 42 H 4.965360 2.862824 3.707333 6.236391 5.560431 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419688 4.447501 4.797090 7.182647 6.979107 45 H 6.339442 6.858996 8.567869 6.881370 4.849454 46 H 4.541332 5.121003 6.101644 4.615300 3.704765 47 H 8.284757 8.705063 10.370767 8.626205 6.868523 48 H 7.023324 7.435390 8.466953 6.967772 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429729 4.095828 6.828485 4.139490 4.715402 22 C 6.643321 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083149 25 C 4.593749 4.088117 7.273506 5.190208 4.735625 26 C 9.101696 9.074450 2.508411 10.468751 10.447215 27 C 8.044982 7.455832 2.477827 9.343361 8.831465 28 C 10.286773 10.054020 3.777594 11.643890 11.437170 29 C 9.360570 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267277 11.724805 11.227261 31 C 11.745572 11.060551 5.696125 13.047267 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599309 5.447252 5.719866 34 H 2.911258 4.165835 4.695161 4.192882 5.161621 35 H 4.560453 3.809867 4.072293 5.582875 4.971210 36 H 3.376472 2.978585 5.339538 4.162210 3.832173 37 H 4.562154 4.610648 4.326326 5.529885 5.567501 38 H 3.982752 2.872305 4.854441 5.031118 4.184332 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167134 8.856200 3.403967 1.084588 42 H 3.335986 4.593894 7.095306 3.970978 5.093088 43 H 7.561441 8.276808 2.219177 8.915178 9.544865 44 H 5.474722 4.613428 7.991497 5.950031 5.147264 45 H 9.242328 9.483054 2.740984 10.614337 10.832010 46 H 7.264327 6.481478 2.664157 8.516893 7.845686 47 H 11.229208 11.091936 4.655977 12.595953 12.474308 48 H 9.686977 8.682656 4.627605 10.907025 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844014 2.536932 9.742248 0.000000 25 C 2.088776 7.646946 5.229354 7.989406 0.000000 26 C 8.942867 3.031957 11.056214 1.403336 9.161429 27 C 7.959585 3.767478 9.665125 1.403399 7.749004 28 C 9.986192 4.413396 12.144654 2.424900 9.992335 29 C 9.112874 4.950853 10.887350 2.425464 8.710063 30 C 10.065832 5.213671 12.071546 2.799734 9.789910 31 C 11.299299 6.618850 13.330884 4.228608 10.873280 32 H 4.795747 4.234698 4.850845 5.688860 5.923269 33 H 3.249443 3.771207 6.102927 4.611371 3.889071 34 H 2.646912 4.481983 5.145508 5.960045 4.132204 35 H 6.301966 4.868511 5.727058 4.860585 6.450386 36 H 5.962361 5.803520 4.328060 6.373981 6.413520 37 H 6.875240 4.699523 5.950570 5.373739 7.496198 38 H 3.673776 5.579374 5.080084 5.528072 3.133726 39 H 4.563262 7.204539 3.375758 7.307360 4.117121 40 H 4.626089 8.524117 2.163803 9.959941 5.920991 41 H 5.528891 9.387547 2.146254 9.745196 5.216010 42 H 1.080780 6.910112 4.801629 8.229445 3.148697 43 H 7.575062 1.081149 9.802909 2.946121 8.440429 44 H 3.133947 8.478227 5.777502 8.570713 1.081153 45 H 9.127111 2.741348 11.320249 2.164144 9.570441 46 H 7.298264 4.026473 8.742694 2.147549 6.978035 47 H 10.871461 5.079608 13.145594 3.409910 10.937023 48 H 9.411613 5.892242 11.021971 3.410703 8.778567 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131958 8.076764 7.510303 8.385451 33 H 5.716853 4.881171 6.806505 6.119028 6.982095 34 H 7.005531 6.401297 8.222842 7.712990 8.537692 35 H 6.182638 4.658030 7.120296 5.838364 6.975630 36 H 7.659279 6.337890 8.712959 7.571460 8.677670 37 H 6.512126 5.578445 7.609188 6.822854 7.747776 38 H 6.868404 5.147587 7.712169 6.221541 7.433787 39 H 8.701830 6.876633 9.572256 7.940957 9.237191 40 H 11.144830 10.183108 12.369358 11.506586 12.538437 41 H 11.132190 9.361909 12.046644 10.424370 11.727795 42 H 9.263504 8.506325 10.389201 9.717920 10.598523 43 H 2.930089 4.310248 4.261863 5.311689 5.293934 44 H 9.745315 8.179820 10.467792 9.021967 10.139111 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306841 0.000000 34 H 9.899870 2.580934 1.778833 0.000000 35 H 8.215285 3.061753 4.278844 4.722919 0.000000 36 H 9.952633 2.503039 4.740266 4.524236 1.775893 37 H 9.054267 2.485512 4.903849 4.855916 1.774415 38 H 8.597638 4.033056 2.560416 3.472968 3.480696 39 H 10.376849 4.299988 4.507260 4.624588 3.483931 40 H 13.887847 4.520674 6.126479 4.665780 6.465093 41 H 12.858143 5.798297 6.571791 6.165769 5.526655 42 H 11.880073 4.722935 3.644497 2.545669 6.708014 43 H 6.628311 5.173743 4.587989 5.247681 5.931137 44 H 11.127799 6.856600 4.778548 5.183768 7.046709 45 H 4.583595 6.844426 5.935898 7.032749 6.641474 46 H 4.599187 5.558215 4.377797 5.886591 3.815849 47 H 2.672599 8.958693 7.704847 9.070989 8.136032 48 H 2.673289 8.038518 6.602124 8.237539 6.064605 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115728 4.659054 2.402308 0.000000 40 H 4.978533 6.192726 6.007487 4.954014 0.000000 41 H 4.495356 6.265498 4.738739 2.502602 4.302423 42 H 6.196411 7.013965 4.498289 5.230506 4.220456 43 H 6.849894 5.676924 6.556540 8.259586 9.368178 44 H 7.089117 8.242355 3.652965 4.475307 6.711770 45 H 7.968174 6.712068 7.407116 9.221827 11.202933 46 H 5.510533 4.979326 4.222153 5.847607 9.407389 47 H 9.698082 8.517416 8.749441 10.635281 13.285136 48 H 7.819008 7.243615 6.302768 7.904248 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574253 0.000000 44 H 5.422333 4.165623 9.274275 0.000000 45 H 11.588947 9.326873 2.285493 10.236654 0.000000 46 H 8.331787 7.907993 4.774916 7.380480 4.298010 47 H 13.104223 11.229847 4.720159 11.421552 2.460728 48 H 10.349790 10.106353 6.331257 8.969572 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570787526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027820355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1535 433. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000857 -0.000001346 -0.000001168 2 9 0.000000603 -0.000000860 0.000000702 3 9 -0.000000591 0.000000902 0.000001943 4 8 -0.000000325 0.000000711 0.000000353 5 7 0.000000291 -0.000000279 0.000001519 6 7 0.000000057 -0.000000123 -0.000001041 7 7 -0.000000311 -0.000000046 0.000002002 8 7 -0.000000098 -0.000000334 0.000002819 9 7 -0.000000569 0.000000687 -0.000002462 10 6 -0.000000071 0.000000079 0.000000580 11 6 0.000000168 -0.000000092 -0.000000555 12 6 0.000000443 -0.000000486 0.000000890 13 6 -0.000000147 0.000000330 0.000000758 14 6 -0.000000380 0.000000423 -0.000001000 15 6 0.000000243 -0.000000560 -0.000000794 16 6 0.000000181 -0.000000190 0.000001137 17 6 -0.000000661 0.000000996 0.000001021 18 6 0.000000436 -0.000000648 -0.000001333 19 6 -0.000000108 0.000000023 0.000001225 20 6 -0.000000829 0.000001177 0.000001517 21 6 0.000000913 -0.000000692 0.000002708 22 6 0.000000807 -0.000001359 -0.000001474 23 6 -0.000000188 0.000000761 0.000001611 24 6 0.000000158 -0.000000368 -0.000001670 25 6 0.000000443 0.000000433 0.000003128 26 6 0.000000453 -0.000000765 -0.000002129 27 6 -0.000000267 0.000000343 -0.000001378 28 6 0.000000178 -0.000000513 -0.000002359 29 6 -0.000000410 0.000000601 -0.000001553 30 6 -0.000000155 0.000000205 -0.000002100 31 6 -0.000000518 0.000000444 -0.000002227 32 1 0.000000308 -0.000000530 -0.000000461 33 1 0.000000399 -0.000000609 0.000000690 34 1 0.000000681 -0.000001059 0.000000808 35 1 -0.000000607 0.000000861 -0.000001046 36 1 -0.000000522 0.000000715 -0.000000764 37 1 -0.000000271 0.000000292 -0.000001676 38 1 -0.000000379 0.000000674 0.000001055 39 1 -0.000000870 0.000001344 0.000001008 40 1 0.000000332 -0.000000360 0.000001472 41 1 -0.000001068 0.000001746 0.000001689 42 1 0.000000751 -0.000001068 0.000002406 43 1 0.000001116 -0.000001771 -0.000001701 44 1 -0.000000345 0.000000684 0.000003263 45 1 0.000000760 -0.000001341 -0.000002277 46 1 -0.000000470 0.000000665 -0.000001070 47 1 0.000000418 -0.000000849 -0.000002646 48 1 -0.000000835 0.000001151 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000056 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= 8.64D-12 DEPred=-1.10D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.17725811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-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 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12279 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84975 -0.00000 0.00000 0.00001 0.00001 -2.84974 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 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D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00001 0.00001 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.603084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645148 2.625604 2 9 0 -3.560378 -0.997019 1.758472 3 9 0 -6.956545 -0.901354 -1.468924 4 8 0 -0.770053 0.266313 -1.211796 5 7 0 -2.127405 1.985371 0.758418 6 7 0 1.553461 -1.072889 0.258507 7 7 0 -1.847144 2.694276 -0.356601 8 7 0 -3.715105 3.485914 0.629563 9 7 0 8.604790 0.948133 -1.738046 10 6 0 -1.495739 -0.219752 -0.106958 11 6 0 -0.874994 -1.587793 0.300833 12 6 0 -1.371144 0.792302 1.060027 13 6 0 -2.971510 -0.418705 -0.465823 14 6 0 -0.802834 -2.540076 -0.894111 15 6 0 0.486433 -1.413603 0.912341 16 6 0 -3.933700 -0.792076 0.472938 17 6 0 -3.419125 -0.218013 -1.772632 18 6 0 2.652039 -0.969281 1.079842 19 6 0 -5.274921 -0.960545 0.168024 20 6 0 -4.754769 -0.376501 -2.130773 21 6 0 -3.248255 2.459391 1.322231 22 6 0 2.407036 -1.242440 2.403200 23 6 0 -5.662754 -0.745293 -1.148027 24 6 0 3.938451 -0.572860 0.494680 25 6 0 -2.827829 3.582711 -0.387851 26 6 0 5.135993 -0.650170 1.222188 27 6 0 3.975488 -0.100803 -0.826425 28 6 0 6.337638 -0.258636 0.653753 29 6 0 5.171996 0.291915 -1.406216 30 6 0 6.360790 0.216254 -0.666389 31 6 0 7.597629 0.619501 -1.257407 32 1 0 -1.535690 -2.012694 1.063695 33 1 0 -0.318977 1.059877 1.182447 34 1 0 -1.749376 0.384436 1.996070 35 1 0 -0.130773 -2.138373 -1.653794 36 1 0 -1.793462 -2.675406 -1.336217 37 1 0 -0.427961 -3.516458 -0.576245 38 1 0 -0.979125 1.217302 -1.286389 39 1 0 -2.687005 0.064187 -2.521126 40 1 0 -5.989050 -1.246845 0.931401 41 1 0 -5.092942 -0.218778 -3.149152 42 1 0 -3.672742 2.036747 2.221824 43 1 0 3.089899 -1.218586 3.241062 44 1 0 -2.894401 4.325745 -1.170386 45 1 0 5.135255 -1.030858 2.238646 46 1 0 3.048558 -0.045042 -1.387199 47 1 0 7.260738 -0.322648 1.220828 48 1 0 5.194260 0.659088 -2.427330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998596 3.456613 6.051018 2.946066 0.000000 6 N 2.562269 5.329822 8.685254 3.058426 4.811615 7 N 5.874089 4.586324 6.346006 2.790428 1.350688 8 N 7.092978 4.625480 5.844544 4.736007 2.188384 9 N 9.346483 12.806270 15.673167 9.414325 11.067439 10 C 3.817434 2.889067 5.669209 1.408383 2.451620 11 C 2.840908 3.112075 6.370911 2.395155 3.813845 12 C 3.594516 2.912428 6.360877 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423249 2.826810 14 C 3.952455 4.125684 6.394059 2.824503 4.996500 15 C 1.749860 4.155257 7.831395 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325419 17 C 6.230566 3.618770 3.615596 2.750762 3.595783 18 C 2.537307 6.249435 9.941112 4.299885 5.628177 19 C 6.549093 2.338913 2.347543 4.868564 4.351304 20 C 7.389893 4.115561 2.358248 4.139528 4.563870 21 C 5.881060 3.497785 5.730320 4.168017 1.341225 22 C 1.713114 6.007157 10.138360 5.043652 5.803898 23 C 7.500755 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616398 11.075405 5.078020 6.588529 25 C 7.018642 5.110505 6.190465 3.988962 2.087109 26 C 4.704941 8.719792 12.390910 6.453340 7.740679 27 C 4.966000 8.017118 10.980120 4.775296 6.641473 28 C 6.079131 9.986808 13.477913 7.367165 8.758052 29 C 6.285007 9.377150 12.187261 5.945284 7.799659 30 C 6.760637 10.285016 13.388223 7.151846 8.786883 31 C 8.185518 11.670895 14.634949 8.375257 10.025240 32 H 2.798282 2.369319 6.085631 3.310277 4.053128 33 H 3.249194 3.881921 7.411714 2.562345 2.075271 34 H 3.285830 2.290109 6.385456 3.356103 2.058563 35 H 4.398226 4.970758 6.939420 2.527163 5.177892 36 H 4.823022 3.939044 5.460979 3.117139 5.120727 37 H 3.893252 4.648711 7.089292 3.851014 5.910969 38 H 5.148875 4.564785 6.344413 0.976553 2.467733 39 H 6.424234 4.494874 4.502041 2.330215 3.841810 40 H 6.966786 2.577772 2.610933 5.841307 5.038794 41 H 8.342804 5.199921 2.600402 4.761935 5.377897 42 H 5.774137 3.071003 5.747819 4.832161 2.128912 43 H 2.450280 6.817136 11.100254 6.077178 6.606748 44 H 7.961954 6.111755 6.626665 4.581872 3.128245 45 H 4.438191 8.708946 12.648102 6.961384 8.002184 46 H 4.890283 7.381025 10.042014 3.835297 5.959601 47 H 6.784024 10.855431 14.481049 8.411785 9.678740 48 H 7.108605 9.844151 12.288026 6.099576 8.094121 6 7 8 9 10 6 N 0.000000 7 N 5.112143 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686456 12.799442 0.000000 10 C 3.187323 2.945737 4.381781 10.297820 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560153 2.418866 3.596525 10.362083 1.549719 13 C 4.629036 3.311613 4.122966 11.725933 1.531753 14 C 3.005543 5.364508 6.864070 10.068923 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498525 4.146866 4.286433 12.850312 2.570504 17 C 5.439021 3.599681 4.424616 12.080382 2.544384 18 C 1.375573 5.977263 7.784089 6.859461 4.378853 19 C 6.829906 5.038115 4.734664 14.139397 3.860908 20 C 6.781400 4.586027 4.859898 13.430812 3.839489 21 C 6.055162 2.199263 1.323437 12.334662 3.505952 22 C 2.314530 6.419679 7.936229 7.769214 4.751678 23 C 7.359308 5.197679 4.985606 14.379800 4.327128 24 C 2.448262 6.698654 8.664223 5.391957 5.478784 25 C 6.425581 1.323645 1.353426 11.809691 4.038823 26 C 3.733887 7.902031 9.787764 4.832195 6.777297 27 C 2.826348 6.475820 8.609859 4.833400 5.519611 28 C 4.869043 8.759632 10.727529 3.509554 7.870323 29 C 4.210438 7.492754 9.660569 3.510671 6.812383 30 C 5.062384 8.579437 10.672105 2.592225 7.888480 31 C 6.457101 9.711843 11.821799 1.163351 9.204196 32 H 3.327824 4.926440 5.930684 10.929116 2.141651 33 H 2.984691 2.715736 4.210109 9.390175 2.164436 34 H 4.006452 3.298482 3.917984 11.021349 2.202749 35 H 2.762027 5.289909 7.049379 9.265186 2.817257 36 H 4.038947 5.458572 6.746766 11.018854 2.762237 37 H 3.254822 6.374601 7.828952 10.142629 3.496949 38 H 3.747756 1.949209 4.037704 9.598327 1.929526 39 H 5.196234 3.508262 4.763616 11.353379 2.707017 40 H 7.574465 5.860612 5.259367 14.997468 4.724718 41 H 7.517733 5.178748 5.468259 13.819579 4.711137 42 H 6.390435 3.226984 2.153410 12.946175 3.905683 43 H 3.358199 7.254520 8.675271 7.739522 5.764979 44 H 7.139360 2.102542 2.149113 11.998413 4.873261 45 H 4.092917 8.328615 10.065746 5.636324 7.080243 46 H 2.449517 5.703849 7.891902 5.655193 4.724423 47 H 5.836260 9.723354 11.632878 3.489455 8.857171 48 H 4.844469 7.616514 9.834243 3.491472 7.135304 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837532 4.485192 17 C 3.556425 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391990 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860310 5.826875 20 C 4.736306 4.795438 2.440053 4.672065 6.148685 21 C 4.801596 2.524179 3.399582 5.990570 5.395924 22 C 3.912919 4.496547 6.151308 4.781149 2.437350 23 C 5.072637 5.065334 2.795507 5.186959 6.519529 24 C 4.923101 5.511360 6.978101 5.317750 3.577390 25 C 5.569736 3.464775 4.004754 6.468804 6.134981 26 C 6.153048 6.667073 8.284598 6.581803 4.721996 27 C 5.197021 5.739584 6.963611 5.365351 4.113424 28 C 7.342566 7.790690 9.377596 7.654227 5.969708 29 C 6.558460 7.010380 8.228366 6.631818 5.499000 30 C 7.519752 7.943246 9.356026 7.678979 6.297372 31 C 8.893009 9.264948 10.649469 8.982354 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615291 34 H 2.743731 1.088849 2.863488 4.219225 3.066962 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009726 1.093110 2.733862 38 H 3.224698 2.416603 2.705447 3.781911 3.728798 39 H 3.738432 3.884108 2.130352 3.602703 4.903393 40 H 5.164052 5.049724 3.426894 5.648166 6.477658 41 H 5.618512 5.708874 3.426470 5.373887 7.003767 42 H 4.965369 2.862825 3.707346 6.236404 5.560432 43 H 4.949913 5.357377 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797099 7.182651 6.979105 45 H 6.339431 6.859030 8.567877 6.881337 4.849446 46 H 4.541342 5.120921 6.101621 4.615360 3.704771 47 H 8.284752 8.705077 10.370772 8.626189 6.868519 48 H 7.023332 7.435317 8.466932 6.967822 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749819 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429748 4.095835 6.828471 4.139509 4.715411 22 C 6.643318 7.240938 1.373287 8.005495 8.520459 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707176 1.467794 9.227309 9.083152 25 C 4.593765 4.088124 7.273494 5.190225 4.735635 26 C 9.101695 9.074456 2.508410 10.468750 10.447221 27 C 8.044965 7.455827 2.477827 9.343348 8.831463 28 C 10.286770 10.054025 3.777593 11.643889 11.437175 29 C 9.360553 8.614038 3.757829 10.638842 9.975592 30 C 10.406312 9.851858 4.267277 11.724798 11.227263 31 C 11.745561 11.060550 5.696124 13.047259 12.423226 32 H 2.754879 3.848761 4.315790 3.986364 4.821227 33 H 4.123028 4.469498 3.599298 5.447251 5.719866 34 H 2.911251 4.165828 4.695155 4.192874 5.161613 35 H 4.560456 3.809877 4.072295 5.582881 4.971221 36 H 3.376476 2.978593 5.339540 4.162216 3.832183 37 H 4.562154 4.610655 4.326330 5.529887 5.567509 38 H 3.982756 2.872310 4.854436 5.031123 4.184338 39 H 3.354378 1.084380 6.522302 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403966 1.084588 42 H 3.336007 4.593904 7.095294 3.970999 5.093099 43 H 7.561440 8.276815 2.219176 8.915176 9.544870 44 H 5.474737 4.613434 7.991485 5.950048 5.147274 45 H 9.242332 9.483063 2.740981 10.614339 10.832017 46 H 7.264303 6.481466 2.664158 8.516876 7.845679 47 H 11.229209 11.091944 4.655976 12.595954 12.474315 48 H 9.686954 8.682646 4.627605 10.907008 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711897 8.830622 0.000000 24 C 7.843987 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229368 7.989379 0.000000 26 C 8.942874 3.031960 11.056216 1.403336 9.161439 27 C 7.959509 3.767474 9.665118 1.403399 7.748919 28 C 9.986185 4.413396 12.144656 2.424899 9.992330 29 C 9.112793 4.950848 10.887344 2.425463 8.709971 30 C 10.065785 5.213668 12.071544 2.799733 9.789859 31 C 11.299245 6.618846 13.330881 4.228607 10.873220 32 H 4.795755 4.234697 4.850843 5.688860 5.923274 33 H 3.249438 3.771213 6.102926 4.611350 3.889070 34 H 2.646911 4.481991 5.145499 5.960031 4.132204 35 H 6.301972 4.868508 5.727066 4.860592 6.450389 36 H 5.962374 5.803518 4.328068 6.373987 6.413528 37 H 6.875248 4.699517 5.950576 5.373751 7.496203 38 H 3.673776 5.579380 5.080089 5.528060 3.133725 39 H 4.563265 7.204548 3.375758 7.307365 4.117123 40 H 4.626109 8.524111 2.163803 9.959933 5.921010 41 H 5.528898 9.387554 2.146254 9.745201 5.216017 42 H 1.080780 6.910114 4.801644 8.229420 3.148696 43 H 7.575066 1.081149 9.802910 2.946118 8.440436 44 H 3.133947 8.478233 5.777517 8.570686 1.081153 45 H 9.127152 2.741354 11.320252 2.164143 9.570486 46 H 7.298154 4.026467 8.742684 2.147550 6.977909 47 H 10.871474 5.079610 13.145598 3.409909 10.937040 48 H 9.411501 5.892236 11.021963 3.410702 8.778437 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811237 6.131963 8.076761 7.510308 8.385451 33 H 5.716864 4.881104 6.806505 6.118964 6.982061 34 H 7.005541 6.401251 8.222843 7.712944 8.537668 35 H 6.182624 4.658069 7.120290 5.838403 6.975645 36 H 7.659267 6.337922 8.712953 7.571492 8.677684 37 H 6.512108 5.578499 7.609180 6.822907 7.747799 38 H 6.868412 5.147540 7.712170 6.221494 7.433765 39 H 8.701839 6.876630 9.572264 7.940956 9.237195 40 H 11.144827 10.183093 12.369353 11.506571 12.538427 41 H 11.132197 9.361912 12.046652 10.424374 11.727802 42 H 9.263510 8.506255 10.389194 9.717845 10.598478 43 H 2.930093 4.310238 4.261863 5.311678 5.293927 44 H 9.745326 8.179732 10.467788 9.021871 10.139058 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295750 3.306840 0.000000 34 H 9.899843 2.580934 1.778833 0.000000 35 H 8.215302 3.061753 4.278841 4.722917 0.000000 36 H 9.952649 2.503040 4.740265 4.524236 1.775893 37 H 9.054293 2.485512 4.903847 4.855915 1.774415 38 H 8.597612 4.033055 2.560415 3.472965 3.480696 39 H 10.376852 4.299989 4.507261 4.624583 3.483942 40 H 13.887836 4.520669 6.126477 4.665772 6.465096 41 H 12.858149 5.798298 6.571791 6.165761 5.526668 42 H 11.880022 4.722948 3.644492 2.545670 6.708024 43 H 6.628304 5.173742 4.587998 5.247691 5.931134 44 H 11.127737 6.856604 4.778548 5.183767 7.046711 45 H 4.583596 6.844415 5.935939 7.032784 6.641440 46 H 4.599186 5.558225 4.377695 5.886521 3.815921 47 H 2.672600 8.958688 7.704864 9.071004 8.136015 48 H 2.673288 8.038526 6.602037 8.237474 6.064662 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115734 4.659062 2.402312 0.000000 40 H 4.978537 6.192726 6.007492 4.954014 0.000000 41 H 4.495366 6.265508 4.738744 2.502602 4.302423 42 H 6.196429 7.013978 4.498291 5.230511 4.220480 43 H 6.849892 5.676917 6.556547 8.259596 9.368172 44 H 7.089123 8.242358 3.652965 4.475308 6.711789 45 H 7.968143 6.712018 7.407141 9.221838 11.202933 46 H 5.510587 4.979413 4.222074 5.847598 9.407369 47 H 9.698066 8.517392 8.749453 10.635292 13.285134 48 H 7.819056 7.243691 6.302701 7.904242 11.831318 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430404 7.574256 0.000000 44 H 5.422341 4.165623 9.274283 0.000000 45 H 11.588954 9.326913 2.285511 10.236702 0.000000 46 H 8.331787 7.907893 4.774904 7.380349 4.298010 47 H 13.104232 11.229859 4.720163 11.421572 2.460729 48 H 10.349792 10.106251 6.331244 8.969433 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572483676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029516932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2978. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000942 -0.000001476 -0.000001014 2 9 0.000000607 -0.000000835 0.000000800 3 9 -0.000000360 0.000000939 0.000001997 4 8 -0.000000484 0.000000548 0.000000630 5 7 0.000000535 -0.000000463 0.000002032 6 7 0.000000072 -0.000000246 -0.000001159 7 7 0.000000160 0.000000606 0.000002386 8 7 0.000000821 -0.000000006 0.000003626 9 7 -0.000000525 0.000000711 -0.000002464 10 6 0.000000004 0.000000131 0.000000143 11 6 -0.000000017 -0.000000263 -0.000000430 12 6 0.000000280 -0.000000600 0.000000976 13 6 -0.000000179 0.000000242 0.000000978 14 6 -0.000000331 0.000000557 -0.000001047 15 6 0.000000319 -0.000000426 -0.000000951 16 6 0.000000116 -0.000000124 0.000000692 17 6 -0.000000524 0.000000966 0.000001191 18 6 0.000000330 -0.000000652 -0.000001439 19 6 0.000000280 0.000000016 0.000001527 20 6 -0.000000583 0.000001264 0.000001398 21 6 -0.000000020 -0.000000611 0.000002014 22 6 0.000000782 -0.000001264 -0.000001469 23 6 -0.000000792 0.000000640 0.000001566 24 6 0.000000140 -0.000000363 -0.000001597 25 6 -0.000000596 -0.000000103 0.000002316 26 6 0.000000401 -0.000000777 -0.000002024 27 6 -0.000000227 0.000000305 -0.000001477 28 6 0.000000326 -0.000000461 -0.000002347 29 6 -0.000000498 0.000000602 -0.000001659 30 6 -0.000000214 0.000000184 -0.000002031 31 6 -0.000000467 0.000000412 -0.000002250 32 1 0.000000357 -0.000000535 -0.000000541 33 1 0.000000506 -0.000000663 0.000000676 34 1 0.000000771 -0.000000934 0.000000867 35 1 -0.000000620 0.000000832 -0.000001047 36 1 -0.000000501 0.000000735 -0.000000736 37 1 -0.000000271 0.000000296 -0.000001642 38 1 -0.000000472 0.000000647 0.000000911 39 1 -0.000000864 0.000001392 0.000000942 40 1 0.000000251 -0.000000355 0.000001403 41 1 -0.000001097 0.000001748 0.000001642 42 1 0.000000938 -0.000001130 0.000002310 43 1 0.000001067 -0.000001799 -0.000001629 44 1 -0.000000249 0.000000660 0.000003319 45 1 0.000000771 -0.000001257 -0.000002292 46 1 -0.000000485 0.000000613 -0.000001028 47 1 0.000000404 -0.000000805 -0.000002655 48 1 -0.000000803 0.000001103 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001119 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 0.000000072 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -3.46D-11 DEPred=-2.60D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-9.81941280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Quartic linear search produced a step of -0.20121. Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.422492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645133 2.625607 2 9 0 -3.560381 -0.997022 1.758469 3 9 0 -6.956541 -0.901356 -1.468934 4 8 0 -0.770053 0.266318 -1.211791 5 7 0 -2.127410 1.985370 0.758425 6 7 0 1.553463 -1.072891 0.258506 7 7 0 -1.847150 2.694280 -0.356591 8 7 0 -3.715114 3.485909 0.629573 9 7 0 8.604795 0.948115 -1.738052 10 6 0 -1.495739 -0.219749 -0.106956 11 6 0 -0.874993 -1.587791 0.300833 12 6 0 -1.371148 0.792302 1.060032 13 6 0 -2.971509 -0.418704 -0.465823 14 6 0 -0.802831 -2.540072 -0.894112 15 6 0 0.486434 -1.413600 0.912341 16 6 0 -3.933701 -0.792077 0.472934 17 6 0 -3.419121 -0.218011 -1.772633 18 6 0 2.652040 -0.969276 1.079842 19 6 0 -5.274921 -0.960548 0.168017 20 6 0 -4.754764 -0.376499 -2.130778 21 6 0 -3.248264 2.459385 1.322237 22 6 0 2.407035 -1.242424 2.403202 23 6 0 -5.662751 -0.745294 -1.148034 24 6 0 3.938453 -0.572859 0.494679 25 6 0 -2.827839 3.582711 -0.387842 26 6 0 5.135994 -0.650165 1.222188 27 6 0 3.975491 -0.100811 -0.826430 28 6 0 6.337640 -0.258635 0.653752 29 6 0 5.172000 0.291902 -1.406222 30 6 0 6.360793 0.216245 -0.666393 31 6 0 7.597634 0.619487 -1.257413 32 1 0 -1.535688 -2.012694 1.063695 33 1 0 -0.318980 1.059879 1.182453 34 1 0 -1.749379 0.384434 1.996074 35 1 0 -0.130771 -2.138367 -1.653794 36 1 0 -1.793460 -2.675402 -1.336218 37 1 0 -0.427957 -3.516454 -0.576248 38 1 0 -0.979129 1.217307 -1.286385 39 1 0 -2.687000 0.064192 -2.521125 40 1 0 -5.989051 -1.246849 0.931393 41 1 0 -5.092935 -0.218775 -3.149157 42 1 0 -3.672750 2.036737 2.221829 43 1 0 3.089896 -1.218564 3.241064 44 1 0 -2.894412 4.325746 -1.170374 45 1 0 5.135255 -1.030846 2.238649 46 1 0 3.048562 -0.045053 -1.387204 47 1 0 7.260739 -0.322644 1.220828 48 1 0 5.194265 0.659068 -2.427338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550900 4.266662 6.300970 0.000000 5 N 4.998586 3.456610 6.051018 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058427 4.811622 7 N 5.874079 4.586321 6.346005 2.790430 1.350688 8 N 7.092967 4.625475 5.844542 4.736008 2.188384 9 N 9.346483 12.806277 15.673167 9.414328 11.067454 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395154 3.813846 12 C 3.594506 2.912428 6.360878 2.408143 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826811 14 C 3.952459 4.125684 6.394056 2.824504 4.996500 15 C 1.749860 4.155260 7.831395 2.985435 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230562 3.618770 3.615596 2.750761 3.595784 18 C 2.537307 6.249438 9.941112 4.299883 5.628178 19 C 6.549093 2.338913 2.347543 4.868563 4.351303 20 C 7.389891 4.115561 2.358248 4.139527 4.563870 21 C 5.881050 3.497780 5.730317 4.168017 1.341226 22 C 1.713114 6.007159 10.138359 5.043646 5.803891 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616403 11.075404 5.078020 6.588535 25 C 7.018632 5.110500 6.190460 3.988964 2.087109 26 C 4.704941 8.719796 12.390910 6.453339 7.740683 27 C 4.966000 8.017123 10.980119 4.775298 6.641485 28 C 6.079131 9.986813 13.477913 7.367165 8.758059 29 C 6.285007 9.377156 12.187260 5.945288 7.799674 30 C 6.760637 10.285022 13.388222 7.151848 8.786894 31 C 8.185518 11.670901 14.634948 8.375260 10.025254 32 H 2.798283 2.369321 6.085633 3.310276 4.053128 33 H 3.249183 3.881921 7.411714 2.562344 2.075272 34 H 3.285821 2.290110 6.385458 3.356103 2.058563 35 H 4.398229 4.970758 6.939417 2.527165 5.177894 36 H 4.823025 3.939043 5.460976 3.117140 5.120727 37 H 3.893260 4.648711 7.089290 3.851014 5.910969 38 H 5.148869 4.564783 6.344408 0.976553 2.467736 39 H 6.424229 4.494874 4.502041 2.330214 3.841811 40 H 6.966788 2.577772 2.610933 5.841306 5.038793 41 H 8.342801 5.199921 2.600403 4.761934 5.377898 42 H 5.774126 3.070997 5.747818 4.832161 2.128911 43 H 2.450279 6.817137 11.100253 6.077170 6.606738 44 H 7.961945 6.111750 6.626660 4.581874 3.128245 45 H 4.438191 8.708950 12.648101 6.961381 8.002183 46 H 4.890282 7.381031 10.042012 3.835301 5.959617 47 H 6.784024 10.855435 14.481049 8.411785 9.678744 48 H 7.108606 9.844158 12.288025 6.099582 8.094140 6 7 8 9 10 6 N 0.000000 7 N 5.112151 0.000000 8 N 6.976980 2.255768 0.000000 9 N 7.602105 10.686472 12.799462 0.000000 10 C 3.187326 2.945738 4.381781 10.297824 0.000000 11 C 2.482803 4.439980 5.823813 10.022687 1.556649 12 C 3.560159 2.418867 3.596525 10.362094 1.549720 13 C 4.629037 3.311613 4.122966 11.725936 1.531752 14 C 3.005540 5.364510 6.864070 10.068919 2.546298 15 C 1.296971 4.891879 6.460508 8.860591 2.528489 16 C 5.498527 4.146865 4.286430 12.850316 2.570504 17 C 5.439020 3.599682 4.424616 12.080381 2.544383 18 C 1.375573 5.977264 7.784091 6.859461 4.378853 19 C 6.829907 5.038114 4.734661 14.139399 3.860907 20 C 6.781399 4.586027 4.859898 13.430810 3.839489 21 C 6.055169 2.199263 1.323437 12.334679 3.505951 22 C 2.314530 6.419672 7.936222 7.769214 4.751673 23 C 7.359308 5.197679 4.985605 14.379800 4.327127 24 C 2.448262 6.698661 8.664231 5.391957 5.478786 25 C 6.425589 1.323645 1.353426 11.809711 4.038823 26 C 3.733887 7.902035 9.787769 4.832195 6.777298 27 C 2.826349 6.475834 8.609874 4.833400 5.519615 28 C 4.869043 8.759639 10.727538 3.509554 7.870325 29 C 4.210438 7.492770 9.660587 3.510671 6.812387 30 C 5.062385 8.579450 10.672120 2.592225 7.888483 31 C 6.457101 9.711858 11.821817 1.163351 9.204200 32 H 3.327824 4.926441 5.930683 10.929116 2.141651 33 H 2.984699 2.715736 4.210110 9.390187 2.164436 34 H 4.006458 3.298482 3.917983 11.021359 2.202750 35 H 2.762024 5.289912 7.049381 9.265182 2.817258 36 H 4.038945 5.458574 6.746766 11.018850 2.762237 37 H 3.254818 6.374603 7.828952 10.142622 3.496949 38 H 3.747761 1.949212 4.037706 9.598337 1.929526 39 H 5.196232 3.508264 4.763618 11.353377 2.707016 40 H 7.574468 5.860610 5.259362 14.997472 4.724718 41 H 7.517731 5.178748 5.468260 13.819575 4.711136 42 H 6.390440 3.226984 2.153410 12.946191 3.905681 43 H 3.358199 7.254508 8.675259 7.739522 5.764974 44 H 7.139368 2.102542 2.149113 11.998434 4.873261 45 H 4.092917 8.328614 10.065746 5.636324 7.080242 46 H 2.449517 5.703867 7.891920 5.655193 4.724428 47 H 5.836260 9.723359 11.632885 3.489454 8.857172 48 H 4.844469 7.616535 9.834266 3.491472 7.135310 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395165 3.837531 4.485193 17 C 3.556424 3.638533 1.395847 3.606763 4.887933 18 C 3.664611 4.391991 5.858030 4.277853 2.217054 19 C 4.446396 4.371226 2.449705 4.860308 5.826876 20 C 4.736305 4.795438 2.440053 4.672062 6.148684 21 C 4.801595 2.524179 3.399581 5.990569 5.395924 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186957 6.519529 24 C 4.923101 5.511365 6.978101 5.317748 3.577390 25 C 5.569737 3.464775 4.004752 6.468805 6.134982 26 C 6.153048 6.667076 8.284598 6.581802 4.721996 27 C 5.197021 5.739594 6.963613 5.365347 4.113425 28 C 7.342566 7.790695 9.377596 7.654225 5.969709 29 C 6.558460 7.010391 8.228368 6.631813 5.499000 30 C 7.519752 7.943255 9.356027 7.678975 6.297372 31 C 8.893009 9.264958 10.649471 8.982350 7.707817 32 H 1.094997 2.809821 2.634732 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184003 2.615292 34 H 2.743732 1.088849 2.863489 4.219225 3.066963 35 H 2.162769 4.182369 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416605 2.705445 3.781911 3.728799 39 H 3.738431 3.884108 2.130352 3.602701 4.903391 40 H 5.164053 5.049725 3.426894 5.648165 6.477660 41 H 5.618511 5.708874 3.426470 5.373885 7.003765 42 H 4.965367 2.862824 3.707345 6.236401 5.560431 43 H 4.949912 5.357368 7.149925 5.830900 3.498429 44 H 6.419691 4.447502 4.797097 7.182652 6.979106 45 H 6.339432 6.859029 8.567876 6.881339 4.849446 46 H 4.541342 5.120933 6.101623 4.615353 3.704771 47 H 8.284752 8.705080 10.370772 8.626188 6.868519 48 H 7.023332 7.435331 8.466936 6.967815 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616020 6.749816 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429745 4.095835 6.828474 4.139505 4.715411 22 C 6.643318 7.240934 1.373287 8.005495 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707173 1.467794 9.227311 9.083150 25 C 4.593761 4.088123 7.273496 5.190220 4.735632 26 C 9.101697 9.074454 2.508410 10.468751 10.447219 27 C 8.044968 7.455826 2.477827 9.343350 8.831461 28 C 10.286773 10.054023 3.777593 11.643890 11.437173 29 C 9.360557 8.614037 3.757829 10.638844 9.975590 30 C 10.406315 9.851856 4.267277 11.724799 11.227261 31 C 11.745565 11.060549 5.696124 13.047261 12.423224 32 H 2.754881 3.848762 4.315791 3.986366 4.821228 33 H 4.123028 4.469498 3.599300 5.447251 5.719865 34 H 2.911253 4.165830 4.695157 4.192877 5.161615 35 H 4.560454 3.809874 4.072294 5.582878 4.971218 36 H 3.376474 2.978591 5.339539 4.162213 3.832180 37 H 4.562154 4.610654 4.326330 5.529886 5.567507 38 H 3.982753 2.872305 4.854437 5.031120 4.184333 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.336004 4.593903 7.095295 3.970996 5.093098 43 H 7.561439 8.276810 2.219176 8.915176 9.544866 44 H 5.474733 4.613433 7.991487 5.950044 5.147271 45 H 9.242333 9.483061 2.740982 10.614340 10.832015 46 H 7.264306 6.481465 2.664157 8.516877 7.845677 47 H 11.229211 11.091942 4.655976 12.595955 12.474313 48 H 9.686959 8.682646 4.627605 10.907011 10.007174 21 22 23 24 25 21 C 0.000000 22 C 6.845019 0.000000 23 C 4.711895 8.830621 0.000000 24 C 7.843995 2.536931 9.742246 0.000000 25 C 2.088776 7.646944 5.229364 7.989387 0.000000 26 C 8.942879 3.031960 11.056216 1.403336 9.161444 27 C 7.959523 3.767473 9.665118 1.403399 7.748935 28 C 9.986193 4.413397 12.144655 2.424899 9.992339 29 C 9.112810 4.950848 10.887344 2.425463 8.709990 30 C 10.065799 5.213668 12.071543 2.799733 9.789874 31 C 11.299261 6.618846 13.330881 4.228607 10.873239 32 H 4.795754 4.234697 4.850845 5.688860 5.923273 33 H 3.249439 3.771205 6.102926 4.611356 3.889071 34 H 2.646911 4.481986 5.145501 5.960036 4.132204 35 H 6.301972 4.868510 5.727063 4.860590 6.450391 36 H 5.962372 5.803520 4.328065 6.373986 6.413527 37 H 6.875247 4.699523 5.950574 5.373749 7.496203 38 H 3.673777 5.579375 5.080085 5.528064 3.133727 39 H 4.563266 7.204543 3.375758 7.307362 4.117123 40 H 4.626105 8.524113 2.163803 9.959936 5.921005 41 H 5.528898 9.387550 2.146254 9.745198 5.216015 42 H 1.080780 6.910107 4.801643 8.229426 3.148696 43 H 7.575056 1.081149 9.802908 2.946119 8.440425 44 H 3.133947 8.478226 5.777513 8.570693 1.081153 45 H 9.127152 2.741355 11.320252 2.164144 9.570487 46 H 7.298170 4.026466 8.742683 2.147550 6.977928 47 H 10.871481 5.079610 13.145598 3.409909 10.937047 48 H 9.411522 5.892236 11.021963 3.410703 8.778462 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811237 6.131963 8.076761 7.510308 8.385451 33 H 5.716868 4.881116 6.806511 6.118978 6.982072 34 H 7.005544 6.401260 8.222848 7.712954 8.537676 35 H 6.182624 4.658064 7.120288 5.838397 6.975641 36 H 7.659266 6.337918 8.712951 7.571487 8.677680 37 H 6.512107 5.578492 7.609178 6.822899 7.747793 38 H 6.868414 5.147548 7.712174 6.221504 7.433772 39 H 8.701835 6.876628 9.572261 7.940953 9.237192 40 H 11.144830 10.183097 12.369356 11.506575 12.538430 41 H 11.132194 9.361908 12.046648 10.424370 11.727798 42 H 9.263514 8.506267 10.389201 9.717860 10.598491 43 H 2.930094 4.310239 4.261864 5.311679 5.293927 44 H 9.745331 8.179748 10.467797 9.021891 10.139074 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295762 3.306839 0.000000 34 H 9.899852 2.580934 1.778833 0.000000 35 H 8.215298 3.061753 4.278843 4.722918 0.000000 36 H 9.952645 2.503040 4.740265 4.524236 1.775893 37 H 9.054287 2.485512 4.903848 4.855916 1.774415 38 H 8.597620 4.033056 2.560418 3.472967 3.480696 39 H 10.376850 4.299989 4.507260 4.624584 3.483940 40 H 13.887840 4.520671 6.126478 4.665775 6.465094 41 H 12.858145 5.798299 6.571791 6.165763 5.526664 42 H 11.880036 4.722944 3.644492 2.545668 6.708022 43 H 6.628304 5.173743 4.587987 5.247684 5.931136 44 H 11.127756 6.856604 4.778549 5.183767 7.046713 45 H 4.583596 6.844416 5.935938 7.032783 6.641442 46 H 4.599186 5.558225 4.377711 5.886533 3.815913 47 H 2.672599 8.958688 7.704868 9.071008 8.136014 48 H 2.673288 8.038526 6.602054 8.237487 6.064654 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818358 0.000000 39 H 3.115734 4.659061 2.402307 0.000000 40 H 4.978535 6.192725 6.007489 4.954014 0.000000 41 H 4.495364 6.265506 4.738739 2.502602 4.302423 42 H 6.196425 7.013975 4.498291 5.230511 4.220476 43 H 6.849895 5.676924 6.556541 8.259589 9.368174 44 H 7.089124 8.242359 3.652967 4.475309 6.711784 45 H 7.968144 6.712021 7.407141 9.221834 11.202936 46 H 5.510581 4.979403 4.222085 5.847596 9.407372 47 H 9.698065 8.517391 8.749456 10.635288 13.285137 48 H 7.819049 7.243680 6.302714 7.904240 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430399 7.574246 0.000000 44 H 5.422338 4.165623 9.274271 0.000000 45 H 11.588950 9.326913 2.285512 10.236702 0.000000 46 H 8.331784 7.907907 4.774904 7.380368 4.298009 47 H 13.104228 11.229864 4.720164 11.421579 2.460729 48 H 10.349788 10.106270 6.331244 8.969459 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865559 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572780310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029813389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2379 138. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3360 2803. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000862 -0.000001371 -0.000001087 2 9 0.000000609 -0.000000859 0.000000753 3 9 -0.000000466 0.000000915 0.000001973 4 8 -0.000000316 0.000000678 0.000000465 5 7 0.000000528 -0.000000359 0.000001784 6 7 0.000000102 -0.000000136 -0.000001041 7 7 -0.000000077 0.000000264 0.000002081 8 7 0.000000354 -0.000000209 0.000003085 9 7 -0.000000573 0.000000698 -0.000002451 10 6 -0.000000016 0.000000094 0.000000414 11 6 0.000000103 -0.000000195 -0.000000498 12 6 0.000000325 -0.000000566 0.000000919 13 6 -0.000000133 0.000000306 0.000000865 14 6 -0.000000374 0.000000499 -0.000001007 15 6 0.000000262 -0.000000478 -0.000000870 16 6 0.000000089 -0.000000180 0.000001026 17 6 -0.000000675 0.000000973 0.000000980 18 6 0.000000394 -0.000000602 -0.000001382 19 6 0.000000024 0.000000022 0.000001311 20 6 -0.000000769 0.000001202 0.000001506 21 6 0.000000397 -0.000000631 0.000002401 22 6 0.000000853 -0.000001392 -0.000001544 23 6 -0.000000405 0.000000730 0.000001563 24 6 0.000000131 -0.000000394 -0.000001641 25 6 -0.000000057 0.000000197 0.000002856 26 6 0.000000360 -0.000000704 -0.000002075 27 6 -0.000000261 0.000000224 -0.000001401 28 6 0.000000238 -0.000000548 -0.000002247 29 6 -0.000000567 0.000000613 -0.000001634 30 6 -0.000000248 0.000000175 -0.000002032 31 6 -0.000000300 0.000000485 -0.000002330 32 1 0.000000317 -0.000000549 -0.000000496 33 1 0.000000430 -0.000000604 0.000000647 34 1 0.000000743 -0.000001025 0.000000865 35 1 -0.000000598 0.000000863 -0.000001062 36 1 -0.000000528 0.000000724 -0.000000757 37 1 -0.000000274 0.000000303 -0.000001659 38 1 -0.000000410 0.000000671 0.000001002 39 1 -0.000000874 0.000001347 0.000000984 40 1 0.000000303 -0.000000355 0.000001445 41 1 -0.000001072 0.000001745 0.000001686 42 1 0.000000822 -0.000001108 0.000002413 43 1 0.000001098 -0.000001802 -0.000001677 44 1 -0.000000293 0.000000655 0.000003291 45 1 0.000000768 -0.000001290 -0.000002284 46 1 -0.000000460 0.000000656 -0.000001049 47 1 0.000000440 -0.000000823 -0.000002649 48 1 -0.000000806 0.000001143 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001111 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 0.000000029 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -2.27D-12 DEPred=-9.42D-12 R= 2.41D-01 Trust test= 2.41D-01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.07255692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 -0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 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0.02390 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00671 D108 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.733121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645144 2.625602 2 9 0 -3.560380 -0.997019 1.758470 3 9 0 -6.956542 -0.901354 -1.468932 4 8 0 -0.770053 0.266324 -1.211790 5 7 0 -2.127409 1.985371 0.758431 6 7 0 1.553463 -1.072889 0.258504 7 7 0 -1.847149 2.694284 -0.356583 8 7 0 -3.715120 3.485903 0.629577 9 7 0 8.604796 0.948114 -1.738051 10 6 0 -1.495739 -0.219746 -0.106956 11 6 0 -0.874993 -1.587789 0.300829 12 6 0 -1.371146 0.792302 1.060034 13 6 0 -2.971509 -0.418700 -0.465823 14 6 0 -0.802831 -2.540066 -0.894119 15 6 0 0.486434 -1.413601 0.912338 16 6 0 -3.933700 -0.792074 0.472935 17 6 0 -3.419122 -0.218008 -1.772633 18 6 0 2.652041 -0.969279 1.079841 19 6 0 -5.274920 -0.960545 0.168019 20 6 0 -4.754765 -0.376496 -2.130777 21 6 0 -3.248267 2.459379 1.322240 22 6 0 2.407036 -1.242436 2.403199 23 6 0 -5.662752 -0.745291 -1.148032 24 6 0 3.938454 -0.572861 0.494679 25 6 0 -2.827842 3.582709 -0.387836 26 6 0 5.135991 -0.650142 1.222197 27 6 0 3.975496 -0.100837 -0.826438 28 6 0 6.337637 -0.258612 0.653761 29 6 0 5.172004 0.291876 -1.406230 30 6 0 6.360794 0.216244 -0.666393 31 6 0 7.597635 0.619486 -1.257412 32 1 0 -1.535689 -2.012695 1.063689 33 1 0 -0.318978 1.059880 1.182452 34 1 0 -1.749374 0.384432 1.996077 35 1 0 -0.130770 -2.138359 -1.653800 36 1 0 -1.793459 -2.675394 -1.336226 37 1 0 -0.427958 -3.516449 -0.576258 38 1 0 -0.979128 1.217313 -1.286381 39 1 0 -2.687001 0.064195 -2.521125 40 1 0 -5.989051 -1.246847 0.931395 41 1 0 -5.092936 -0.218772 -3.149155 42 1 0 -3.672753 2.036728 2.221830 43 1 0 3.089897 -1.218583 3.241061 44 1 0 -2.894416 4.325746 -1.170367 45 1 0 5.135249 -1.030801 2.238665 46 1 0 3.048569 -0.045097 -1.387219 47 1 0 7.260733 -0.322602 1.220844 48 1 0 5.194273 0.659023 -2.427353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550902 4.266662 6.300971 0.000000 5 N 4.998590 3.456607 6.051020 2.946066 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811621 7 N 5.874083 4.586319 6.346008 2.790430 1.350688 8 N 7.092972 4.625465 5.844534 4.736004 2.188384 9 N 9.346484 12.806276 15.673168 9.414329 11.067455 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370909 2.395154 3.813846 12 C 3.594510 2.912427 6.360879 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423249 2.826811 14 C 3.952457 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230563 3.618770 3.615596 2.750762 3.595787 18 C 2.537307 6.249438 9.941112 4.299885 5.628179 19 C 6.549093 2.338913 2.347543 4.868564 4.351302 20 C 7.389890 4.115561 2.358248 4.139528 4.563873 21 C 5.881054 3.497770 5.730311 4.168014 1.341226 22 C 1.713114 6.007159 10.138358 5.043649 5.803894 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616402 11.075405 5.078021 6.588536 25 C 7.018636 5.110494 6.190456 3.988961 2.087109 26 C 4.704941 8.719792 12.390909 6.453337 7.740671 27 C 4.966001 8.017127 10.980122 4.775305 6.641500 28 C 6.079131 9.986809 13.477912 7.367163 8.758049 29 C 6.285008 9.377159 12.187262 5.945293 7.799687 30 C 6.760637 10.285021 13.388223 7.151849 8.786896 31 C 8.185519 11.670901 14.634949 8.375261 10.025255 32 H 2.798283 2.369323 6.085630 3.310276 4.053128 33 H 3.249190 3.881921 7.411715 2.562342 2.075271 34 H 3.285822 2.290110 6.385462 3.356103 2.058564 35 H 4.398228 4.970761 6.939417 2.527164 5.177893 36 H 4.823024 3.939048 5.460975 3.117138 5.120726 37 H 3.893258 4.648715 7.089287 3.851013 5.910969 38 H 5.148872 4.564783 6.344410 0.976553 2.467735 39 H 6.424230 4.494874 4.502040 2.330216 3.841815 40 H 6.966787 2.577772 2.610933 5.841307 5.038792 41 H 8.342801 5.199921 2.600402 4.761935 5.377902 42 H 5.774130 3.070985 5.747809 4.832157 2.128911 43 H 2.450279 6.817137 11.100252 6.077174 6.606744 44 H 7.961949 6.111744 6.626656 4.581871 3.128245 45 H 4.438191 8.708943 12.648100 6.961377 8.002162 46 H 4.890284 7.381038 10.042016 3.835314 5.959645 47 H 6.784024 10.855430 14.481047 8.411781 9.678728 48 H 7.108607 9.844163 12.288028 6.099589 8.094161 6 7 8 9 10 6 N 0.000000 7 N 5.112151 0.000000 8 N 6.976980 2.255768 0.000000 9 N 7.602105 10.686474 12.799467 0.000000 10 C 3.187326 2.945738 4.381777 10.297824 0.000000 11 C 2.482803 4.439980 5.823809 10.022686 1.556649 12 C 3.560158 2.418867 3.596525 10.362093 1.549720 13 C 4.629037 3.311614 4.122958 11.725937 1.531752 14 C 3.005540 5.364510 6.864064 10.068917 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146865 4.286421 12.850316 2.570504 17 C 5.439020 3.599686 4.424611 12.080383 2.544383 18 C 1.375573 5.977266 7.784094 6.859462 4.378854 19 C 6.829907 5.038114 4.734650 14.139400 3.860908 20 C 6.781399 4.586032 4.859891 13.430812 3.839489 21 C 6.055168 2.199263 1.323437 12.334683 3.505948 22 C 2.314530 6.419676 7.936228 7.769215 4.751675 23 C 7.359308 5.197682 4.985596 14.379801 4.327128 24 C 2.448262 6.698662 8.664234 5.391957 5.478786 25 C 6.425588 1.323645 1.353426 11.809716 4.038819 26 C 3.733889 7.902023 9.787759 4.832195 6.777295 27 C 2.826346 6.475852 8.609893 4.833400 5.519620 28 C 4.869044 8.759629 10.727529 3.509554 7.870322 29 C 4.210436 7.492785 9.660605 3.510671 6.812391 30 C 5.062384 8.579452 10.672125 2.592225 7.888483 31 C 6.457101 9.711859 11.821822 1.163351 9.204200 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984698 2.715734 4.210111 9.390186 2.164436 34 H 4.006454 3.298482 3.917985 11.021356 2.202750 35 H 2.762024 5.289911 7.049375 9.265179 2.817258 36 H 4.038945 5.458573 6.746758 11.018847 2.762236 37 H 3.254818 6.374603 7.828947 10.142620 3.496949 38 H 3.747761 1.949212 4.037703 9.598338 1.929526 39 H 5.196233 3.508270 4.763615 11.353379 2.707017 40 H 7.574467 5.860610 5.259351 14.997472 4.724718 41 H 7.517731 5.178754 5.468255 13.819577 4.711137 42 H 6.390438 3.226984 2.153410 12.946195 3.905677 43 H 3.358199 7.254515 8.675269 7.739525 5.764976 44 H 7.139367 2.102542 2.149113 11.998440 4.873258 45 H 4.092921 8.328592 10.065725 5.636323 7.080236 46 H 2.449511 5.703900 7.891953 5.655193 4.724438 47 H 5.836262 9.723342 11.632869 3.489454 8.857168 48 H 4.844466 7.616561 9.834294 3.491472 7.135316 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837533 4.485193 17 C 3.556423 3.638535 1.395847 3.606760 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860309 5.826875 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399574 5.990564 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065337 2.795507 5.186957 6.519528 24 C 4.923101 5.511365 6.978102 5.317747 3.577390 25 C 5.569734 3.464775 4.004748 6.468800 6.134981 26 C 6.153050 6.667066 8.284596 6.581809 4.721998 27 C 5.197018 5.739604 6.963617 5.365336 4.113423 28 C 7.342567 7.790687 9.377595 7.654230 5.969710 29 C 6.558458 7.010399 8.228371 6.631803 5.498998 30 C 7.519752 7.943254 9.356028 7.678973 6.297372 31 C 8.893008 9.264958 10.649471 8.982348 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743732 1.088849 2.863492 4.219226 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169427 4.236193 2.690366 1.093214 3.441813 37 H 2.165375 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781910 3.728800 39 H 3.738429 3.884111 2.130352 3.602696 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965363 2.862824 3.707337 6.236396 5.560430 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797093 7.182647 6.979106 45 H 6.339436 6.859012 8.567873 6.881353 4.849450 46 H 4.541337 5.120954 6.101630 4.615333 3.704768 47 H 8.284754 8.705067 10.370769 8.626197 6.868521 48 H 7.023328 7.435345 8.466941 6.967800 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095831 6.828476 4.139497 4.715406 22 C 6.643318 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707175 1.467794 9.227311 9.083151 25 C 4.593755 4.088120 7.273499 5.190215 4.735630 26 C 9.101694 9.074453 2.508410 10.468749 10.447218 27 C 8.044972 7.455830 2.477827 9.343353 8.831464 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360559 8.614040 3.757829 10.638847 9.975593 30 C 10.406315 9.851858 4.267277 11.724800 11.227263 31 C 11.745565 11.060551 5.696124 13.047261 12.423226 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123029 4.469499 3.599301 5.447252 5.719866 34 H 2.911256 4.165833 4.695154 4.192879 5.161619 35 H 4.560456 3.809873 4.072294 5.582880 4.971217 36 H 3.376476 2.978587 5.339539 4.162215 3.832176 37 H 4.562155 4.610650 4.326330 5.529886 5.567503 38 H 3.982754 2.872309 4.854439 5.031121 4.184336 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403966 1.084588 42 H 3.335993 4.593898 7.095297 3.970985 5.093092 43 H 7.561439 8.276812 2.219177 8.915175 9.544867 44 H 5.474727 4.613430 7.991490 5.950038 5.147268 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264313 6.481472 2.664157 8.516883 7.845683 47 H 11.229208 11.091940 4.655976 12.595952 12.474312 48 H 9.686963 8.682651 4.627605 10.907015 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711889 8.830621 0.000000 24 C 7.843997 2.536931 9.742247 0.000000 25 C 2.088776 7.646950 5.229360 7.989390 0.000000 26 C 8.942869 3.031959 11.056215 1.403336 9.161434 27 C 7.959540 3.767476 9.665121 1.403399 7.748955 28 C 9.986185 4.413396 12.144655 2.424900 9.992331 29 C 9.112825 4.950850 10.887347 2.425464 8.710009 30 C 10.065802 5.213669 12.071545 2.799734 9.789879 31 C 11.299265 6.618848 13.330883 4.228607 10.873243 32 H 4.795750 4.234697 4.850842 5.688860 5.923270 33 H 3.249442 3.771211 6.102927 4.611356 3.889071 34 H 2.646912 4.481985 5.145505 5.960032 4.132204 35 H 6.301968 4.868509 5.727064 4.860589 6.450386 36 H 5.962366 5.803519 4.328064 6.373985 6.413521 37 H 6.875243 4.699520 5.950572 5.373748 7.496199 38 H 3.673775 5.579379 5.080087 5.528065 3.133724 39 H 4.563264 7.204544 3.375758 7.307364 4.117123 40 H 4.626096 8.524113 2.163803 9.959936 5.920998 41 H 5.528895 9.387550 2.146254 9.745199 5.216014 42 H 1.080780 6.910112 4.801634 8.229428 3.148697 43 H 7.575065 1.081149 9.802908 2.946120 8.440435 44 H 3.133947 8.478232 5.777508 8.570697 1.081153 45 H 9.127132 2.741352 11.320250 2.164144 9.570465 46 H 7.298200 4.026469 8.742688 2.147550 6.977962 47 H 10.871466 5.079609 13.145596 3.409910 10.937031 48 H 9.411547 5.892238 11.021967 3.410703 8.778491 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811239 6.131960 8.076763 7.510306 8.385451 33 H 5.716856 4.881129 6.806501 6.118987 6.982071 34 H 7.005532 6.401267 8.222837 7.712959 8.537673 35 H 6.182631 4.658052 7.120293 5.838386 6.975639 36 H 7.659272 6.337908 8.712956 7.571478 8.677678 37 H 6.512118 5.578477 7.609186 6.822886 7.747792 38 H 6.868408 5.147560 7.712169 6.221513 7.433773 39 H 8.701836 6.876632 9.572262 7.940957 9.237194 40 H 11.144827 10.183099 12.369354 11.506577 12.538430 41 H 11.132194 9.361912 12.046649 10.424373 11.727800 42 H 9.263504 8.506283 10.389193 9.717874 10.598494 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745320 8.179769 10.467788 9.021911 10.139079 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295761 3.306842 0.000000 34 H 9.899849 2.580935 1.778833 0.000000 35 H 8.215295 3.061753 4.278841 4.722918 0.000000 36 H 9.952642 2.503040 4.740264 4.524237 1.775893 37 H 9.054284 2.485512 4.903848 4.855916 1.774415 38 H 8.597622 4.033055 2.560415 3.472967 3.480695 39 H 10.376852 4.299986 4.507261 4.624587 3.483937 40 H 13.887840 4.520670 6.126479 4.665777 6.465097 41 H 12.858148 5.798295 6.571792 6.165767 5.526662 42 H 11.880040 4.722940 3.644495 2.545670 6.708018 43 H 6.628307 5.173742 4.587995 5.247684 5.931134 44 H 11.127761 6.856601 4.778548 5.183768 7.046709 45 H 4.583596 6.844421 5.935919 7.032764 6.641455 46 H 4.599187 5.558220 4.377735 5.886548 3.815889 47 H 2.672599 8.958691 7.704852 9.070992 8.136023 48 H 2.673289 8.038522 6.602070 8.237498 6.064637 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115726 4.659055 2.402312 0.000000 40 H 4.978538 6.192727 6.007490 4.954014 0.000000 41 H 4.495359 6.265500 4.738743 2.502602 4.302423 42 H 6.196419 7.013969 4.498289 5.230508 4.220464 43 H 6.849893 5.676920 6.556546 8.259592 9.368173 44 H 7.089117 8.242355 3.652964 4.475308 6.711777 45 H 7.968158 6.712042 7.407130 9.221834 11.202932 46 H 5.510563 4.979376 4.222108 5.847603 9.407377 47 H 9.698074 8.517406 8.749447 10.635288 13.285133 48 H 7.819035 7.243660 6.302729 7.904246 11.831325 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430400 7.574254 0.000000 44 H 5.422337 4.165623 9.274281 0.000000 45 H 11.588951 9.326893 2.285503 10.236681 0.000000 46 H 8.331788 7.907933 4.774909 7.380405 4.298009 47 H 13.104229 11.229850 4.720162 11.421562 2.460729 48 H 10.349792 10.106292 6.331250 8.969491 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573298337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030331261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3484 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2393 720. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 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 0.000000873 -0.000001365 -0.000001111 2 9 0.000000574 -0.000000830 0.000000689 3 9 -0.000000621 0.000000909 0.000001929 4 8 -0.000000422 0.000000595 0.000000436 5 7 0.000000179 -0.000000356 0.000001935 6 7 0.000000039 -0.000000162 -0.000001049 7 7 -0.000000089 0.000000056 0.000001978 8 7 0.000000241 -0.000000413 0.000003010 9 7 -0.000000650 0.000000656 -0.000002419 10 6 -0.000000137 0.000000047 0.000000491 11 6 0.000000068 -0.000000100 -0.000000514 12 6 0.000000446 -0.000000572 0.000000862 13 6 -0.000000211 0.000000322 0.000000767 14 6 -0.000000360 0.000000457 -0.000001028 15 6 0.000000314 -0.000000554 -0.000000885 16 6 0.000000277 -0.000000145 0.000000936 17 6 -0.000000480 0.000000988 0.000001257 18 6 0.000000349 -0.000000642 -0.000001405 19 6 0.000000048 0.000000019 0.000001374 20 6 -0.000000727 0.000001216 0.000001408 21 6 0.000000681 -0.000000568 0.000002403 22 6 0.000000807 -0.000001351 -0.000001435 23 6 -0.000000346 0.000000708 0.000001664 24 6 0.000000171 -0.000000364 -0.000001645 25 6 -0.000000020 0.000000493 0.000003054 26 6 0.000000434 -0.000000760 -0.000002110 27 6 -0.000000269 0.000000323 -0.000001385 28 6 0.000000196 -0.000000536 -0.000002247 29 6 -0.000000522 0.000000592 -0.000001641 30 6 -0.000000311 0.000000152 -0.000002016 31 6 -0.000000184 0.000000551 -0.000002386 32 1 0.000000363 -0.000000538 -0.000000486 33 1 0.000000460 -0.000000623 0.000000696 34 1 0.000000699 -0.000000987 0.000000803 35 1 -0.000000621 0.000000840 -0.000001037 36 1 -0.000000499 0.000000717 -0.000000751 37 1 -0.000000266 0.000000281 -0.000001675 38 1 -0.000000436 0.000000696 0.000000977 39 1 -0.000000859 0.000001383 0.000000979 40 1 0.000000304 -0.000000361 0.000001450 41 1 -0.000001091 0.000001750 0.000001647 42 1 0.000000845 -0.000001061 0.000002315 43 1 0.000001105 -0.000001774 -0.000001674 44 1 -0.000000293 0.000000661 0.000003273 45 1 0.000000770 -0.000001310 -0.000002277 46 1 -0.000000468 0.000000649 -0.000001063 47 1 0.000000442 -0.000000832 -0.000002653 48 1 -0.000000803 0.000001144 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001112 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 0.000000031 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= 5.68D-11 DEPred=-4.73D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.07677386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 -0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20713 0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12567 D5 -2.84975 -0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00000 -0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00000 0.00000 3.00494 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-1.985726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645141 2.625604 2 9 0 -3.560380 -0.997016 1.758470 3 9 0 -6.956542 -0.901355 -1.468931 4 8 0 -0.770053 0.266320 -1.211792 5 7 0 -2.127410 1.985371 0.758426 6 7 0 1.553463 -1.072889 0.258505 7 7 0 -1.847150 2.694281 -0.356590 8 7 0 -3.715117 3.485906 0.629573 9 7 0 8.604796 0.948118 -1.738050 10 6 0 -1.495739 -0.219748 -0.106956 11 6 0 -0.874993 -1.587790 0.300831 12 6 0 -1.371146 0.792303 1.060031 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802831 -2.540070 -0.894115 15 6 0 0.486434 -1.413601 0.912340 16 6 0 -3.933701 -0.792074 0.472936 17 6 0 -3.419122 -0.218011 -1.772633 18 6 0 2.652040 -0.969279 1.079842 19 6 0 -5.274921 -0.960545 0.168020 20 6 0 -4.754766 -0.376500 -2.130777 21 6 0 -3.248264 2.459383 1.322237 22 6 0 2.407036 -1.242434 2.403200 23 6 0 -5.662752 -0.745293 -1.148031 24 6 0 3.938453 -0.572860 0.494679 25 6 0 -2.827841 3.582710 -0.387841 26 6 0 5.135993 -0.650157 1.222192 27 6 0 3.975493 -0.100820 -0.826432 28 6 0 6.337639 -0.258627 0.653756 29 6 0 5.172002 0.291894 -1.406224 30 6 0 6.360794 0.216246 -0.666392 31 6 0 7.597634 0.619489 -1.257411 32 1 0 -1.535688 -2.012694 1.063692 33 1 0 -0.318978 1.059881 1.182449 34 1 0 -1.749374 0.384434 1.996075 35 1 0 -0.130771 -2.138364 -1.653797 36 1 0 -1.793460 -2.675399 -1.336221 37 1 0 -0.427958 -3.516452 -0.576252 38 1 0 -0.979129 1.217308 -1.286386 39 1 0 -2.687001 0.064191 -2.521125 40 1 0 -5.989051 -1.246845 0.931396 41 1 0 -5.092936 -0.218777 -3.149155 42 1 0 -3.672750 2.036734 2.221829 43 1 0 3.089898 -1.218579 3.241062 44 1 0 -2.894416 4.325745 -1.170373 45 1 0 5.135253 -1.030831 2.238655 46 1 0 3.048565 -0.045068 -1.387209 47 1 0 7.260737 -0.322629 1.220835 48 1 0 5.194268 0.659054 -2.427342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550903 4.266661 6.300970 0.000000 5 N 4.998591 3.456606 6.051019 2.946067 0.000000 6 N 2.562269 5.329825 8.685254 3.058428 4.811621 7 N 5.874085 4.586318 6.346005 2.790431 1.350688 8 N 7.092972 4.625467 5.844536 4.736007 2.188384 9 N 9.346484 12.806276 15.673168 9.414329 11.067453 10 C 3.817431 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594511 2.912427 6.360879 2.408143 1.444407 13 C 4.996170 2.372487 4.137592 2.423248 2.826810 14 C 3.952457 4.125687 6.394056 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230960 1.354241 3.594490 3.737267 3.325416 17 C 6.230563 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249438 9.941112 4.299885 5.628180 19 C 6.549093 2.338913 2.347544 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881055 3.497772 5.730314 4.168016 1.341226 22 C 1.713114 6.007159 10.138359 5.043650 5.803895 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616402 11.075405 5.078022 6.588536 25 C 7.018637 5.110495 6.190457 3.988963 2.087109 26 C 4.704941 8.719794 12.390910 6.453340 7.740678 27 C 4.966001 8.017124 10.980121 4.775302 6.641490 28 C 6.079131 9.986811 13.477913 7.367165 8.758055 29 C 6.285008 9.377157 12.187261 5.945290 7.799678 30 C 6.760637 10.285021 13.388224 7.151849 8.786894 31 C 8.185519 11.670900 14.634950 8.375262 10.025254 32 H 2.798282 2.369324 6.085631 3.310276 4.053128 33 H 3.249191 3.881921 7.411715 2.562343 2.075272 34 H 3.285823 2.290110 6.385461 3.356103 2.058563 35 H 4.398228 4.970761 6.939418 2.527164 5.177893 36 H 4.823024 3.939047 5.460976 3.117139 5.120727 37 H 3.893256 4.648715 7.089289 3.851013 5.910969 38 H 5.148873 4.564782 6.344408 0.976553 2.467736 39 H 6.424230 4.494874 4.502041 2.330214 3.841814 40 H 6.966787 2.577772 2.610933 5.841306 5.038791 41 H 8.342801 5.199921 2.600403 4.761934 5.377900 42 H 5.774130 3.070988 5.747814 4.832159 2.128911 43 H 2.450279 6.817138 11.100253 6.077175 6.606745 44 H 7.961950 6.111745 6.626657 4.581874 3.128245 45 H 4.438191 8.708947 12.648101 6.961381 8.002176 46 H 4.890283 7.381033 10.042015 3.835307 5.959626 47 H 6.784024 10.855433 14.481049 8.411785 9.678738 48 H 7.108606 9.844159 12.288027 6.099585 8.094146 6 7 8 9 10 6 N 0.000000 7 N 5.112150 0.000000 8 N 6.976979 2.255768 0.000000 9 N 7.602105 10.686473 12.799464 0.000000 10 C 3.187325 2.945738 4.381779 10.297824 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560157 2.418867 3.596525 10.362092 1.549720 13 C 4.629036 3.311613 4.122961 11.725937 1.531752 14 C 3.005541 5.364510 6.864067 10.068919 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146863 4.286423 12.850316 2.570504 17 C 5.439020 3.599683 4.424613 12.080383 2.544383 18 C 1.375573 5.977267 7.784093 6.859462 4.378854 19 C 6.829907 5.038112 4.734653 14.139400 3.860907 20 C 6.781399 4.586029 4.859894 13.430812 3.839489 21 C 6.055167 2.199263 1.323437 12.334680 3.505949 22 C 2.314530 6.419678 7.936228 7.769214 4.751676 23 C 7.359308 5.197679 4.985599 14.379801 4.327127 24 C 2.448262 6.698663 8.664233 5.391958 5.478786 25 C 6.425588 1.323645 1.353426 11.809713 4.038821 26 C 3.733888 7.902032 9.787766 4.832195 6.777297 27 C 2.826347 6.475841 8.609881 4.833400 5.519617 28 C 4.869044 8.759637 10.727535 3.509554 7.870324 29 C 4.210437 7.492776 9.660593 3.510672 6.812388 30 C 5.062384 8.579451 10.672122 2.592225 7.888483 31 C 6.457101 9.711859 11.821819 1.163351 9.204200 32 H 3.327824 4.926441 5.930680 10.929116 2.141651 33 H 2.984696 2.715735 4.210111 9.390184 2.164436 34 H 4.006453 3.298482 3.917984 11.021355 2.202750 35 H 2.762025 5.289912 7.049378 9.265182 2.817258 36 H 4.038946 5.458574 6.746762 11.018850 2.762237 37 H 3.254819 6.374603 7.828949 10.142623 3.496949 38 H 3.747761 1.949213 4.037705 9.598338 1.929526 39 H 5.196232 3.508267 4.763618 11.353379 2.707016 40 H 7.574467 5.860608 5.259353 14.997472 4.724718 41 H 7.517731 5.178751 5.468258 13.819578 4.711136 42 H 6.390437 3.226984 2.153410 12.946191 3.905679 43 H 3.358199 7.254517 8.675269 7.739524 5.764977 44 H 7.139367 2.102542 2.149113 11.998437 4.873260 45 H 4.092919 8.328608 10.065739 5.636324 7.080240 46 H 2.449514 5.703879 7.891932 5.655193 4.724432 47 H 5.836261 9.723354 11.632880 3.489454 8.857171 48 H 4.844468 7.616544 9.834276 3.491472 7.135312 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485193 17 C 3.556423 3.638534 1.395847 3.606762 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217054 19 C 4.446396 4.371226 2.449705 4.860310 5.826876 20 C 4.736304 4.795439 2.440053 4.672061 6.148683 21 C 4.801593 2.524179 3.399577 5.990566 5.395923 22 C 3.912919 4.496545 6.151307 4.781150 2.437350 23 C 5.072637 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511364 6.978102 5.317748 3.577390 25 C 5.569736 3.464775 4.004750 6.468803 6.134982 26 C 6.153049 6.667071 8.284597 6.581805 4.721997 27 C 5.197020 5.739596 6.963615 5.365343 4.113424 28 C 7.342566 7.790691 9.377596 7.654227 5.969709 29 C 6.558459 7.010392 8.228369 6.631810 5.498999 30 C 7.519752 7.943253 9.356028 7.678975 6.297372 31 C 8.893009 9.264956 10.649471 8.982350 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863491 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738429 3.884109 2.130352 3.602698 4.903391 40 H 5.164053 5.049725 3.426894 5.648167 6.477660 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707341 6.236399 5.560430 43 H 4.949912 5.357374 7.149927 5.830898 3.498429 44 H 6.419689 4.447502 4.797095 7.182650 6.979107 45 H 6.339434 6.859023 8.567875 6.881344 4.849448 46 H 4.541340 5.120939 6.101626 4.615347 3.704770 47 H 8.284753 8.705074 10.370771 8.626192 6.868520 48 H 7.023330 7.435334 8.466938 6.967811 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095833 6.828475 4.139500 4.715409 22 C 6.643319 7.240935 1.373287 8.005495 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875235 7.707175 1.467794 9.227311 9.083151 25 C 4.593756 4.088122 7.273499 5.190216 4.735631 26 C 9.101696 9.074454 2.508410 10.468751 10.447219 27 C 8.044970 7.455828 2.477827 9.343352 8.831463 28 C 10.286772 10.054024 3.777593 11.643889 11.437174 29 C 9.360557 8.614039 3.757829 10.638845 9.975592 30 C 10.406315 9.851858 4.267277 11.724800 11.227263 31 C 11.745565 11.060551 5.696124 13.047261 12.423226 32 H 2.754881 3.848760 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911255 4.165832 4.695154 4.192879 5.161618 35 H 4.560456 3.809873 4.072294 5.582880 4.971217 36 H 3.376476 2.978589 5.339539 4.162215 3.832178 37 H 4.562155 4.610651 4.326329 5.529887 5.567505 38 H 3.982753 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335997 4.593901 7.095296 3.970990 5.093096 43 H 7.561440 8.276812 2.219176 8.915176 9.544867 44 H 5.474728 4.613432 7.991491 5.950039 5.147269 45 H 9.242331 9.483061 2.740982 10.614339 10.832015 46 H 7.264309 6.481469 2.664157 8.516880 7.845680 47 H 11.229210 11.091942 4.655976 12.595954 12.474313 48 H 9.686960 8.682648 4.627605 10.907012 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711892 8.830621 0.000000 24 C 7.843995 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229361 7.989390 0.000000 26 C 8.942875 3.031959 11.056215 1.403336 9.161442 27 C 7.959529 3.767474 9.665120 1.403399 7.748943 28 C 9.986190 4.413396 12.144655 2.424900 9.992338 29 C 9.112814 4.950849 10.887346 2.425464 8.709997 30 C 10.065799 5.213669 12.071544 2.799734 9.789877 31 C 11.299262 6.618847 13.330883 4.228608 10.873241 32 H 4.795752 4.234697 4.850843 5.688860 5.923272 33 H 3.249441 3.771212 6.102926 4.611355 3.889071 34 H 2.646911 4.481986 5.145504 5.960032 4.132204 35 H 6.301970 4.868509 5.727064 4.860590 6.450389 36 H 5.962369 5.803518 4.328065 6.373986 6.413525 37 H 6.875245 4.699519 5.950574 5.373748 7.496201 38 H 3.673777 5.579381 5.080085 5.528066 3.133727 39 H 4.563266 7.204545 3.375758 7.307363 4.117124 40 H 4.626099 8.524113 2.163803 9.959936 5.920999 41 H 5.528897 9.387551 2.146254 9.745199 5.216015 42 H 1.080780 6.910111 4.801639 8.229426 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440435 44 H 3.133947 8.478233 5.777509 8.570697 1.081153 45 H 9.127145 2.741353 11.320251 2.164144 9.570481 46 H 7.298180 4.026468 8.742686 2.147550 6.977941 47 H 10.871475 5.079610 13.145597 3.409910 10.937043 48 H 9.411530 5.892237 11.021965 3.410703 8.778472 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131962 8.076761 7.510307 8.385451 33 H 5.716863 4.881119 6.806506 6.118978 6.982069 34 H 7.005537 6.401260 8.222842 7.712953 8.537672 35 H 6.182627 4.658060 7.120290 5.838394 6.975641 36 H 7.659269 6.337915 8.712953 7.571485 8.677680 37 H 6.512111 5.578487 7.609181 6.822895 7.747793 38 H 6.868414 5.147553 7.712174 6.221508 7.433774 39 H 8.701836 6.876630 9.572262 7.940956 9.237194 40 H 11.144828 10.183098 12.369355 11.506575 12.538430 41 H 11.132195 9.361911 12.046650 10.424373 11.727800 42 H 9.263509 8.506272 10.389197 9.717863 10.598491 43 H 2.930093 4.310241 4.261864 5.311681 5.293929 44 H 9.745329 8.179757 10.467796 9.021900 10.139077 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295759 3.306842 0.000000 34 H 9.899848 2.580934 1.778833 0.000000 35 H 8.215298 3.061753 4.278842 4.722918 0.000000 36 H 9.952645 2.503040 4.740265 4.524237 1.775893 37 H 9.054287 2.485512 4.903848 4.855916 1.774415 38 H 8.597622 4.033056 2.560416 3.472967 3.480696 39 H 10.376852 4.299987 4.507260 4.624586 3.483938 40 H 13.887840 4.520671 6.126478 4.665777 6.465097 41 H 12.858148 5.798296 6.571791 6.165765 5.526663 42 H 11.880036 4.722942 3.644494 2.545669 6.708020 43 H 6.628306 5.173742 4.587996 5.247685 5.931134 44 H 11.127759 6.856603 4.778548 5.183767 7.046712 45 H 4.583596 6.844417 5.935931 7.032774 6.641447 46 H 4.599187 5.558223 4.377717 5.886535 3.815905 47 H 2.672600 8.958689 7.704861 9.071000 8.136018 48 H 2.673289 8.038524 6.602056 8.237488 6.064649 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115729 4.659057 2.402309 0.000000 40 H 4.978538 6.192728 6.007489 4.954014 0.000000 41 H 4.495361 6.265503 4.738740 2.502602 4.302423 42 H 6.196422 7.013972 4.498291 5.230510 4.220469 43 H 6.849893 5.676919 6.556548 8.259592 9.368173 44 H 7.089121 8.242357 3.652966 4.475310 6.711778 45 H 7.968149 6.712028 7.407139 9.221835 11.202934 46 H 5.510575 4.979394 4.222094 5.847599 9.407374 47 H 9.698069 8.517397 8.749455 10.635289 13.285135 48 H 7.819045 7.243674 6.302719 7.904244 11.831323 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430401 7.574253 0.000000 44 H 5.422338 4.165623 9.274282 0.000000 45 H 11.588951 9.326905 2.285508 10.236697 0.000000 46 H 8.331787 7.907915 4.774906 7.380383 4.298010 47 H 13.104230 11.229858 4.720163 11.421575 2.460729 48 H 10.349791 10.106276 6.331247 8.969471 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572699637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029732654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2533 2066. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000894 -0.000001433 -0.000001059 2 9 0.000000629 -0.000000867 0.000000791 3 9 -0.000000398 0.000000922 0.000001991 4 8 -0.000000327 0.000000665 0.000000465 5 7 0.000000480 -0.000000392 0.000001670 6 7 0.000000111 -0.000000195 -0.000001079 7 7 -0.000000059 0.000000358 0.000002160 8 7 0.000000356 -0.000000116 0.000003188 9 7 -0.000000541 0.000000701 -0.000002466 10 6 0.000000032 0.000000133 0.000000360 11 6 0.000000075 -0.000000172 -0.000000504 12 6 0.000000365 -0.000000544 0.000000944 13 6 -0.000000092 0.000000291 0.000000916 14 6 -0.000000349 0.000000489 -0.000001023 15 6 0.000000295 -0.000000454 -0.000000896 16 6 0.000000026 -0.000000194 0.000001022 17 6 -0.000000730 0.000000980 0.000000908 18 6 0.000000376 -0.000000636 -0.000001400 19 6 0.000000028 0.000000022 0.000001296 20 6 -0.000000750 0.000001204 0.000001520 21 6 0.000000382 -0.000000648 0.000002444 22 6 0.000000806 -0.000001311 -0.000001502 23 6 -0.000000462 0.000000726 0.000001551 24 6 0.000000174 -0.000000367 -0.000001618 25 6 -0.000000039 0.000000064 0.000002730 26 6 0.000000378 -0.000000769 -0.000002110 27 6 -0.000000253 0.000000308 -0.000001382 28 6 0.000000234 -0.000000490 -0.000002315 29 6 -0.000000462 0.000000592 -0.000001622 30 6 -0.000000194 0.000000192 -0.000002069 31 6 -0.000000497 0.000000427 -0.000002239 32 1 0.000000290 -0.000000537 -0.000000481 33 1 0.000000448 -0.000000634 0.000000674 34 1 0.000000719 -0.000001023 0.000000871 35 1 -0.000000608 0.000000856 -0.000001050 36 1 -0.000000533 0.000000726 -0.000000757 37 1 -0.000000274 0.000000304 -0.000001653 38 1 -0.000000422 0.000000658 0.000001012 39 1 -0.000000861 0.000001361 0.000000981 40 1 0.000000306 -0.000000355 0.000001439 41 1 -0.000001066 0.000001746 0.000001696 42 1 0.000000813 -0.000001129 0.000002404 43 1 0.000001086 -0.000001784 -0.000001675 44 1 -0.000000297 0.000000669 0.000003291 45 1 0.000000769 -0.000001280 -0.000002287 46 1 -0.000000467 0.000000627 -0.000001059 47 1 0.000000420 -0.000000810 -0.000002651 48 1 -0.000000808 0.000001118 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 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= 8.19D-12 DEPred=-1.99D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.40468477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -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 0.000020 0.000004 NO Predicted change in Energy=-6.069088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645138 2.625602 2 9 0 -3.560382 -0.997022 1.758467 3 9 0 -6.956538 -0.901355 -1.468940 4 8 0 -0.770052 0.266332 -1.211785 5 7 0 -2.127414 1.985370 0.758439 6 7 0 1.553464 -1.072888 0.258503 7 7 0 -1.847155 2.694287 -0.356572 8 7 0 -3.715130 3.485898 0.629586 9 7 0 8.604801 0.948099 -1.738058 10 6 0 -1.495739 -0.219743 -0.106954 11 6 0 -0.874992 -1.587786 0.300828 12 6 0 -1.371148 0.792303 1.060039 13 6 0 -2.971508 -0.418698 -0.465823 14 6 0 -0.802829 -2.540060 -0.894123 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792075 0.472932 17 6 0 -3.419120 -0.218003 -1.772634 18 6 0 2.652042 -0.969277 1.079840 19 6 0 -5.274920 -0.960547 0.168013 20 6 0 -4.754762 -0.376493 -2.130780 21 6 0 -3.248275 2.459373 1.322247 22 6 0 2.407036 -1.242431 2.403199 23 6 0 -5.662750 -0.745291 -1.148037 24 6 0 3.938455 -0.572861 0.494678 25 6 0 -2.827851 3.582709 -0.387825 26 6 0 5.135990 -0.650125 1.222202 27 6 0 3.975501 -0.100857 -0.826447 28 6 0 6.337636 -0.258599 0.653764 29 6 0 5.172010 0.291852 -1.406240 30 6 0 6.360797 0.216236 -0.666397 31 6 0 7.597638 0.619474 -1.257418 32 1 0 -1.535687 -2.012694 1.063687 33 1 0 -0.318982 1.059881 1.182459 34 1 0 -1.749376 0.384429 1.996081 35 1 0 -0.130769 -2.138350 -1.653803 36 1 0 -1.793457 -2.675388 -1.336230 37 1 0 -0.427954 -3.516443 -0.576264 38 1 0 -0.979130 1.217320 -1.286375 39 1 0 -2.686998 0.064203 -2.521124 40 1 0 -5.989051 -1.246852 0.931387 41 1 0 -5.092931 -0.218767 -3.149159 42 1 0 -3.672761 2.036718 2.221836 43 1 0 3.089897 -1.218578 3.241062 44 1 0 -2.894426 4.325748 -1.170354 45 1 0 5.135246 -1.030767 2.238677 46 1 0 3.048576 -0.045130 -1.387232 47 1 0 7.260730 -0.322575 1.220853 48 1 0 5.194281 0.658983 -2.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550898 4.266661 6.300971 0.000000 5 N 4.998585 3.456604 6.051020 2.946067 0.000000 6 N 2.562269 5.329828 8.685253 3.058428 4.811626 7 N 5.874079 4.586317 6.346007 2.790431 1.350688 8 N 7.092967 4.625460 5.844530 4.736004 2.188384 9 N 9.346485 12.806282 15.673167 9.414331 11.067469 10 C 3.817428 2.889067 5.669209 1.408383 2.451620 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594505 2.912426 6.360880 2.408142 1.444407 13 C 4.996168 2.372488 4.137592 2.423249 2.826810 14 C 3.952459 4.125687 6.394052 2.824504 4.996500 15 C 1.749860 4.155261 7.831393 2.985434 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230561 3.618770 3.615595 2.750762 3.595787 18 C 2.537307 6.249441 9.941112 4.299883 5.628183 19 C 6.549093 2.338913 2.347543 4.868564 4.351302 20 C 7.389889 4.115561 2.358248 4.139528 4.563873 21 C 5.881050 3.497766 5.730309 4.168014 1.341226 22 C 1.713114 6.007161 10.138358 5.043645 5.803893 23 C 7.500753 3.595982 1.342097 4.996593 4.856929 24 C 3.976587 7.616405 11.075405 5.078021 6.588543 25 C 7.018632 5.110490 6.190453 3.988961 2.087109 26 C 4.704941 8.719793 12.390908 6.453333 7.740669 27 C 4.966002 8.017133 10.980122 4.775310 6.641520 28 C 6.079131 9.986811 13.477911 7.367160 8.758050 29 C 6.285009 9.377165 12.187262 5.945297 7.799707 30 C 6.760638 10.285026 13.388223 7.151850 8.786907 31 C 8.185520 11.670905 14.634949 8.375263 10.025268 32 H 2.798284 2.369325 6.085630 3.310276 4.053127 33 H 3.249185 3.881921 7.411715 2.562340 2.075271 34 H 3.285817 2.290111 6.385464 3.356103 2.058564 35 H 4.398230 4.970760 6.939413 2.527164 5.177893 36 H 4.823026 3.939046 5.460972 3.117140 5.120726 37 H 3.893261 4.648715 7.089285 3.851014 5.910969 38 H 5.148869 4.564781 6.344408 0.976553 2.467736 39 H 6.424228 4.494874 4.502040 2.330216 3.841816 40 H 6.966789 2.577773 2.610933 5.841307 5.038791 41 H 8.342800 5.199921 2.600402 4.761935 5.377902 42 H 5.774125 3.070979 5.747807 4.832157 2.128911 43 H 2.450278 6.817139 11.100252 6.077171 6.606742 44 H 7.961945 6.111740 6.626652 4.581871 3.128245 45 H 4.438191 8.708943 12.648099 6.961372 8.002151 46 H 4.890285 7.381046 10.042017 3.835324 5.959674 47 H 6.784024 10.855430 14.481046 8.411777 9.678724 48 H 7.108608 9.844171 12.288029 6.099597 8.094189 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976984 2.255768 0.000000 9 N 7.602104 10.686489 12.799486 0.000000 10 C 3.187327 2.945738 4.381776 10.297828 0.000000 11 C 2.482803 4.439981 5.823808 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362103 1.549720 13 C 4.629038 3.311613 4.122955 11.725939 1.531752 14 C 3.005538 5.364510 6.864062 10.068912 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498529 4.146863 4.286416 12.850319 2.570504 17 C 5.439020 3.599686 4.424609 12.080383 2.544383 18 C 1.375573 5.977269 7.784098 6.859462 4.378854 19 C 6.829908 5.038113 4.734645 14.139402 3.860908 20 C 6.781398 4.586031 4.859889 13.430811 3.839489 21 C 6.055173 2.199263 1.323437 12.334700 3.505947 22 C 2.314529 6.419674 7.936227 7.769216 4.751674 23 C 7.359308 5.197681 4.985592 14.379801 4.327128 24 C 2.448262 6.698669 8.664242 5.391958 5.478788 25 C 6.425593 1.323645 1.353426 11.809734 4.038818 26 C 3.733890 7.902020 9.787757 4.832195 6.777294 27 C 2.826344 6.475873 8.609916 4.833400 5.519626 28 C 4.869045 8.759630 10.727532 3.509554 7.870322 29 C 4.210435 7.492808 9.660630 3.510672 6.812397 30 C 5.062384 8.579464 10.672140 2.592225 7.888486 31 C 6.457101 9.711873 11.821840 1.163351 9.204204 32 H 3.327824 4.926441 5.930677 10.929116 2.141651 33 H 2.984703 2.715734 4.210112 9.390197 2.164435 34 H 4.006458 3.298482 3.917985 11.021365 2.202751 35 H 2.762022 5.289912 7.049374 9.265174 2.817257 36 H 4.038944 5.458574 6.746755 11.018843 2.762236 37 H 3.254815 6.374603 7.828945 10.142612 3.496949 38 H 3.747764 1.949213 4.037703 9.598345 1.929525 39 H 5.196232 3.508271 4.763615 11.353378 2.707017 40 H 7.574469 5.860608 5.259346 14.997475 4.724718 41 H 7.517730 5.178754 5.468253 13.819575 4.711137 42 H 6.390442 3.226984 2.153410 12.946211 3.905675 43 H 3.358199 7.254513 8.675268 7.739528 5.764975 44 H 7.139372 2.102542 2.149113 11.998459 4.873257 45 H 4.092923 8.328581 10.065713 5.636323 7.080233 46 H 2.449508 5.703933 7.891985 5.655194 4.724447 47 H 5.836263 9.723338 11.632866 3.489454 8.857166 48 H 4.844464 7.616592 9.834329 3.491473 7.135324 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837531 4.485194 17 C 3.556422 3.638536 1.395847 3.606759 4.887931 18 C 3.664611 4.391994 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736303 4.795441 2.440053 4.672057 6.148682 21 C 4.801590 2.524179 3.399572 5.990562 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186954 6.519528 24 C 4.923101 5.511370 6.978103 5.317745 3.577391 25 C 5.569733 3.464775 4.004745 6.468799 6.134982 26 C 6.153051 6.667064 8.284595 6.581813 4.721998 27 C 5.197017 5.739619 6.963620 5.365327 4.113422 28 C 7.342568 7.790688 9.377594 7.654232 5.969710 29 C 6.558456 7.010414 8.228375 6.631794 5.498998 30 C 7.519751 7.943263 9.356030 7.678969 6.297372 31 C 8.893008 9.264967 10.649473 8.982344 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845446 1.092538 3.455275 4.184003 2.615294 34 H 2.743732 1.088849 2.863493 4.219226 3.066962 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738429 3.884111 2.130352 3.602695 4.903389 40 H 5.164053 5.049726 3.426894 5.648166 6.477661 41 H 5.618509 5.708877 3.426470 5.373878 7.003763 42 H 4.965361 2.862824 3.707335 6.236393 5.560430 43 H 4.949912 5.357371 7.149925 5.830898 3.498429 44 H 6.419687 4.447501 4.797090 7.182646 6.979106 45 H 6.339439 6.859004 8.567871 6.881361 4.849452 46 H 4.541335 5.120976 6.101636 4.615318 3.704766 47 H 8.284755 8.705064 10.370767 8.626201 6.868522 48 H 7.023326 7.435365 8.466946 6.967787 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429732 4.095830 6.828480 4.139493 4.715404 22 C 6.643319 7.240933 1.373287 8.005495 8.520455 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875238 7.707174 1.467794 9.227312 9.083150 25 C 4.593751 4.088118 7.273503 5.190210 4.735627 26 C 9.101694 9.074451 2.508411 10.468750 10.447217 27 C 8.044976 7.455831 2.477827 9.343356 8.831464 28 C 10.286771 10.054021 3.777593 11.643889 11.437171 29 C 9.360564 8.614041 3.757829 10.638850 9.975592 30 C 10.406318 9.851858 4.267277 11.724802 11.227262 31 C 11.745568 11.060550 5.696124 13.047263 12.423225 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911257 4.165835 4.695157 4.192881 5.161621 35 H 4.560455 3.809869 4.072293 5.582878 4.971213 36 H 3.376474 2.978585 5.339538 4.162212 3.832174 37 H 4.562154 4.610648 4.326328 5.529885 5.567501 38 H 3.982752 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522298 3.870260 2.149937 40 H 2.154407 3.869730 8.646824 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335989 4.593896 7.095300 3.970982 5.093091 43 H 7.561440 8.276810 2.219177 8.915176 9.544866 44 H 5.474723 4.613428 7.991494 5.950033 5.147265 45 H 9.242328 9.483057 2.740983 10.614336 10.832012 46 H 7.264319 6.481474 2.664157 8.516887 7.845684 47 H 11.229207 11.091938 4.655977 12.595952 12.474310 48 H 9.686969 8.682653 4.627605 10.907019 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711886 8.830621 0.000000 24 C 7.844004 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229356 7.989398 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161432 27 C 7.959561 3.767477 9.665122 1.403399 7.748978 28 C 9.986187 4.413396 12.144654 2.424900 9.992333 29 C 9.112847 4.950851 10.887348 2.425464 8.710034 30 C 10.065815 5.213670 12.071545 2.799734 9.789893 31 C 11.299280 6.618849 13.330883 4.228608 10.873260 32 H 4.795748 4.234698 4.850843 5.688860 5.923269 33 H 3.249442 3.771209 6.102927 4.611362 3.889071 34 H 2.646912 4.481984 5.145507 5.960037 4.132204 35 H 6.301966 4.868510 5.727060 4.860587 6.450386 36 H 5.962363 5.803519 4.328061 6.373983 6.413519 37 H 6.875241 4.699521 5.950570 5.373744 7.496198 38 H 3.673775 5.579377 5.080085 5.528069 3.133724 39 H 4.563264 7.204542 3.375758 7.307362 4.117122 40 H 4.626092 8.524114 2.163803 9.959938 5.920994 41 H 5.528894 9.387549 2.146254 9.745197 5.216012 42 H 1.080780 6.910111 4.801632 8.229435 3.148697 43 H 7.575064 1.081149 9.802908 2.946121 8.440433 44 H 3.133947 8.478231 5.777504 8.570705 1.081153 45 H 9.127121 2.741350 11.320249 2.164144 9.570454 46 H 7.298229 4.026471 8.742690 2.147549 6.977996 47 H 10.871463 5.079609 13.145595 3.409910 10.937027 48 H 9.411577 5.892240 11.021969 3.410703 8.778526 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811241 6.131959 8.076763 7.510304 8.385451 33 H 5.716853 4.881147 6.806502 6.119005 6.982081 34 H 7.005530 6.401280 8.222838 7.712973 8.537681 35 H 6.182634 4.658041 7.120295 5.838376 6.975635 36 H 7.659276 6.337899 8.712957 7.571469 8.677674 37 H 6.512122 5.578462 7.609188 6.822871 7.747785 38 H 6.868406 5.147572 7.712169 6.221526 7.433780 39 H 8.701833 6.876632 9.572259 7.940957 9.237193 40 H 11.144828 10.183103 12.369355 11.506581 12.538433 41 H 11.132192 9.361910 12.046646 10.424371 11.727797 42 H 9.263503 8.506302 10.389196 9.717894 10.598506 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745318 8.179793 10.467790 9.021938 10.139094 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295772 3.306842 0.000000 34 H 9.899858 2.580935 1.778833 0.000000 35 H 8.215291 3.061753 4.278842 4.722918 0.000000 36 H 9.952638 2.503040 4.740265 4.524237 1.775893 37 H 9.054277 2.485512 4.903848 4.855916 1.774415 38 H 8.597629 4.033055 2.560415 3.472967 3.480696 39 H 10.376851 4.299987 4.507261 4.624589 3.483934 40 H 13.887843 4.520671 6.126479 4.665779 6.465095 41 H 12.858145 5.798295 6.571792 6.165769 5.526658 42 H 11.880054 4.722937 3.644496 2.545670 6.708016 43 H 6.628310 5.173742 4.587993 5.247682 5.931135 44 H 11.127779 6.856600 4.778549 5.183768 7.046708 45 H 4.583595 6.844424 5.935908 7.032756 6.641465 46 H 4.599187 5.558218 4.377763 5.886567 3.815870 47 H 2.672599 8.958692 7.704849 9.070989 8.136027 48 H 2.673289 8.038520 6.602094 8.237516 6.064622 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115726 4.659054 2.402310 0.000000 40 H 4.978535 6.192726 6.007488 4.954014 0.000000 41 H 4.495356 6.265498 4.738741 2.502602 4.302423 42 H 6.196415 7.013967 4.498289 5.230508 4.220460 43 H 6.849893 5.676921 6.556544 8.259590 9.368174 44 H 7.089116 8.242354 3.652964 4.475307 6.711772 45 H 7.968166 6.712055 7.407124 9.221831 11.202932 46 H 5.510549 4.979352 4.222129 5.847604 9.407382 47 H 9.698078 8.517411 8.749444 10.635285 13.285134 48 H 7.819022 7.243639 6.302747 7.904247 11.831330 41 42 43 44 45 41 H 0.000000 42 H 5.995972 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422335 4.165623 9.274280 0.000000 45 H 11.588949 9.326883 2.285498 10.236669 0.000000 46 H 8.331787 7.907960 4.774913 7.380440 4.298010 47 H 13.104226 11.229847 4.720161 11.421558 2.460728 48 H 10.349791 10.106320 6.331254 8.969528 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572892974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029925790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2445 930. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000859 -0.000001350 -0.000001185 2 9 0.000000541 -0.000000820 0.000000626 3 9 -0.000000718 0.000000898 0.000001906 4 8 -0.000000459 0.000000616 0.000000361 5 7 0.000000069 -0.000000297 0.000001929 6 7 -0.000000048 -0.000000180 -0.000001046 7 7 -0.000000075 -0.000000052 0.000001921 8 7 0.000000178 -0.000000478 0.000002950 9 7 -0.000000578 0.000000680 -0.000002457 10 6 -0.000000159 -0.000000019 0.000000573 11 6 0.000000112 -0.000000101 -0.000000502 12 6 0.000000468 -0.000000523 0.000000872 13 6 -0.000000268 0.000000312 0.000000700 14 6 -0.000000379 0.000000438 -0.000001010 15 6 0.000000279 -0.000000564 -0.000000863 16 6 0.000000366 -0.000000139 0.000000965 17 6 -0.000000442 0.000000995 0.000001331 18 6 0.000000388 -0.000000630 -0.000001363 19 6 0.000000030 0.000000019 0.000001385 20 6 -0.000000735 0.000001213 0.000001403 21 6 0.000000826 -0.000000605 0.000002470 22 6 0.000000813 -0.000001375 -0.000001376 23 6 -0.000000255 0.000000722 0.000001673 24 6 0.000000165 -0.000000360 -0.000001682 25 6 0.000000031 0.000000581 0.000003147 26 6 0.000000531 -0.000000762 -0.000002080 27 6 -0.000000268 0.000000364 -0.000001461 28 6 0.000000220 -0.000000467 -0.000002430 29 6 -0.000000332 0.000000595 -0.000001522 30 6 -0.000000160 0.000000199 -0.000002099 31 6 -0.000000563 0.000000430 -0.000002204 32 1 0.000000381 -0.000000524 -0.000000507 33 1 0.000000425 -0.000000599 0.000000705 34 1 0.000000693 -0.000000999 0.000000764 35 1 -0.000000616 0.000000847 -0.000001040 36 1 -0.000000490 0.000000718 -0.000000749 37 1 -0.000000268 0.000000287 -0.000001681 38 1 -0.000000384 0.000000718 0.000000980 39 1 -0.000000864 0.000001363 0.000000995 40 1 0.000000305 -0.000000364 0.000001460 41 1 -0.000001105 0.000001750 0.000001641 42 1 0.000000825 -0.000001031 0.000002298 43 1 0.000001141 -0.000001768 -0.000001681 44 1 -0.000000296 0.000000660 0.000003261 45 1 0.000000743 -0.000001339 -0.000002265 46 1 -0.000000486 0.000000649 -0.000001058 47 1 0.000000398 -0.000000841 -0.000002652 48 1 -0.000000840 0.000001132 -0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.27D-11 DEPred=-6.07D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.14590842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 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D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.051311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645150 2.625603 2 9 0 -3.560379 -0.997013 1.758472 3 9 0 -6.956544 -0.901352 -1.468925 4 8 0 -0.770054 0.266314 -1.211796 5 7 0 -2.127405 1.985371 0.758420 6 7 0 1.553461 -1.072890 0.258506 7 7 0 -1.847146 2.694278 -0.356597 8 7 0 -3.715108 3.485911 0.629568 9 7 0 8.604791 0.948132 -1.738045 10 6 0 -1.495739 -0.219751 -0.106958 11 6 0 -0.874994 -1.587793 0.300832 12 6 0 -1.371143 0.792302 1.060027 13 6 0 -2.971509 -0.418704 -0.465823 14 6 0 -0.802834 -2.540075 -0.894113 15 6 0 0.486433 -1.413604 0.912340 16 6 0 -3.933700 -0.792072 0.472938 17 6 0 -3.419124 -0.218014 -1.772633 18 6 0 2.652039 -0.969282 1.079842 19 6 0 -5.274921 -0.960541 0.168023 20 6 0 -4.754768 -0.376502 -2.130775 21 6 0 -3.248256 2.459388 1.322234 22 6 0 2.407036 -1.242441 2.403200 23 6 0 -5.662754 -0.745291 -1.148027 24 6 0 3.938452 -0.572860 0.494680 25 6 0 -2.827833 3.582711 -0.387847 26 6 0 5.135992 -0.650164 1.222190 27 6 0 3.975490 -0.100810 -0.826428 28 6 0 6.337637 -0.258630 0.653755 29 6 0 5.171997 0.291908 -1.406218 30 6 0 6.360791 0.216253 -0.666389 31 6 0 7.597630 0.619500 -1.257407 32 1 0 -1.535690 -2.012695 1.063693 33 1 0 -0.318975 1.059878 1.182444 34 1 0 -1.749372 0.384436 1.996071 35 1 0 -0.130773 -2.138371 -1.653795 36 1 0 -1.793462 -2.675404 -1.336219 37 1 0 -0.427961 -3.516457 -0.576248 38 1 0 -0.979128 1.217302 -1.286391 39 1 0 -2.687003 0.064185 -2.521126 40 1 0 -5.989051 -1.246839 0.931401 41 1 0 -5.092940 -0.218780 -3.149153 42 1 0 -3.672742 2.036742 2.221827 43 1 0 3.089899 -1.218589 3.241061 44 1 0 -2.894407 4.325745 -1.170381 45 1 0 5.135254 -1.030846 2.238650 46 1 0 3.048560 -0.045053 -1.387203 47 1 0 7.260736 -0.322638 1.220832 48 1 0 5.194263 0.659076 -2.427334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550907 4.266662 6.300970 0.000000 5 N 4.998596 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329823 8.685254 3.058427 4.811616 7 N 5.874090 4.586318 6.346005 2.790430 1.350688 8 N 7.092977 4.625470 5.844541 4.736008 2.188384 9 N 9.346483 12.806271 15.673167 9.414326 11.067440 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594516 2.912427 6.360879 2.408143 1.444407 13 C 4.996171 2.372487 4.137592 2.423248 2.826811 14 C 3.952454 4.125688 6.394058 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737267 3.325417 17 C 6.230564 3.618770 3.615596 2.750760 3.595786 18 C 2.537307 6.249436 9.941112 4.299886 5.628177 19 C 6.549093 2.338913 2.347544 4.868563 4.351302 20 C 7.389892 4.115561 2.358248 4.139526 4.563872 21 C 5.881059 3.497775 5.730318 4.168017 1.341225 22 C 1.713114 6.007158 10.138359 5.043653 5.803897 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616399 11.075405 5.078021 6.588530 25 C 7.018642 5.110497 6.190461 3.988964 2.087109 26 C 4.704941 8.719792 12.390910 6.453340 7.740676 27 C 4.966000 8.017119 10.980120 4.775298 6.641477 28 C 6.079131 9.986808 13.477913 7.367165 8.758050 29 C 6.285008 9.377152 12.187261 5.945286 7.799663 30 C 6.760637 10.285017 13.388223 7.151847 8.786884 31 C 8.185518 11.670895 14.634949 8.375258 10.025241 32 H 2.798282 2.369323 6.085631 3.310276 4.053128 33 H 3.249196 3.881921 7.411715 2.562343 2.075271 34 H 3.285828 2.290109 6.385460 3.356103 2.058563 35 H 4.398226 4.970761 6.939420 2.527163 5.177893 36 H 4.823022 3.939049 5.460979 3.117138 5.120728 37 H 3.893252 4.648715 7.089291 3.851013 5.910969 38 H 5.148877 4.564783 6.344409 0.976553 2.467736 39 H 6.424232 4.494874 4.502041 2.330214 3.841814 40 H 6.966787 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600403 4.761934 5.377900 42 H 5.774134 3.070992 5.747818 4.832161 2.128911 43 H 2.450280 6.817137 11.100254 6.077179 6.606748 44 H 7.961956 6.111747 6.626660 4.581874 3.128245 45 H 4.438191 8.708946 12.648101 6.961384 8.002178 46 H 4.890283 7.381028 10.042014 3.835301 5.959608 47 H 6.784024 10.855430 14.481049 8.411785 9.678735 48 H 7.108606 9.844153 12.288026 6.099579 8.094127 6 7 8 9 10 6 N 0.000000 7 N 5.112145 0.000000 8 N 6.976974 2.255768 0.000000 9 N 7.602105 10.686459 12.799446 0.000000 10 C 3.187323 2.945738 4.381780 10.297820 0.000000 11 C 2.482803 4.439980 5.823812 10.022687 1.556649 12 C 3.560152 2.418867 3.596525 10.362082 1.549720 13 C 4.629035 3.311613 4.122964 11.725934 1.531752 14 C 3.005543 5.364509 6.864069 10.068923 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498525 4.146863 4.286427 12.850312 2.570504 17 C 5.439020 3.599683 4.424617 12.080382 2.544383 18 C 1.375573 5.977265 7.784090 6.859462 4.378853 19 C 6.829906 5.038112 4.734657 14.139397 3.860907 20 C 6.781399 4.586028 4.859898 13.430812 3.839489 21 C 6.055162 2.199263 1.323437 12.334664 3.505951 22 C 2.314530 6.419681 7.936229 7.769214 4.751678 23 C 7.359308 5.197679 4.985603 14.379799 4.327127 24 C 2.448262 6.698657 8.664225 5.391957 5.478784 25 C 6.425584 1.323645 1.353425 11.809696 4.038823 26 C 3.733887 7.902030 9.787762 4.832195 6.777297 27 C 2.826348 6.475827 8.609865 4.833400 5.519613 28 C 4.869043 8.759632 10.727528 3.509554 7.870323 29 C 4.210438 7.492760 9.660575 3.510671 6.812384 30 C 5.062385 8.579440 10.672108 2.592225 7.888480 31 C 6.457101 9.711846 11.821803 1.163351 9.204196 32 H 3.327824 4.926441 5.930682 10.929116 2.141651 33 H 2.984691 2.715735 4.210110 9.390173 2.164436 34 H 4.006449 3.298482 3.917984 11.021346 2.202749 35 H 2.762027 5.289911 7.049380 9.265186 2.817258 36 H 4.038947 5.458573 6.746765 11.018854 2.762237 37 H 3.254822 6.374603 7.828951 10.142630 3.496949 38 H 3.747758 1.949212 4.037706 9.598330 1.929526 39 H 5.196232 3.508267 4.763620 11.353378 2.707016 40 H 7.574466 5.860608 5.259357 14.997469 4.724718 41 H 7.517732 5.178750 5.468262 13.819578 4.711136 42 H 6.390433 3.226984 2.153410 12.946176 3.905681 43 H 3.358199 7.254521 8.675271 7.739523 5.764979 44 H 7.139363 2.102542 2.149113 11.998419 4.873261 45 H 4.092918 8.328611 10.065741 5.636324 7.080241 46 H 2.449516 5.703860 7.891912 5.655193 4.724426 47 H 5.836261 9.723352 11.632875 3.489454 8.857170 48 H 4.844469 7.616523 9.834253 3.491472 7.135306 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837534 4.485193 17 C 3.556423 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826875 20 C 4.736305 4.795439 2.440053 4.672062 6.148684 21 C 4.801594 2.524179 3.399580 5.990568 5.395923 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519528 24 C 4.923101 5.511359 6.978101 5.317750 3.577391 25 C 5.569736 3.464775 4.004752 6.468804 6.134982 26 C 6.153048 6.667069 8.284597 6.581805 4.721997 27 C 5.197021 5.739585 6.963612 5.365349 4.113424 28 C 7.342566 7.790687 9.377595 7.654228 5.969709 29 C 6.558460 7.010381 8.228366 6.631816 5.499000 30 C 7.519752 7.943245 9.356026 7.678979 6.297372 31 C 8.893009 9.264947 10.649469 8.982354 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088848 2.863490 4.219225 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728801 39 H 3.738429 3.884109 2.130352 3.602699 4.903391 40 H 5.164053 5.049725 3.426894 5.648169 6.477659 41 H 5.618510 5.708875 3.426470 5.373884 7.003765 42 H 4.965367 2.862825 3.707344 6.236402 5.560430 43 H 4.949913 5.357376 7.149928 5.830896 3.498429 44 H 6.419690 4.447502 4.797097 7.182652 6.979107 45 H 6.339433 6.859025 8.567876 6.881341 4.849447 46 H 4.541342 5.120925 6.101622 4.615356 3.704771 47 H 8.284752 8.705072 10.370771 8.626191 6.868520 48 H 7.023331 7.435320 8.466934 6.967819 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616019 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391880 8.094457 2.428196 0.000000 21 C 3.429742 4.095836 6.828471 4.139503 4.715412 22 C 6.643319 7.240937 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707175 1.467795 9.227309 9.083151 25 C 4.593759 4.088125 7.273496 5.190219 4.735635 26 C 9.101695 9.074455 2.508410 10.468750 10.447220 27 C 8.044966 7.455827 2.477827 9.343349 8.831462 28 C 10.286770 10.054024 3.777593 11.643888 11.437174 29 C 9.360554 8.614038 3.757829 10.638843 9.975591 30 C 10.406312 9.851857 4.267277 11.724798 11.227262 31 C 11.745561 11.060549 5.696124 13.047259 12.423225 32 H 2.754880 3.848759 4.315790 3.986365 4.821226 33 H 4.123028 4.469498 3.599298 5.447251 5.719866 34 H 2.911254 4.165831 4.695151 4.192877 5.161617 35 H 4.560458 3.809875 4.072295 5.582882 4.971220 36 H 3.376478 2.978590 5.339540 4.162218 3.832180 37 H 4.562156 4.610652 4.326331 5.529888 5.567507 38 H 3.982753 2.872307 4.854439 5.031120 4.184334 39 H 3.354377 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.336001 4.593904 7.095292 3.970994 5.093100 43 H 7.561440 8.276814 2.219176 8.915176 9.544869 44 H 5.474731 4.613435 7.991488 5.950042 5.147273 45 H 9.242331 9.483062 2.740982 10.614338 10.832016 46 H 7.264305 6.481467 2.664158 8.516877 7.845679 47 H 11.229209 11.091942 4.655976 12.595953 12.474314 48 H 9.686956 8.682646 4.627605 10.907009 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711895 8.830622 0.000000 24 C 7.843988 2.536931 9.742246 0.000000 25 C 2.088776 7.646953 5.229364 7.989383 0.000000 26 C 8.942871 3.031959 11.056215 1.403336 9.161439 27 C 7.959514 3.767474 9.665119 1.403399 7.748927 28 C 9.986183 4.413396 12.144655 2.424900 9.992331 29 C 9.112798 4.950849 10.887345 2.425463 8.709980 30 C 10.065786 5.213668 12.071543 2.799733 9.789863 31 C 11.299247 6.618847 13.330881 4.228607 10.873225 32 H 4.795753 4.234697 4.850843 5.688860 5.923273 33 H 3.249439 3.771214 6.102926 4.611349 3.889070 34 H 2.646911 4.481987 5.145503 5.960027 4.132204 35 H 6.301971 4.868508 5.727066 4.860592 6.450391 36 H 5.962372 5.803518 4.328067 6.373987 6.413527 37 H 6.875247 4.699517 5.950575 5.373752 7.496203 38 H 3.673777 5.579384 5.080086 5.528063 3.133727 39 H 4.563268 7.204547 3.375758 7.307364 4.117127 40 H 4.626102 8.524112 2.163803 9.959934 5.921002 41 H 5.528901 9.387552 2.146254 9.745200 5.216019 42 H 1.080780 6.910111 4.801643 8.229418 3.148696 43 H 7.575066 1.081149 9.802909 2.946119 8.440438 44 H 3.133947 8.478235 5.777512 8.570690 1.081153 45 H 9.127146 2.741354 11.320251 2.164144 9.570483 46 H 7.298162 4.026468 8.742684 2.147550 6.977921 47 H 10.871470 5.079610 13.145597 3.409910 10.937039 48 H 9.411509 5.892236 11.021963 3.410703 8.778449 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811237 6.131962 8.076761 7.510308 8.385451 33 H 5.716860 4.881106 6.806502 6.118965 6.982060 34 H 7.005536 6.401250 8.222838 7.712943 8.537664 35 H 6.182626 4.658067 7.120291 5.838401 6.975645 36 H 7.659268 6.337920 8.712954 7.571490 8.677683 37 H 6.512111 5.578496 7.609183 6.822905 7.747800 38 H 6.868413 5.147545 7.712172 6.221499 7.433768 39 H 8.701837 6.876630 9.572263 7.940955 9.237194 40 H 11.144827 10.183095 12.369353 11.506572 12.538427 41 H 11.132196 9.361911 12.046651 10.424373 11.727801 42 H 9.263505 8.506258 10.389190 9.717848 10.598478 43 H 2.930093 4.310240 4.261863 5.311679 5.293928 44 H 9.745326 8.179742 10.467789 9.021881 10.139064 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295748 3.306842 0.000000 34 H 9.899839 2.580935 1.778833 0.000000 35 H 8.215302 3.061753 4.278841 4.722917 0.000000 36 H 9.952649 2.503040 4.740265 4.524237 1.775893 37 H 9.054293 2.485512 4.903847 4.855915 1.774415 38 H 8.597615 4.033056 2.560416 3.472967 3.480695 39 H 10.376851 4.299986 4.507261 4.624585 3.483939 40 H 13.887837 4.520671 6.126478 4.665775 6.465098 41 H 12.858148 5.798296 6.571792 6.165764 5.526665 42 H 11.880022 4.722944 3.644493 2.545670 6.708022 43 H 6.628305 5.173742 4.587999 5.247688 5.931134 44 H 11.127743 6.856604 4.778548 5.183767 7.046713 45 H 4.583596 6.844417 5.935934 7.032776 6.641444 46 H 4.599186 5.558224 4.377699 5.886523 3.815916 47 H 2.672599 8.958688 7.704859 9.070997 8.136017 48 H 2.673288 8.038525 6.602040 8.237475 6.064658 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115729 4.659058 2.402309 0.000000 40 H 4.978541 6.192729 6.007489 4.954014 0.000000 41 H 4.495362 6.265504 4.738741 2.502602 4.302423 42 H 6.196426 7.013975 4.498292 5.230513 4.220473 43 H 6.849892 5.676917 6.556551 8.259595 9.368172 44 H 7.089123 8.242359 3.652967 4.475312 6.711781 45 H 7.968147 6.712024 7.407141 9.221836 11.202933 46 H 5.510583 4.979407 4.222082 5.847598 9.407371 47 H 9.698068 8.517397 8.749454 10.635290 13.285134 48 H 7.819053 7.243686 6.302707 7.904242 11.831319 41 42 43 44 45 41 H 0.000000 42 H 5.995980 0.000000 43 H 10.430403 7.574254 0.000000 44 H 5.422342 4.165623 9.274285 0.000000 45 H 11.588952 9.326905 2.285509 10.236699 0.000000 46 H 8.331787 7.907899 4.774905 7.380362 4.298010 47 H 13.104231 11.229853 4.720163 11.421571 2.460729 48 H 10.349792 10.106256 6.331246 8.969446 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573178546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030211713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2422 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2266 83. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000922 -0.000001473 -0.000000973 2 9 0.000000667 -0.000000881 0.000000886 3 9 -0.000000261 0.000000940 0.000002027 4 8 -0.000000326 0.000000654 0.000000533 5 7 0.000000602 -0.000000429 0.000001650 6 7 0.000000209 -0.000000189 -0.000001134 7 7 -0.000000006 0.000000575 0.000002261 8 7 0.000000487 0.000000018 0.000003393 9 7 -0.000000537 0.000000704 -0.000002464 10 6 0.000000106 0.000000211 0.000000234 11 6 0.000000031 -0.000000225 -0.000000523 12 6 0.000000315 -0.000000579 0.000000963 13 6 -0.000000019 0.000000285 0.000001004 14 6 -0.000000333 0.000000521 -0.000001038 15 6 0.000000337 -0.000000413 -0.000000893 16 6 -0.000000105 -0.000000197 0.000000948 17 6 -0.000000796 0.000000984 0.000000808 18 6 0.000000322 -0.000000667 -0.000001436 19 6 0.000000064 0.000000024 0.000001298 20 6 -0.000000723 0.000001208 0.000001545 21 6 0.000000135 -0.000000654 0.000002362 22 6 0.000000782 -0.000001258 -0.000001535 23 6 -0.000000606 0.000000699 0.000001520 24 6 0.000000173 -0.000000373 -0.000001577 25 6 -0.000000130 -0.000000169 0.000002480 26 6 0.000000319 -0.000000778 -0.000002077 27 6 -0.000000281 0.000000278 -0.000001374 28 6 0.000000241 -0.000000525 -0.000002222 29 6 -0.000000569 0.000000601 -0.000001692 30 6 -0.000000216 0.000000187 -0.000002045 31 6 -0.000000347 0.000000463 -0.000002310 32 1 0.000000267 -0.000000546 -0.000000471 33 1 0.000000476 -0.000000659 0.000000663 34 1 0.000000733 -0.000001021 0.000000916 35 1 -0.000000610 0.000000854 -0.000001047 36 1 -0.000000541 0.000000731 -0.000000753 37 1 -0.000000274 0.000000303 -0.000001639 38 1 -0.000000452 0.000000625 0.000001017 39 1 -0.000000857 0.000001371 0.000000971 40 1 0.000000302 -0.000000352 0.000001422 41 1 -0.000001056 0.000001745 0.000001706 42 1 0.000000839 -0.000001156 0.000002415 43 1 0.000001052 -0.000001791 -0.000001676 44 1 -0.000000291 0.000000674 0.000003308 45 1 0.000000777 -0.000001260 -0.000002316 46 1 -0.000000464 0.000000623 -0.000001044 47 1 0.000000439 -0.000000805 -0.000002647 48 1 -0.000000798 0.000001121 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001114 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 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= -3.32D-11 DEPred=-1.05D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.07500170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 -0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 -0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 -0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12567 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 -0.00001 -0.00001 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 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-3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.798441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645133 2.625602 2 9 0 -3.560383 -0.997024 1.758465 3 9 0 -6.956535 -0.901357 -1.468946 4 8 0 -0.770051 0.266339 -1.211780 5 7 0 -2.127419 1.985370 0.758446 6 7 0 1.553466 -1.072887 0.258503 7 7 0 -1.847159 2.694291 -0.356563 8 7 0 -3.715140 3.485892 0.629593 9 7 0 8.604805 0.948085 -1.738063 10 6 0 -1.495739 -0.219740 -0.106951 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371151 0.792303 1.060044 13 6 0 -2.971507 -0.418696 -0.465823 14 6 0 -0.802827 -2.540055 -0.894125 15 6 0 0.486436 -1.413595 0.912337 16 6 0 -3.933701 -0.792076 0.472930 17 6 0 -3.419117 -0.217999 -1.772634 18 6 0 2.652043 -0.969275 1.079840 19 6 0 -5.274919 -0.960550 0.168009 20 6 0 -4.754759 -0.376491 -2.130783 21 6 0 -3.248283 2.459368 1.322253 22 6 0 2.407036 -1.242426 2.403199 23 6 0 -5.662747 -0.745292 -1.148042 24 6 0 3.938457 -0.572862 0.494677 25 6 0 -2.827860 3.582709 -0.387816 26 6 0 5.135990 -0.650113 1.222205 27 6 0 3.975505 -0.100872 -0.826453 28 6 0 6.337637 -0.258591 0.653766 29 6 0 5.172015 0.291834 -1.406248 30 6 0 6.360800 0.216229 -0.666401 31 6 0 7.597642 0.619463 -1.257422 32 1 0 -1.535686 -2.012694 1.063685 33 1 0 -0.318985 1.059884 1.182464 34 1 0 -1.749378 0.384427 1.996085 35 1 0 -0.130767 -2.138343 -1.653805 36 1 0 -1.793455 -2.675383 -1.336233 37 1 0 -0.427951 -3.516438 -0.576269 38 1 0 -0.979132 1.217326 -1.286369 39 1 0 -2.686995 0.064209 -2.521123 40 1 0 -5.989051 -1.246856 0.931381 41 1 0 -5.092927 -0.218764 -3.149162 42 1 0 -3.672770 2.036708 2.221839 43 1 0 3.089897 -1.218573 3.241062 44 1 0 -2.894436 4.325749 -1.170344 45 1 0 5.135245 -1.030743 2.238685 46 1 0 3.048582 -0.045153 -1.387241 47 1 0 7.260729 -0.322559 1.220858 48 1 0 5.194288 0.658954 -2.427380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550895 4.266661 6.300971 0.000000 5 N 4.998582 3.456602 6.051020 2.946067 0.000000 6 N 2.562269 5.329831 8.685253 3.058429 4.811631 7 N 5.874075 4.586315 6.346007 2.790432 1.350688 8 N 7.092964 4.625455 5.844525 4.736003 2.188384 9 N 9.346485 12.806286 15.673167 9.414333 11.067482 10 C 3.817426 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594502 2.912425 6.360880 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952461 4.125687 6.394050 2.824504 4.996499 15 C 1.749860 4.155263 7.831393 2.985433 4.290558 16 C 5.230960 1.354242 3.594490 3.737268 3.325414 17 C 6.230560 3.618770 3.615595 2.750762 3.595788 18 C 2.537307 6.249443 9.941112 4.299882 5.628186 19 C 6.549094 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358247 4.139528 4.563874 21 C 5.881047 3.497760 5.730305 4.168013 1.341226 22 C 1.713114 6.007162 10.138358 5.043642 5.803892 23 C 7.500753 3.595982 1.342097 4.996593 4.856929 24 C 3.976587 7.616409 11.075404 5.078021 6.588549 25 C 7.018628 5.110486 6.190449 3.988960 2.087109 26 C 4.704941 8.719795 12.390907 6.453332 7.740669 27 C 4.966002 8.017138 10.980122 4.775314 6.641536 28 C 6.079132 9.986813 13.477910 7.367160 8.758053 29 C 6.285010 9.377171 12.187262 5.945302 7.799724 30 C 6.760638 10.285030 13.388223 7.151852 8.786917 31 C 8.185520 11.670910 14.634948 8.375265 10.025280 32 H 2.798284 2.369326 6.085631 3.310276 4.053126 33 H 3.249181 3.881921 7.411715 2.562339 2.075272 34 H 3.285814 2.290112 6.385466 3.356103 2.058564 35 H 4.398231 4.970760 6.939410 2.527165 5.177893 36 H 4.823027 3.939045 5.460969 3.117141 5.120726 37 H 3.893264 4.648716 7.089283 3.851014 5.910969 38 H 5.148866 4.564780 6.344407 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330217 3.841817 40 H 6.966790 2.577773 2.610932 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377903 42 H 5.774122 3.070973 5.747803 4.832155 2.128911 43 H 2.450278 6.817140 11.100252 6.077167 6.606740 44 H 7.961941 6.111736 6.626648 4.581871 3.128245 45 H 4.438191 8.708943 12.648099 6.961368 8.002145 46 H 4.890285 7.381053 10.042018 3.835332 5.959697 47 H 6.784024 10.855432 14.481045 8.411775 9.678723 48 H 7.108608 9.844177 12.288029 6.099604 8.094211 6 7 8 9 10 6 N 0.000000 7 N 5.112160 0.000000 8 N 6.976989 2.255768 0.000000 9 N 7.602104 10.686503 12.799504 0.000000 10 C 3.187329 2.945739 4.381774 10.297831 0.000000 11 C 2.482803 4.439981 5.823806 10.022685 1.556649 12 C 3.560166 2.418867 3.596525 10.362112 1.549720 13 C 4.629038 3.311613 4.122952 11.725941 1.531752 14 C 3.005536 5.364511 6.864060 10.068907 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286411 12.850322 2.570504 17 C 5.439020 3.599687 4.424606 12.080383 2.544383 18 C 1.375573 5.977273 7.784102 6.859462 4.378855 19 C 6.829909 5.038112 4.734640 14.139404 3.860908 20 C 6.781397 4.586032 4.859885 13.430811 3.839489 21 C 6.055177 2.199263 1.323437 12.334715 3.505945 22 C 2.314529 6.419673 7.936227 7.769217 4.751673 23 C 7.359308 5.197680 4.985587 14.379802 4.327128 24 C 2.448262 6.698675 8.664250 5.391958 5.478790 25 C 6.425598 1.323645 1.353426 11.809751 4.038817 26 C 3.733891 7.902020 9.787759 4.832195 6.777293 27 C 2.826343 6.475890 8.609934 4.833400 5.519631 28 C 4.869045 8.759633 10.727537 3.509554 7.870322 29 C 4.210434 7.492826 9.660651 3.510672 6.812402 30 C 5.062384 8.579475 10.672154 2.592225 7.888489 31 C 6.457100 9.711886 11.821856 1.163351 9.204207 32 H 3.327824 4.926441 5.930674 10.929115 2.141651 33 H 2.984708 2.715734 4.210113 9.390207 2.164435 34 H 4.006461 3.298482 3.917985 11.021373 2.202751 35 H 2.762021 5.289913 7.049372 9.265169 2.817257 36 H 4.038942 5.458574 6.746751 11.018838 2.762237 37 H 3.254812 6.374604 7.828942 10.142604 3.496949 38 H 3.747767 1.949214 4.037702 9.598352 1.929525 39 H 5.196231 3.508272 4.763613 11.353377 2.707017 40 H 7.574470 5.860607 5.259340 14.997478 4.724718 41 H 7.517728 5.178755 5.468250 13.819573 4.711136 42 H 6.390446 3.226984 2.153410 12.946226 3.905673 43 H 3.358199 7.254511 8.675268 7.739529 5.764973 44 H 7.139377 2.102542 2.149113 11.998478 4.873256 45 H 4.092925 8.328575 10.065708 5.636323 7.080231 46 H 2.449506 5.703958 7.892011 5.655194 4.724455 47 H 5.836264 9.723337 11.632867 3.489454 8.857166 48 H 4.844463 7.616617 9.834356 3.491473 7.135331 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837531 4.485195 17 C 3.556421 3.638536 1.395847 3.606757 4.887931 18 C 3.664611 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826876 20 C 4.736302 4.795441 2.440053 4.672055 6.148682 21 C 4.801589 2.524179 3.399569 5.990560 5.395924 22 C 3.912919 4.496541 6.151305 4.781151 2.437350 23 C 5.072635 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511375 6.978104 5.317743 3.577390 25 C 5.569732 3.464774 4.004742 6.468797 6.134982 26 C 6.153052 6.667064 8.284594 6.581814 4.721999 27 C 5.197016 5.739631 6.963623 5.365319 4.113422 28 C 7.342568 7.790690 9.377595 7.654232 5.969711 29 C 6.558455 7.010426 8.228378 6.631787 5.498997 30 C 7.519751 7.943270 9.356031 7.678965 6.297372 31 C 8.893007 9.264975 10.649475 8.982339 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184003 2.615295 34 H 2.743732 1.088849 2.863494 4.219226 3.066962 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738428 3.884112 2.130352 3.602694 4.903388 40 H 5.164054 5.049726 3.426894 5.648164 6.477662 41 H 5.618508 5.708878 3.426470 5.373876 7.003762 42 H 4.965359 2.862824 3.707331 6.236390 5.560430 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419686 4.447501 4.797087 7.182645 6.979107 45 H 6.339441 6.859000 8.567870 6.881367 4.849453 46 H 4.541332 5.120993 6.101641 4.615305 3.704765 47 H 8.284756 8.705064 10.370767 8.626203 6.868522 48 H 7.023324 7.435381 8.466950 6.967776 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616023 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095828 6.828484 4.139489 4.715402 22 C 6.643320 7.240932 1.373287 8.005496 8.520454 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875239 7.707174 1.467794 9.227314 9.083149 25 C 4.593747 4.088116 7.273507 5.190206 4.735624 26 C 9.101695 9.074450 2.508411 10.468750 10.447215 27 C 8.044980 7.455832 2.477827 9.343359 8.831464 28 C 10.286772 10.054020 3.777593 11.643890 11.437170 29 C 9.360567 8.614042 3.757829 10.638852 9.975592 30 C 10.406320 9.851857 4.267277 11.724803 11.227261 31 C 11.745571 11.060550 5.696124 13.047265 12.423224 32 H 2.754882 3.848759 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599308 5.447253 5.719866 34 H 2.911259 4.165837 4.695159 4.192883 5.161623 35 H 4.560454 3.809867 4.072292 5.582876 4.971210 36 H 3.376473 2.978583 5.339538 4.162210 3.832171 37 H 4.562154 4.610647 4.326326 5.529884 5.567499 38 H 3.982751 2.872306 4.854441 5.031118 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335984 4.593894 7.095304 3.970977 5.093088 43 H 7.561440 8.276809 2.219177 8.915177 9.544865 44 H 5.474720 4.613426 7.991497 5.950029 5.147262 45 H 9.242328 9.483056 2.740983 10.614336 10.832011 46 H 7.264324 6.481476 2.664157 8.516890 7.845684 47 H 11.229208 11.091936 4.655977 12.595952 12.474308 48 H 9.686974 8.682654 4.627605 10.907022 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844012 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229352 7.989405 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161433 27 C 7.959578 3.767478 9.665124 1.403399 7.748996 28 C 9.986192 4.413396 12.144654 2.424900 9.992337 29 C 9.112866 4.950852 10.887349 2.425464 8.710055 30 C 10.065828 5.213671 12.071545 2.799734 9.789906 31 C 11.299294 6.618849 13.330883 4.228608 10.873276 32 H 4.795746 4.234698 4.850843 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611368 3.889072 34 H 2.646912 4.481983 5.145509 5.960041 4.132204 35 H 6.301965 4.868510 5.727058 4.860585 6.450385 36 H 5.962359 5.803520 4.328058 6.373981 6.413517 37 H 6.875238 4.699522 5.950568 5.373740 7.496196 38 H 3.673775 5.579375 5.080084 5.528072 3.133724 39 H 4.563263 7.204540 3.375758 7.307361 4.117121 40 H 4.626088 8.524116 2.163803 9.959940 5.920989 41 H 5.528892 9.387547 2.146254 9.745196 5.216009 42 H 1.080780 6.910112 4.801629 8.229442 3.148697 43 H 7.575064 1.081149 9.802908 2.946121 8.440433 44 H 3.133947 8.478230 5.777500 8.570712 1.081153 45 H 9.127116 2.741349 11.320249 2.164144 9.570448 46 H 7.298252 4.026472 8.742692 2.147549 6.978022 47 H 10.871464 5.079609 13.145594 3.409910 10.937028 48 H 9.411601 5.892241 11.021970 3.410703 8.778554 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385451 33 H 5.716854 4.881162 6.806505 6.119020 6.982090 34 H 7.005530 6.401291 8.222840 7.712983 8.537687 35 H 6.182636 4.658033 7.120295 5.838368 6.975631 36 H 7.659277 6.337893 8.712958 7.571462 8.677671 37 H 6.512124 5.578451 7.609187 6.822860 7.747778 38 H 6.868406 5.147582 7.712170 6.221536 7.433785 39 H 8.701831 6.876633 9.572257 7.940957 9.237192 40 H 11.144829 10.183106 12.369356 11.506584 12.538435 41 H 11.132190 9.361909 12.046644 10.424370 11.727796 42 H 9.263505 8.506318 10.389200 9.717912 10.598518 43 H 2.930090 4.310248 4.261864 5.311688 5.293933 44 H 9.745319 8.179812 10.467795 9.021959 10.139108 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295781 3.306842 0.000000 34 H 9.899865 2.580934 1.778833 0.000000 35 H 8.215286 3.061753 4.278843 4.722919 0.000000 36 H 9.952634 2.503039 4.740265 4.524237 1.775893 37 H 9.054269 2.485512 4.903849 4.855916 1.774415 38 H 8.597635 4.033055 2.560414 3.472968 3.480696 39 H 10.376850 4.299987 4.507261 4.624590 3.483931 40 H 13.887845 4.520672 6.126479 4.665781 6.465093 41 H 12.858143 5.798295 6.571792 6.165771 5.526654 42 H 11.880068 4.722933 3.644497 2.545669 6.708013 43 H 6.628311 5.173742 4.587991 5.247681 5.931136 44 H 11.127796 6.856599 4.778549 5.183768 7.046707 45 H 4.583595 6.844426 5.935903 7.032751 6.641470 46 H 4.599187 5.558216 4.377784 5.886582 3.815856 47 H 2.672599 8.958693 7.704848 9.070989 8.136030 48 H 2.673289 8.038518 6.602112 8.237530 6.064610 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659053 2.402310 0.000000 40 H 4.978533 6.192725 6.007487 4.954014 0.000000 41 H 4.495354 6.265495 4.738740 2.502601 4.302423 42 H 6.196410 7.013963 4.498288 5.230506 4.220455 43 H 6.849894 5.676923 6.556542 8.259588 9.368176 44 H 7.089114 8.242352 3.652964 4.475306 6.711768 45 H 7.968171 6.712063 7.407120 9.221829 11.202933 46 H 5.510538 4.979335 4.222145 5.847606 9.407386 47 H 9.698080 8.517414 8.749443 10.635283 13.285135 48 H 7.819012 7.243623 6.302761 7.904248 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422332 4.165623 9.274279 0.000000 45 H 11.588947 9.326878 2.285495 10.236662 0.000000 46 H 8.331787 7.907981 4.774915 7.380467 4.298010 47 H 13.104223 11.229849 4.720160 11.421558 2.460728 48 H 10.349789 10.106342 6.331256 8.969559 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572626674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029659349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2451 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000817 -0.000001319 -0.000001170 2 9 0.000000529 -0.000000821 0.000000609 3 9 -0.000000757 0.000000891 0.000001897 4 8 -0.000000464 0.000000616 0.000000280 5 7 0.000000061 -0.000000281 0.000001883 6 7 0.000000025 -0.000000159 -0.000000958 7 7 -0.000000150 -0.000000183 0.000001771 8 7 0.000000066 -0.000000575 0.000002732 9 7 -0.000000605 0.000000675 -0.000002447 10 6 -0.000000126 -0.000000058 0.000000657 11 6 0.000000111 -0.000000075 -0.000000518 12 6 0.000000498 -0.000000489 0.000000850 13 6 -0.000000231 0.000000334 0.000000654 14 6 -0.000000385 0.000000394 -0.000000999 15 6 0.000000278 -0.000000600 -0.000000889 16 6 0.000000350 -0.000000173 0.000001089 17 6 -0.000000494 0.000001010 0.000001264 18 6 0.000000345 -0.000000604 -0.000001374 19 6 -0.000000040 0.000000028 0.000001317 20 6 -0.000000801 0.000001186 0.000001452 21 6 0.000000934 -0.000000553 0.000002582 22 6 0.000000878 -0.000001398 -0.000001432 23 6 -0.000000126 0.000000757 0.000001653 24 6 0.000000152 -0.000000366 -0.000001682 25 6 0.000000151 0.000000723 0.000003416 26 6 0.000000495 -0.000000769 -0.000002126 27 6 -0.000000301 0.000000364 -0.000001397 28 6 0.000000192 -0.000000498 -0.000002345 29 6 -0.000000394 0.000000584 -0.000001531 30 6 -0.000000208 0.000000176 -0.000002079 31 6 -0.000000421 0.000000483 -0.000002274 32 1 0.000000374 -0.000000522 -0.000000494 33 1 0.000000419 -0.000000582 0.000000713 34 1 0.000000660 -0.000001035 0.000000764 35 1 -0.000000603 0.000000863 -0.000001048 36 1 -0.000000503 0.000000717 -0.000000754 37 1 -0.000000269 0.000000295 -0.000001685 38 1 -0.000000363 0.000000755 0.000000992 39 1 -0.000000842 0.000001356 0.000001017 40 1 0.000000325 -0.000000366 0.000001478 41 1 -0.000001096 0.000001750 0.000001654 42 1 0.000000790 -0.000001024 0.000002321 43 1 0.000001151 -0.000001762 -0.000001695 44 1 -0.000000299 0.000000642 0.000003261 45 1 0.000000742 -0.000001338 -0.000002258 46 1 -0.000000457 0.000000645 -0.000001066 47 1 0.000000421 -0.000000828 -0.000002653 48 1 -0.000000828 0.000001135 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001117 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 0.000000053 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 1.32D-11 DEPred=-1.80D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.18483697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.422689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645150 2.625602 2 9 0 -3.560379 -0.997016 1.758471 3 9 0 -6.956544 -0.901350 -1.468927 4 8 0 -0.770054 0.266316 -1.211795 5 7 0 -2.127405 1.985370 0.758423 6 7 0 1.553461 -1.072890 0.258505 7 7 0 -1.847146 2.694278 -0.356594 8 7 0 -3.715108 3.485911 0.629573 9 7 0 8.604792 0.948130 -1.738046 10 6 0 -1.495739 -0.219751 -0.106958 11 6 0 -0.874994 -1.587793 0.300830 12 6 0 -1.371143 0.792301 1.060028 13 6 0 -2.971509 -0.418703 -0.465823 14 6 0 -0.802833 -2.540074 -0.894115 15 6 0 0.486433 -1.413605 0.912338 16 6 0 -3.933701 -0.792073 0.472937 17 6 0 -3.419124 -0.218012 -1.772633 18 6 0 2.652039 -0.969282 1.079841 19 6 0 -5.274921 -0.960542 0.168022 20 6 0 -4.754768 -0.376499 -2.130775 21 6 0 -3.248256 2.459387 1.322237 22 6 0 2.407036 -1.242442 2.403199 23 6 0 -5.662754 -0.745290 -1.148028 24 6 0 3.938452 -0.572861 0.494680 25 6 0 -2.827833 3.582711 -0.387842 26 6 0 5.135991 -0.650153 1.222194 27 6 0 3.975492 -0.100822 -0.826432 28 6 0 6.337636 -0.258620 0.653759 29 6 0 5.172000 0.291895 -1.406223 30 6 0 6.360791 0.216251 -0.666390 31 6 0 7.597631 0.619498 -1.257408 32 1 0 -1.535690 -2.012696 1.063691 33 1 0 -0.318975 1.059877 1.182447 34 1 0 -1.749373 0.384433 1.996072 35 1 0 -0.130773 -2.138369 -1.653798 36 1 0 -1.793462 -2.675402 -1.336222 37 1 0 -0.427961 -3.516456 -0.576252 38 1 0 -0.979128 1.217304 -1.286389 39 1 0 -2.687003 0.064188 -2.521126 40 1 0 -5.989051 -1.246841 0.931400 41 1 0 -5.092940 -0.218776 -3.149153 42 1 0 -3.672742 2.036740 2.221830 43 1 0 3.089898 -1.218590 3.241061 44 1 0 -2.894407 4.325746 -1.170375 45 1 0 5.135251 -1.030825 2.238657 46 1 0 3.048564 -0.045074 -1.387210 47 1 0 7.260733 -0.322618 1.220839 48 1 0 5.194266 0.659054 -2.427342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300970 0.000000 5 N 4.998594 3.456608 6.051018 2.946067 0.000000 6 N 2.562269 5.329823 8.685254 3.058427 4.811616 7 N 5.874088 4.586319 6.346005 2.790430 1.350688 8 N 7.092975 4.625471 5.844542 4.736008 2.188384 9 N 9.346484 12.806272 15.673167 9.414326 11.067442 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594514 2.912427 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423248 2.826811 14 C 3.952455 4.125688 6.394058 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249436 9.941112 4.299886 5.628176 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389892 4.115561 2.358248 4.139527 4.563871 21 C 5.881057 3.497777 5.730318 4.168017 1.341225 22 C 1.713114 6.007158 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976587 7.616399 11.075405 5.078021 6.588530 25 C 7.018641 5.110498 6.190461 3.988964 2.087109 26 C 4.704941 8.719791 12.390909 6.453339 7.740671 27 C 4.966001 8.017122 10.980121 4.775301 6.641484 28 C 6.079131 9.986807 13.477912 7.367164 8.758046 29 C 6.285008 9.377154 12.187261 5.945288 7.799671 30 C 6.760637 10.285018 13.388223 7.151848 8.786885 31 C 8.185519 11.670896 14.634949 8.375259 10.025243 32 H 2.798282 2.369323 6.085631 3.310276 4.053128 33 H 3.249194 3.881921 7.411714 2.562344 2.075272 34 H 3.285826 2.290109 6.385459 3.356103 2.058563 35 H 4.398226 4.970761 6.939420 2.527163 5.177893 36 H 4.823022 3.939048 5.460979 3.117138 5.120728 37 H 3.893254 4.648715 7.089291 3.851013 5.910969 38 H 5.148876 4.564783 6.344409 0.976553 2.467736 39 H 6.424232 4.494874 4.502041 2.330214 3.841813 40 H 6.966787 2.577772 2.610933 5.841306 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377900 42 H 5.774132 3.070994 5.747819 4.832161 2.128912 43 H 2.450279 6.817137 11.100253 6.077178 6.606747 44 H 7.961954 6.111748 6.626660 4.581874 3.128245 45 H 4.438191 8.708944 12.648101 6.961381 8.002168 46 H 4.890284 7.381032 10.042015 3.835306 5.959622 47 H 6.784024 10.855429 14.481048 8.411783 9.678728 48 H 7.108606 9.844156 12.288027 6.099583 8.094139 6 7 8 9 10 6 N 0.000000 7 N 5.112146 0.000000 8 N 6.976975 2.255768 0.000000 9 N 7.602105 10.686461 12.799448 0.000000 10 C 3.187324 2.945738 4.381781 10.297820 0.000000 11 C 2.482803 4.439980 5.823812 10.022687 1.556649 12 C 3.560153 2.418867 3.596525 10.362084 1.549720 13 C 4.629036 3.311612 4.122965 11.725934 1.531752 14 C 3.005543 5.364509 6.864070 10.068922 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146863 4.286428 12.850313 2.570504 17 C 5.439020 3.599682 4.424618 12.080382 2.544383 18 C 1.375573 5.977265 7.784089 6.859462 4.378853 19 C 6.829906 5.038112 4.734658 14.139397 3.860908 20 C 6.781399 4.586028 4.859899 13.430812 3.839489 21 C 6.055163 2.199263 1.323437 12.334666 3.505951 22 C 2.314530 6.419680 7.936227 7.769214 4.751677 23 C 7.359308 5.197678 4.985604 14.379800 4.327127 24 C 2.448262 6.698657 8.664225 5.391957 5.478785 25 C 6.425584 1.323645 1.353425 11.809699 4.038823 26 C 3.733888 7.902025 9.787756 4.832195 6.777295 27 C 2.826347 6.475836 8.609874 4.833400 5.519615 28 C 4.869044 8.759628 10.727523 3.509554 7.870321 29 C 4.210437 7.492768 9.660584 3.510671 6.812386 30 C 5.062384 8.579442 10.672110 2.592225 7.888480 31 C 6.457101 9.711848 11.821805 1.163351 9.204197 32 H 3.327824 4.926441 5.930683 10.929116 2.141651 33 H 2.984691 2.715736 4.210110 9.390175 2.164436 34 H 4.006450 3.298482 3.917984 11.021348 2.202749 35 H 2.762027 5.289911 7.049380 9.265185 2.817258 36 H 4.038947 5.458573 6.746766 11.018853 2.762237 37 H 3.254822 6.374602 7.828952 10.142628 3.496949 38 H 3.747759 1.949211 4.037706 9.598331 1.929526 39 H 5.196233 3.508266 4.763621 11.353378 2.707016 40 H 7.574466 5.860608 5.259359 14.997469 4.724718 41 H 7.517732 5.178749 5.468262 13.819578 4.711136 42 H 6.390434 3.226984 2.153410 12.946178 3.905682 43 H 3.358199 7.254520 8.675269 7.739524 5.764978 44 H 7.139364 2.102542 2.149113 11.998422 4.873261 45 H 4.092919 8.328601 10.065729 5.636324 7.080238 46 H 2.449514 5.703876 7.891927 5.655193 4.724430 47 H 5.836261 9.723345 11.632866 3.489455 8.857168 48 H 4.844467 7.616536 9.834266 3.491472 7.135310 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063789 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556423 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826875 20 C 4.736305 4.795439 2.440053 4.672063 6.148684 21 C 4.801595 2.524180 3.399581 5.990569 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511360 6.978101 5.317750 3.577390 25 C 5.569737 3.464775 4.004753 6.468805 6.134982 26 C 6.153049 6.667066 8.284596 6.581808 4.721997 27 C 5.197020 5.739591 6.963614 5.365345 4.113424 28 C 7.342567 7.790684 9.377594 7.654231 5.969709 29 C 6.558459 7.010387 8.228368 6.631812 5.498999 30 C 7.519752 7.943246 9.356026 7.678978 6.297372 31 C 8.893009 9.264949 10.649469 8.982353 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863490 4.219225 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728801 39 H 3.738430 3.884109 2.130352 3.602699 4.903391 40 H 5.164054 5.049725 3.426894 5.648169 6.477659 41 H 5.618511 5.708875 3.426470 5.373884 7.003766 42 H 4.965368 2.862825 3.707345 6.236402 5.560430 43 H 4.949912 5.357375 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797097 7.182652 6.979107 45 H 6.339434 6.859017 8.567874 6.881347 4.849448 46 H 4.541340 5.120936 6.101626 4.615347 3.704769 47 H 8.284753 8.705067 10.370769 8.626195 6.868520 48 H 7.023330 7.435328 8.466936 6.967812 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429743 4.095837 6.828471 4.139504 4.715413 22 C 6.643318 7.240937 1.373287 8.005495 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875234 7.707175 1.467794 9.227310 9.083151 25 C 4.593759 4.088125 7.273496 5.190219 4.735635 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044968 7.455828 2.477827 9.343351 8.831463 28 C 10.286769 10.054023 3.777593 11.643888 11.437174 29 C 9.360556 8.614039 3.757829 10.638844 9.975592 30 C 10.406313 9.851857 4.267277 11.724798 11.227263 31 C 11.745562 11.060550 5.696124 13.047259 12.423225 32 H 2.754880 3.848759 4.315791 3.986365 4.821226 33 H 4.123028 4.469498 3.599297 5.447251 5.719866 34 H 2.911254 4.165831 4.695152 4.192877 5.161616 35 H 4.560457 3.809875 4.072295 5.582882 4.971220 36 H 3.376478 2.978590 5.339540 4.162218 3.832180 37 H 4.562156 4.610653 4.326331 5.529889 5.567507 38 H 3.982753 2.872307 4.854439 5.031120 4.184334 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.336003 4.593905 7.095291 3.970996 5.093101 43 H 7.561439 8.276814 2.219176 8.915176 9.544869 44 H 5.474731 4.613435 7.991487 5.950042 5.147273 45 H 9.242329 9.483061 2.740982 10.614337 10.832015 46 H 7.264308 6.481469 2.664158 8.516879 7.845681 47 H 11.229207 11.091941 4.655976 12.595952 12.474313 48 H 9.686958 8.682648 4.627605 10.907011 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711896 8.830621 0.000000 24 C 7.843988 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229364 7.989383 0.000000 26 C 8.942866 3.031959 11.056215 1.403336 9.161433 27 C 7.959522 3.767475 9.665120 1.403399 7.748936 28 C 9.986178 4.413396 12.144655 2.424900 9.992326 29 C 9.112806 4.950849 10.887346 2.425463 8.709988 30 C 10.065788 5.213669 12.071544 2.799734 9.789865 31 C 11.299249 6.618847 13.330882 4.228607 10.873228 32 H 4.795754 4.234697 4.850843 5.688860 5.923273 33 H 3.249439 3.771212 6.102926 4.611349 3.889070 34 H 2.646911 4.481987 5.145502 5.960028 4.132204 35 H 6.301972 4.868509 5.727066 4.860592 6.450391 36 H 5.962373 5.803518 4.328068 6.373987 6.413527 37 H 6.875247 4.699518 5.950575 5.373751 7.496203 38 H 3.673778 5.579383 5.080086 5.528064 3.133727 39 H 4.563269 7.204546 3.375758 7.307364 4.117127 40 H 4.626103 8.524112 2.163803 9.959934 5.921003 41 H 5.528901 9.387552 2.146254 9.745200 5.216019 42 H 1.080780 6.910110 4.801644 8.229419 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440437 44 H 3.133947 8.478234 5.777512 8.570690 1.081153 45 H 9.127135 2.741352 11.320250 2.164144 9.570472 46 H 7.298176 4.026469 8.742686 2.147550 6.977937 47 H 10.871462 5.079609 13.145596 3.409910 10.937030 48 H 9.411521 5.892237 11.021965 3.410703 8.778463 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716856 4.881113 6.806498 6.118972 6.982062 34 H 7.005532 6.401256 8.222836 7.712948 8.537666 35 H 6.182630 4.658062 7.120294 5.838396 6.975644 36 H 7.659271 6.337916 8.712956 7.571486 8.677683 37 H 6.512116 5.578489 7.609186 6.822898 7.747798 38 H 6.868410 5.147550 7.712169 6.221504 7.433769 39 H 8.701836 6.876631 9.572262 7.940956 9.237194 40 H 11.144826 10.183096 12.369352 11.506574 12.538428 41 H 11.132196 9.361912 12.046650 10.424374 11.727801 42 H 9.263500 8.506265 10.389186 9.717855 10.598480 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745320 8.179750 10.467784 9.021890 10.139066 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295751 3.306841 0.000000 34 H 9.899841 2.580934 1.778833 0.000000 35 H 8.215301 3.061753 4.278841 4.722917 0.000000 36 H 9.952648 2.503040 4.740265 4.524237 1.775893 37 H 9.054292 2.485512 4.903847 4.855915 1.774415 38 H 8.597616 4.033056 2.560416 3.472967 3.480695 39 H 10.376851 4.299987 4.507261 4.624585 3.483939 40 H 13.887837 4.520671 6.126478 4.665775 6.465098 41 H 12.858148 5.798296 6.571792 6.165764 5.526665 42 H 11.880024 4.722945 3.644493 2.545670 6.708023 43 H 6.628306 5.173742 4.587997 5.247687 5.931134 44 H 11.127745 6.856604 4.778548 5.183767 7.046713 45 H 4.583596 6.844418 5.935924 7.032769 6.641450 46 H 4.599186 5.558222 4.377713 5.886533 3.815905 47 H 2.672600 8.958689 7.704852 9.070993 8.136021 48 H 2.673288 8.038524 6.602050 8.237483 6.064650 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115729 4.659058 2.402309 0.000000 40 H 4.978540 6.192729 6.007489 4.954014 0.000000 41 H 4.495363 6.265504 4.738741 2.502602 4.302423 42 H 6.196427 7.013976 4.498292 5.230514 4.220475 43 H 6.849892 5.676918 6.556550 8.259594 9.368172 44 H 7.089123 8.242359 3.652967 4.475312 6.711781 45 H 7.968153 6.712034 7.407136 9.221835 11.202932 46 H 5.510575 4.979395 4.222092 5.847600 9.407374 47 H 9.698072 8.517403 8.749449 10.635289 13.285133 48 H 7.819046 7.243676 6.302715 7.904244 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995980 0.000000 43 H 10.430402 7.574252 0.000000 44 H 5.422342 4.165623 9.274284 0.000000 45 H 11.588952 9.326895 2.285506 10.236687 0.000000 46 H 8.331788 7.907912 4.774907 7.380379 4.298010 47 H 13.104230 11.229845 4.720162 11.421562 2.460729 48 H 10.349792 10.106268 6.331248 8.969462 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572659237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029692464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1464 487. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000945 -0.000001478 -0.000001048 2 9 0.000000644 -0.000000868 0.000000823 3 9 -0.000000360 0.000000932 0.000001999 4 8 -0.000000350 0.000000655 0.000000554 5 7 0.000000445 -0.000000412 0.000001777 6 7 0.000000062 -0.000000227 -0.000001185 7 7 0.000000092 0.000000549 0.000002319 8 7 0.000000520 -0.000000030 0.000003516 9 7 -0.000000558 0.000000691 -0.000002455 10 6 0.000000012 0.000000182 0.000000236 11 6 0.000000050 -0.000000229 -0.000000482 12 6 0.000000328 -0.000000583 0.000000963 13 6 -0.000000149 0.000000259 0.000000979 14 6 -0.000000338 0.000000544 -0.000001040 15 6 0.000000299 -0.000000399 -0.000000883 16 6 0.000000034 -0.000000143 0.000000815 17 6 -0.000000655 0.000000971 0.000001018 18 6 0.000000378 -0.000000674 -0.000001428 19 6 0.000000141 0.000000014 0.000001402 20 6 -0.000000656 0.000001238 0.000001463 21 6 0.000000208 -0.000000704 0.000002292 22 6 0.000000737 -0.000001263 -0.000001413 23 6 -0.000000641 0.000000674 0.000001573 24 6 0.000000216 -0.000000356 -0.000001597 25 6 -0.000000220 -0.000000123 0.000002373 26 6 0.000000364 -0.000000769 -0.000002050 27 6 -0.000000260 0.000000285 -0.000001417 28 6 0.000000254 -0.000000506 -0.000002260 29 6 -0.000000518 0.000000611 -0.000001685 30 6 -0.000000231 0.000000187 -0.000002049 31 6 -0.000000369 0.000000460 -0.000002297 32 1 0.000000309 -0.000000537 -0.000000499 33 1 0.000000462 -0.000000652 0.000000669 34 1 0.000000756 -0.000000986 0.000000865 35 1 -0.000000624 0.000000836 -0.000001039 36 1 -0.000000511 0.000000732 -0.000000744 37 1 -0.000000273 0.000000298 -0.000001645 38 1 -0.000000434 0.000000615 0.000001002 39 1 -0.000000882 0.000001368 0.000000966 40 1 0.000000283 -0.000000355 0.000001417 41 1 -0.000001081 0.000001747 0.000001671 42 1 0.000000872 -0.000001123 0.000002350 43 1 0.000001068 -0.000001788 -0.000001665 44 1 -0.000000286 0.000000694 0.000003285 45 1 0.000000776 -0.000001271 -0.000002318 46 1 -0.000000489 0.000000628 -0.000001049 47 1 0.000000431 -0.000000813 -0.000002653 48 1 -0.000000800 0.000001117 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001114 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 0.000000046 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= 1.59D-11 DEPred=-1.42D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.56060114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 -0.00000 0.00000 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-0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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 0.000034 0.000004 NO Predicted change in Energy=-1.596216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625602 2 9 0 -3.560384 -0.997026 1.758464 3 9 0 -6.956534 -0.901358 -1.468950 4 8 0 -0.770051 0.266342 -1.211778 5 7 0 -2.127422 1.985370 0.758449 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847162 2.694292 -0.356559 8 7 0 -3.715144 3.485890 0.629597 9 7 0 8.604807 0.948078 -1.738067 10 6 0 -1.495739 -0.219738 -0.106950 11 6 0 -0.874990 -1.587782 0.300827 12 6 0 -1.371153 0.792304 1.060046 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802826 -2.540052 -0.894126 15 6 0 0.486436 -1.413593 0.912337 16 6 0 -3.933701 -0.792077 0.472929 17 6 0 -3.419116 -0.217998 -1.772635 18 6 0 2.652043 -0.969273 1.079840 19 6 0 -5.274919 -0.960551 0.168006 20 6 0 -4.754758 -0.376489 -2.130784 21 6 0 -3.248287 2.459366 1.322255 22 6 0 2.407036 -1.242423 2.403199 23 6 0 -5.662746 -0.745293 -1.148045 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827863 3.582709 -0.387812 26 6 0 5.135990 -0.650109 1.222207 27 6 0 3.975507 -0.100878 -0.826455 28 6 0 6.337637 -0.258588 0.653767 29 6 0 5.172017 0.291825 -1.406251 30 6 0 6.360802 0.216225 -0.666402 31 6 0 7.597644 0.619458 -1.257425 32 1 0 -1.535685 -2.012693 1.063685 33 1 0 -0.318987 1.059885 1.182467 34 1 0 -1.749380 0.384426 1.996086 35 1 0 -0.130767 -2.138339 -1.653805 36 1 0 -1.793454 -2.675381 -1.336233 37 1 0 -0.427949 -3.516436 -0.576270 38 1 0 -0.979133 1.217329 -1.286367 39 1 0 -2.686994 0.064212 -2.521123 40 1 0 -5.989052 -1.246859 0.931378 41 1 0 -5.092925 -0.218762 -3.149163 42 1 0 -3.672773 2.036705 2.221841 43 1 0 3.089897 -1.218570 3.241062 44 1 0 -2.894440 4.325751 -1.170339 45 1 0 5.135244 -1.030733 2.238688 46 1 0 3.048584 -0.045163 -1.387245 47 1 0 7.260729 -0.322552 1.220860 48 1 0 5.194291 0.658940 -2.427385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550894 4.266661 6.300971 0.000000 5 N 4.998580 3.456602 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685253 3.058429 4.811633 7 N 5.874073 4.586314 6.346006 2.790432 1.350688 8 N 7.092962 4.625454 5.844524 4.736004 2.188384 9 N 9.346485 12.806289 15.673167 9.414335 11.067489 10 C 3.817425 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370908 2.395154 3.813846 12 C 3.594500 2.912425 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423249 2.826810 14 C 3.952462 4.125687 6.394049 2.824504 4.996500 15 C 1.749860 4.155264 7.831393 2.985433 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325414 17 C 6.230559 3.618770 3.615595 2.750762 3.595788 18 C 2.537308 6.249445 9.941112 4.299882 5.628188 19 C 6.549094 2.338913 2.347543 4.868564 4.351300 20 C 7.389889 4.115561 2.358248 4.139528 4.563874 21 C 5.881045 3.497760 5.730305 4.168013 1.341226 22 C 1.713114 6.007163 10.138359 5.043641 5.803892 23 C 7.500754 3.595982 1.342097 4.996593 4.856929 24 C 3.976587 7.616410 11.075405 5.078022 6.588552 25 C 7.018627 5.110485 6.190448 3.988961 2.087109 26 C 4.704941 8.719796 12.390908 6.453331 7.740670 27 C 4.966003 8.017141 10.980123 4.775316 6.641544 28 C 6.079132 9.986815 13.477911 7.367160 8.758055 29 C 6.285010 9.377174 12.187263 5.945304 7.799732 30 C 6.760639 10.285032 13.388223 7.151853 8.786923 31 C 8.185520 11.670912 14.634949 8.375266 10.025286 32 H 2.798284 2.369326 6.085631 3.310276 4.053126 33 H 3.249179 3.881921 7.411715 2.562339 2.075271 34 H 3.285813 2.290112 6.385466 3.356103 2.058564 35 H 4.398232 4.970759 6.939409 2.527165 5.177893 36 H 4.823028 3.939044 5.460968 3.117142 5.120726 37 H 3.893265 4.648716 7.089283 3.851014 5.910969 38 H 5.148864 4.564780 6.344407 0.976553 2.467737 39 H 6.424225 4.494874 4.502040 2.330217 3.841817 40 H 6.966791 2.577773 2.610933 5.841307 5.038789 41 H 8.342798 5.199921 2.600403 4.761935 5.377903 42 H 5.774121 3.070972 5.747803 4.832155 2.128911 43 H 2.450278 6.817142 11.100253 6.077166 6.606741 44 H 7.961940 6.111736 6.626647 4.581872 3.128245 45 H 4.438191 8.708944 12.648099 6.961367 8.002144 46 H 4.890285 7.381056 10.042019 3.835335 5.959707 47 H 6.784024 10.855433 14.481045 8.411775 9.678725 48 H 7.108609 9.844180 12.288030 6.099607 8.094222 6 7 8 9 10 6 N 0.000000 7 N 5.112163 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686510 12.799512 0.000000 10 C 3.187330 2.945739 4.381774 10.297833 0.000000 11 C 2.482803 4.439981 5.823806 10.022685 1.556649 12 C 3.560168 2.418867 3.596525 10.362117 1.549720 13 C 4.629039 3.311613 4.122951 11.725942 1.531752 14 C 3.005536 5.364511 6.864060 10.068905 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498530 4.146862 4.286411 12.850324 2.570504 17 C 5.439019 3.599686 4.424606 12.080383 2.544383 18 C 1.375573 5.977274 7.784104 6.859462 4.378855 19 C 6.829909 5.038112 4.734639 14.139405 3.860907 20 C 6.781397 4.586031 4.859884 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334723 3.505945 22 C 2.314529 6.419673 7.936228 7.769217 4.751673 23 C 7.359308 5.197680 4.985587 14.379802 4.327128 24 C 2.448262 6.698679 8.664254 5.391958 5.478791 25 C 6.425600 1.323645 1.353426 11.809760 4.038817 26 C 3.733891 7.902021 9.787760 4.832195 6.777294 27 C 2.826343 6.475899 8.609943 4.833400 5.519634 28 C 4.869046 8.759635 10.727540 3.509554 7.870323 29 C 4.210433 7.492835 9.660660 3.510672 6.812404 30 C 5.062384 8.579481 10.672161 2.592225 7.888491 31 C 6.457100 9.711893 11.821864 1.163351 9.204209 32 H 3.327824 4.926441 5.930674 10.929115 2.141651 33 H 2.984711 2.715734 4.210113 9.390214 2.164435 34 H 4.006463 3.298482 3.917984 11.021378 2.202751 35 H 2.762020 5.289914 7.049372 9.265167 2.817257 36 H 4.038942 5.458575 6.746751 11.018836 2.762237 37 H 3.254810 6.374604 7.828942 10.142600 3.496949 38 H 3.747768 1.949215 4.037703 9.598356 1.929525 39 H 5.196231 3.508272 4.763613 11.353377 2.707017 40 H 7.574470 5.860606 5.259339 14.997479 4.724718 41 H 7.517728 5.178754 5.468250 13.819572 4.711136 42 H 6.390448 3.226984 2.153410 12.946233 3.905673 43 H 3.358200 7.254511 8.675269 7.739530 5.764973 44 H 7.139379 2.102542 2.149113 11.998486 4.873256 45 H 4.092926 8.328573 10.065706 5.636323 7.080231 46 H 2.449506 5.703969 7.892022 5.655194 4.724458 47 H 5.836264 9.723337 11.632868 3.489454 8.857166 48 H 4.844463 7.616629 9.834369 3.491473 7.135334 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837530 4.485195 17 C 3.556421 3.638536 1.395847 3.606757 4.887930 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736303 4.795441 2.440053 4.672055 6.148681 21 C 4.801589 2.524179 3.399569 5.990560 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072636 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511378 6.978105 5.317742 3.577391 25 C 5.569732 3.464774 4.004742 6.468798 6.134983 26 C 6.153052 6.667065 8.284595 6.581815 4.721999 27 C 5.197016 5.739637 6.963625 5.365316 4.113421 28 C 7.342568 7.790692 9.377595 7.654232 5.969711 29 C 6.558455 7.010433 8.228379 6.631783 5.498997 30 C 7.519751 7.943275 9.356033 7.678964 6.297372 31 C 8.893007 9.264980 10.649476 8.982337 7.707816 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863494 4.219226 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728799 39 H 3.738428 3.884112 2.130352 3.602694 4.903388 40 H 5.164054 5.049726 3.426894 5.648163 6.477662 41 H 5.618508 5.708878 3.426470 5.373875 7.003762 42 H 4.965359 2.862824 3.707331 6.236389 5.560430 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419687 4.447501 4.797087 7.182645 6.979107 45 H 6.339442 6.858999 8.567870 6.881369 4.849454 46 H 4.541332 5.121002 6.101643 4.615300 3.704765 47 H 8.284757 8.705065 10.370767 8.626204 6.868523 48 H 7.023323 7.435389 8.466952 6.967772 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095827 6.828486 4.139488 4.715401 22 C 6.643321 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083149 25 C 4.593746 4.088115 7.273508 5.190206 4.735623 26 C 9.101696 9.074450 2.508411 10.468751 10.447215 27 C 8.044982 7.455832 2.477827 9.343360 8.831464 28 C 10.286773 10.054020 3.777594 11.643890 11.437170 29 C 9.360569 8.614043 3.757830 10.638854 9.975593 30 C 10.406322 9.851858 4.267277 11.724805 11.227261 31 C 11.745572 11.060551 5.696125 13.047266 12.423224 32 H 2.754883 3.848760 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599311 5.447253 5.719866 34 H 2.911259 4.165836 4.695161 4.192883 5.161623 35 H 4.560452 3.809866 4.072292 5.582874 4.971209 36 H 3.376471 2.978584 5.339537 4.162208 3.832171 37 H 4.562153 4.610647 4.326325 5.529883 5.567499 38 H 3.982751 2.872305 4.854442 5.031118 4.184333 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335983 4.593894 7.095307 3.970976 5.093088 43 H 7.561441 8.276808 2.219177 8.915178 9.544865 44 H 5.474719 4.613425 7.991499 5.950028 5.147261 45 H 9.242328 9.483055 2.740984 10.614337 10.832011 46 H 7.264326 6.481477 2.664157 8.516892 7.845685 47 H 11.229208 11.091936 4.655977 12.595953 12.474308 48 H 9.686976 8.682655 4.627605 10.907024 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711882 8.830621 0.000000 24 C 7.844016 2.536932 9.742248 0.000000 25 C 2.088776 7.646949 5.229352 7.989409 0.000000 26 C 8.942870 3.031958 11.056214 1.403336 9.161434 27 C 7.959586 3.767478 9.665124 1.403399 7.749005 28 C 9.986195 4.413396 12.144654 2.424900 9.992340 29 C 9.112875 4.950853 10.887350 2.425464 8.710064 30 C 10.065834 5.213671 12.071545 2.799734 9.789913 31 C 11.299302 6.618850 13.330884 4.228608 10.873283 32 H 4.795745 4.234698 4.850844 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611372 3.889072 34 H 2.646912 4.481983 5.145509 5.960044 4.132204 35 H 6.301964 4.868510 5.727056 4.860584 6.450385 36 H 5.962359 5.803520 4.328058 6.373981 6.413517 37 H 6.875238 4.699523 5.950568 5.373738 7.496197 38 H 3.673775 5.579375 5.080084 5.528073 3.133725 39 H 4.563262 7.204539 3.375758 7.307361 4.117121 40 H 4.626087 8.524117 2.163803 9.959941 5.920989 41 H 5.528892 9.387547 2.146254 9.745195 5.216009 42 H 1.080780 6.910113 4.801628 8.229445 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440433 44 H 3.133947 8.478230 5.777499 8.570716 1.081153 45 H 9.127115 2.741349 11.320249 2.164144 9.570446 46 H 7.298263 4.026473 8.742693 2.147549 6.978034 47 H 10.871465 5.079608 13.145594 3.409910 10.937028 48 H 9.411612 5.892242 11.021971 3.410703 8.778567 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131958 8.076764 7.510303 8.385450 33 H 5.716855 4.881170 6.806507 6.119027 6.982095 34 H 7.005531 6.401296 8.222842 7.712989 8.537692 35 H 6.182637 4.658030 7.120295 5.838364 6.975629 36 H 7.659278 6.337890 8.712957 7.571460 8.677669 37 H 6.512125 5.578445 7.609186 6.822854 7.747775 38 H 6.868405 5.147587 7.712171 6.221541 7.433788 39 H 8.701830 6.876633 9.572256 7.940957 9.237191 40 H 11.144830 10.183108 12.369357 11.506585 12.538437 41 H 11.132189 9.361909 12.046643 10.424369 11.727795 42 H 9.263506 8.506325 10.389203 9.717920 10.598525 43 H 2.930090 4.310249 4.261864 5.311689 5.293934 44 H 9.745320 8.179821 10.467797 9.021970 10.139115 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295787 3.306842 0.000000 34 H 9.899870 2.580934 1.778833 0.000000 35 H 8.215284 3.061753 4.278844 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524237 1.775893 37 H 9.054266 2.485512 4.903850 4.855916 1.774415 38 H 8.597639 4.033055 2.560414 3.472968 3.480696 39 H 10.376850 4.299987 4.507261 4.624590 3.483930 40 H 13.887847 4.520673 6.126479 4.665781 6.465092 41 H 12.858142 5.798296 6.571792 6.165771 5.526653 42 H 11.880075 4.722933 3.644497 2.545669 6.708013 43 H 6.628312 5.173742 4.587991 5.247682 5.931136 44 H 11.127804 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844426 5.935901 7.032750 6.641473 46 H 4.599187 5.558215 4.377795 5.886590 3.815850 47 H 2.672599 8.958693 7.704849 9.070990 8.136031 48 H 2.673289 8.038518 6.602122 8.237537 6.064605 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115726 4.659053 2.402309 0.000000 40 H 4.978531 6.192725 6.007487 4.954014 0.000000 41 H 4.495354 6.265496 4.738740 2.502601 4.302423 42 H 6.196409 7.013963 4.498288 5.230506 4.220454 43 H 6.849894 5.676923 6.556541 8.259587 9.368177 44 H 7.089114 8.242353 3.652964 4.475306 6.711767 45 H 7.968173 6.712066 7.407118 9.221828 11.202934 46 H 5.510534 4.979327 4.222152 5.847606 9.407388 47 H 9.698080 8.517414 8.749443 10.635282 13.285136 48 H 7.819008 7.243616 6.302768 7.904248 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574255 0.000000 44 H 5.422331 4.165623 9.274279 0.000000 45 H 11.588947 9.326877 2.285494 10.236660 0.000000 46 H 8.331787 7.907991 4.774916 7.380479 4.298010 47 H 13.104223 11.229850 4.720160 11.421559 2.460728 48 H 10.349789 10.106353 6.331257 8.969573 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571679238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028711926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000782 -0.000001329 -0.000001160 2 9 0.000000549 -0.000000829 0.000000658 3 9 -0.000000668 0.000000901 0.000001927 4 8 -0.000000465 0.000000623 0.000000268 5 7 0.000000219 -0.000000279 0.000001698 6 7 0.000000101 -0.000000150 -0.000000918 7 7 -0.000000242 -0.000000145 0.000001823 8 7 0.000000009 -0.000000419 0.000002690 9 7 -0.000000623 0.000000672 -0.000002438 10 6 -0.000000042 -0.000000029 0.000000680 11 6 0.000000139 -0.000000045 -0.000000519 12 6 0.000000466 -0.000000467 0.000000860 13 6 -0.000000118 0.000000353 0.000000658 14 6 -0.000000372 0.000000396 -0.000001010 15 6 0.000000280 -0.000000616 -0.000000879 16 6 0.000000267 -0.000000212 0.000001209 17 6 -0.000000626 0.000001017 0.000001101 18 6 0.000000399 -0.000000583 -0.000001396 19 6 -0.000000115 0.000000032 0.000001248 20 6 -0.000000835 0.000001164 0.000001515 21 6 0.000000902 -0.000000599 0.000002639 22 6 0.000000913 -0.000001378 -0.000001524 23 6 -0.000000119 0.000000779 0.000001580 24 6 0.000000113 -0.000000378 -0.000001678 25 6 0.000000256 0.000000589 0.000003398 26 6 0.000000346 -0.000000795 -0.000002150 27 6 -0.000000350 0.000000324 -0.000001282 28 6 0.000000191 -0.000000587 -0.000002114 29 6 -0.000000626 0.000000590 -0.000001638 30 6 -0.000000307 0.000000154 -0.000002036 31 6 -0.000000083 0.000000590 -0.000002435 32 1 0.000000341 -0.000000531 -0.000000485 33 1 0.000000405 -0.000000599 0.000000705 34 1 0.000000657 -0.000001055 0.000000788 35 1 -0.000000604 0.000000863 -0.000001044 36 1 -0.000000525 0.000000715 -0.000000760 37 1 -0.000000270 0.000000293 -0.000001676 38 1 -0.000000363 0.000000749 0.000001006 39 1 -0.000000827 0.000001354 0.000001014 40 1 0.000000332 -0.000000363 0.000001482 41 1 -0.000001079 0.000001745 0.000001687 42 1 0.000000749 -0.000001052 0.000002401 43 1 0.000001141 -0.000001761 -0.000001701 44 1 -0.000000309 0.000000638 0.000003271 45 1 0.000000758 -0.000001342 -0.000002280 46 1 -0.000000427 0.000000663 -0.000001057 47 1 0.000000477 -0.000000831 -0.000002662 48 1 -0.000000796 0.000001175 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001117 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 0.000000063 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= -6.82D-11 DEPred=-1.60D-11 R= 4.27D+00 Trust test= 4.27D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-8.37327562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12279 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10946 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 -0.00000 0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00001 -0.00001 3.12567 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76543 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00493 0.00000 0.00000 0.00002 0.00002 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 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0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.659294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645161 2.625602 2 9 0 -3.560376 -0.997010 1.758476 3 9 0 -6.956550 -0.901346 -1.468913 4 8 0 -0.770055 0.266302 -1.211804 5 7 0 -2.127395 1.985370 0.758409 6 7 0 1.553459 -1.072893 0.258506 7 7 0 -1.847136 2.694271 -0.356613 8 7 0 -3.715089 3.485920 0.629557 9 7 0 8.604783 0.948158 -1.738035 10 6 0 -1.495738 -0.219757 -0.106962 11 6 0 -0.874996 -1.587799 0.300832 12 6 0 -1.371137 0.792300 1.060019 13 6 0 -2.971510 -0.418707 -0.465822 14 6 0 -0.802838 -2.540085 -0.894109 15 6 0 0.486431 -1.413611 0.912340 16 6 0 -3.933700 -0.792071 0.472942 17 6 0 -3.419128 -0.218020 -1.772632 18 6 0 2.652037 -0.969287 1.079842 19 6 0 -5.274922 -0.960536 0.168031 20 6 0 -4.754773 -0.376504 -2.130770 21 6 0 -3.248241 2.459397 1.322225 22 6 0 2.407035 -1.242451 2.403199 23 6 0 -5.662757 -0.745288 -1.148019 24 6 0 3.938448 -0.572860 0.494681 25 6 0 -2.827817 3.582711 -0.387861 26 6 0 5.135991 -0.650180 1.222186 27 6 0 3.975483 -0.100788 -0.826418 28 6 0 6.337635 -0.258639 0.653753 29 6 0 5.171989 0.291936 -1.406207 30 6 0 6.360785 0.216266 -0.666383 31 6 0 7.597624 0.619521 -1.257399 32 1 0 -1.535693 -2.012697 1.063695 33 1 0 -0.318969 1.059872 1.182435 34 1 0 -1.749368 0.384437 1.996065 35 1 0 -0.130776 -2.138385 -1.653793 36 1 0 -1.793467 -2.675413 -1.336215 37 1 0 -0.427968 -3.516467 -0.576242 38 1 0 -0.979124 1.217291 -1.286400 39 1 0 -2.687008 0.064175 -2.521128 40 1 0 -5.989051 -1.246830 0.931412 41 1 0 -5.092947 -0.218785 -3.149148 42 1 0 -3.672726 2.036758 2.221822 43 1 0 3.089898 -1.218599 3.241060 44 1 0 -2.894389 4.325742 -1.170398 45 1 0 5.135255 -1.030880 2.238639 46 1 0 3.048551 -0.045020 -1.387189 47 1 0 7.260736 -0.322659 1.220826 48 1 0 5.194252 0.659121 -2.427316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550912 4.266663 6.300970 0.000000 5 N 4.998602 3.456611 6.051018 2.946067 0.000000 6 N 2.562269 5.329819 8.685255 3.058426 4.811607 7 N 5.874096 4.586321 6.346005 2.790428 1.350688 8 N 7.092982 4.625479 5.844548 4.736009 2.188384 9 N 9.346483 12.806263 15.673167 9.414321 11.067416 10 C 3.817437 2.889067 5.669209 1.408384 2.451621 11 C 2.840908 3.112077 6.370911 2.395155 3.813846 12 C 3.594521 2.912428 6.360877 2.408143 1.444407 13 C 4.996173 2.372488 4.137592 2.423248 2.826811 14 C 3.952452 4.125689 6.394062 2.824502 4.996500 15 C 1.749860 4.155256 7.831395 2.985440 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230567 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249431 9.941112 4.299887 5.628170 19 C 6.549092 2.338913 2.347544 4.868563 4.351303 20 C 7.389893 4.115561 2.358248 4.139526 4.563871 21 C 5.881064 3.497784 5.730323 4.168019 1.341225 22 C 1.713114 6.007154 10.138359 5.043657 5.803897 23 C 7.500754 3.595982 1.342097 4.996591 4.856928 24 C 3.976586 7.616393 11.075404 5.078020 6.588517 25 C 7.018648 5.110503 6.190466 3.988964 2.087108 26 C 4.704941 8.719788 12.390910 6.453342 7.740672 27 C 4.965999 8.017110 10.980119 4.775291 6.641450 28 C 6.079131 9.986803 13.477913 7.367165 8.758041 29 C 6.285007 9.377142 12.187260 5.945278 7.799634 30 C 6.760636 10.285009 13.388223 7.151843 8.786863 31 C 8.185518 11.670888 14.634949 8.375254 10.025219 32 H 2.798281 2.369321 6.085630 3.310277 4.053129 33 H 3.249202 3.881921 7.411714 2.562345 2.075272 34 H 3.285833 2.290108 6.385456 3.356103 2.058563 35 H 4.398223 4.970762 6.939426 2.527163 5.177892 36 H 4.823019 3.939051 5.460984 3.117136 5.120728 37 H 3.893247 4.648715 7.089295 3.851013 5.910969 38 H 5.148882 4.564784 6.344411 0.976553 2.467735 39 H 6.424235 4.494874 4.502041 2.330213 3.841812 40 H 6.966784 2.577771 2.610934 5.841306 5.038792 41 H 8.342804 5.199921 2.600402 4.761933 5.377899 42 H 5.774139 3.071003 5.747824 4.832163 2.128912 43 H 2.450280 6.817133 11.100253 6.077184 6.606749 44 H 7.961961 6.111753 6.626666 4.581874 3.128245 45 H 4.438191 8.708944 12.648101 6.961388 8.002183 46 H 4.890282 7.381017 10.042013 3.835288 5.959572 47 H 6.784024 10.855426 14.481049 8.411787 9.678731 48 H 7.108605 9.844142 12.288025 6.099568 8.094090 6 7 8 9 10 6 N 0.000000 7 N 5.112137 0.000000 8 N 6.976966 2.255768 0.000000 9 N 7.602106 10.686433 12.799413 0.000000 10 C 3.187320 2.945737 4.381783 10.297813 0.000000 11 C 2.482803 4.439979 5.823814 10.022688 1.556649 12 C 3.560145 2.418866 3.596526 10.362065 1.549719 13 C 4.629034 3.311612 4.122970 11.725930 1.531752 14 C 3.005546 5.364508 6.864073 10.068932 2.546298 15 C 1.296971 4.891878 6.460506 8.860592 2.528489 16 C 5.498523 4.146865 4.286435 12.850307 2.570504 17 C 5.439021 3.599681 4.424621 12.080381 2.544383 18 C 1.375573 5.977258 7.784081 6.859462 4.378851 19 C 6.829905 5.038113 4.734666 14.139393 3.860908 20 C 6.781400 4.586027 4.859904 13.430813 3.839489 21 C 6.055154 2.199263 1.323437 12.334635 3.505954 22 C 2.314530 6.419682 7.936227 7.769213 4.751679 23 C 7.359308 5.197678 4.985610 14.379798 4.327128 24 C 2.448262 6.698644 8.664209 5.391958 5.478781 25 C 6.425575 1.323645 1.353425 11.809665 4.038824 26 C 3.733886 7.902027 9.787755 4.832196 6.777295 27 C 2.826349 6.475798 8.609833 4.833400 5.519604 28 C 4.869043 8.759623 10.727515 3.509555 7.870320 29 C 4.210438 7.492728 9.660539 3.510672 6.812375 30 C 5.062385 8.579419 10.672082 2.592226 7.888474 31 C 6.457102 9.711822 11.821773 1.163351 9.204190 32 H 3.327824 4.926441 5.930686 10.929118 2.141651 33 H 2.984680 2.715736 4.210109 9.390153 2.164436 34 H 4.006443 3.298482 3.917984 11.021331 2.202749 35 H 2.762030 5.289909 7.049383 9.265195 2.817258 36 H 4.038950 5.458572 6.746771 11.018863 2.762237 37 H 3.254828 6.374601 7.828955 10.142644 3.496949 38 H 3.747753 1.949209 4.037706 9.598317 1.929526 39 H 5.196234 3.508263 4.763623 11.353379 2.707016 40 H 7.574464 5.860609 5.259367 14.997464 4.724718 41 H 7.517734 5.178748 5.468266 13.819581 4.711137 42 H 6.390426 3.226984 2.153410 12.946148 3.905685 43 H 3.358199 7.254523 8.675269 7.739521 5.764980 44 H 7.139354 2.102542 2.149113 11.998386 4.873262 45 H 4.092915 8.328617 10.065745 5.636325 7.080243 46 H 2.449519 5.703819 7.891871 5.655193 4.724413 47 H 5.836260 9.723349 11.632868 3.489455 8.857169 48 H 4.844470 7.616481 9.834206 3.491472 7.135295 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063791 0.000000 15 C 1.502587 2.887631 3.853119 2.488858 0.000000 16 C 3.165198 3.069465 1.395166 3.837536 4.485192 17 C 3.556424 3.638533 1.395847 3.606766 4.887934 18 C 3.664611 4.391983 5.858029 4.277856 2.217054 19 C 4.446397 4.371226 2.449705 4.860314 5.826874 20 C 4.736306 4.795438 2.440053 4.672066 6.148685 21 C 4.801597 2.524180 3.399585 5.990573 5.395922 22 C 3.912919 4.496547 6.151308 4.781148 2.437350 23 C 5.072638 5.065334 2.795507 5.186963 6.519529 24 C 4.923101 5.511349 6.978098 5.317754 3.577390 25 C 5.569738 3.464775 4.004756 6.468807 6.134981 26 C 6.153047 6.667066 8.284596 6.581804 4.721995 27 C 5.197022 5.739564 6.963606 5.365361 4.113425 28 C 7.342565 7.790680 9.377594 7.654230 5.969708 29 C 6.558461 7.010359 8.228361 6.631828 5.499000 30 C 7.519753 7.943230 9.356022 7.678986 6.297372 31 C 8.893010 9.264931 10.649465 8.982363 7.707817 32 H 1.094997 2.809822 2.634729 2.155971 2.114426 33 H 2.845444 1.092538 3.455276 4.184001 2.615290 34 H 2.743730 1.088849 2.863488 4.219225 3.066959 35 H 2.162769 4.182366 3.526803 1.090940 2.737020 36 H 2.169428 4.236193 2.690370 1.093214 3.441813 37 H 2.165376 4.704507 4.009728 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781910 3.728801 39 H 3.738430 3.884108 2.130351 3.602701 4.903393 40 H 5.164053 5.049724 3.426894 5.648172 6.477657 41 H 5.618512 5.708874 3.426470 5.373888 7.003767 42 H 4.965371 2.862826 3.707350 6.236408 5.560430 43 H 4.949913 5.357377 7.149929 5.830896 3.498429 44 H 6.419691 4.447502 4.797101 7.182653 6.979106 45 H 6.339430 6.859028 8.567877 6.881334 4.849445 46 H 4.541344 5.120897 6.101615 4.615374 3.704772 47 H 8.284751 8.705069 10.370770 8.626190 6.868519 48 H 7.023333 7.435293 8.466926 6.967835 6.132951 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616016 6.749819 0.000000 19 C 1.385723 2.785943 7.979233 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429749 4.095840 6.828463 4.139510 4.715416 22 C 6.643317 7.240939 1.373287 8.005493 8.520460 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875230 7.707175 1.467794 9.227307 9.083152 25 C 4.593765 4.088128 7.273488 5.190225 4.735639 26 C 9.101692 9.074456 2.508410 10.468748 10.447221 27 C 8.044960 7.455825 2.477827 9.343345 8.831462 28 C 10.286767 10.054025 3.777593 11.643886 11.437176 29 C 9.360547 8.614036 3.757829 10.638838 9.975591 30 C 10.406307 9.851857 4.267277 11.724794 11.227263 31 C 11.745556 11.060549 5.696124 13.047255 12.423226 32 H 2.754879 3.848759 4.315790 3.986364 4.821225 33 H 4.123028 4.469499 3.599290 5.447251 5.719866 34 H 2.911251 4.165828 4.695146 4.192874 5.161613 35 H 4.560460 3.809880 4.072297 5.582886 4.971226 36 H 3.376481 2.978593 5.339541 4.162222 3.832184 37 H 4.562157 4.610655 4.326334 5.529891 5.567510 38 H 3.982755 2.872309 4.854437 5.031121 4.184336 39 H 3.354378 1.084380 6.522302 3.870260 2.149937 40 H 2.154406 3.869730 8.646818 1.083833 3.414361 41 H 3.846042 2.167134 8.856206 3.403966 1.084588 42 H 3.336010 4.593909 7.095284 3.971003 5.093105 43 H 7.561438 8.276816 2.219176 8.915174 9.544870 44 H 5.474736 4.613438 7.991480 5.950048 5.147277 45 H 9.242330 9.483064 2.740981 10.614337 10.832017 46 H 7.264297 6.481463 2.664158 8.516871 7.845678 47 H 11.229207 11.091945 4.655976 12.595952 12.474316 48 H 9.686948 8.682643 4.627605 10.907003 10.007175 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711901 8.830621 0.000000 24 C 7.843973 2.536931 9.742245 0.000000 25 C 2.088776 7.646952 5.229370 7.989368 0.000000 26 C 8.942864 3.031959 11.056215 1.403335 9.161433 27 C 7.959485 3.767473 9.665117 1.403399 7.748895 28 C 9.986170 4.413396 12.144655 2.424900 9.992319 29 C 9.112766 4.950847 10.887343 2.425463 8.709944 30 C 10.065763 5.213667 12.071542 2.799733 9.789838 31 C 11.299220 6.618846 13.330881 4.228608 10.873196 32 H 4.795757 4.234696 4.850842 5.688860 5.923275 33 H 3.249438 3.771214 6.102926 4.611336 3.889070 34 H 2.646911 4.481987 5.145499 5.960019 4.132204 35 H 6.301974 4.868508 5.727071 4.860596 6.450392 36 H 5.962378 5.803517 4.328072 6.373991 6.413530 37 H 6.875250 4.699516 5.950579 5.373759 7.496205 38 H 3.673778 5.579386 5.080087 5.528057 3.133727 39 H 4.563270 7.204550 3.375758 7.307365 4.117129 40 H 4.626110 8.524109 2.163803 9.959930 5.921009 41 H 5.528904 9.387555 2.146254 9.745202 5.216022 42 H 1.080780 6.910109 4.801649 8.229404 3.148696 43 H 7.575064 1.081149 9.802909 2.946118 8.440438 44 H 3.133947 8.478235 5.777518 8.570675 1.081153 45 H 9.127149 2.741355 11.320251 2.164143 9.570488 46 H 7.298125 4.026466 8.742681 2.147550 6.977878 47 H 10.871463 5.079610 13.145597 3.409910 10.937033 48 H 9.411468 5.892235 11.021961 3.410703 8.778402 26 27 28 29 30 26 C 0.000000 27 C 2.417725 0.000000 28 C 1.385774 2.792059 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411598 1.403150 1.402249 0.000000 31 C 3.717541 3.718131 2.451783 2.452174 1.428875 32 H 6.811236 6.131964 8.076761 7.510309 8.385452 33 H 5.716856 4.881080 6.806494 6.118939 6.982042 34 H 7.005533 6.401232 8.222832 7.712923 8.537651 35 H 6.182625 4.658080 7.120292 5.838414 6.975652 36 H 7.659267 6.337930 8.712955 7.571501 8.677690 37 H 6.512110 5.578514 7.609186 6.822924 7.747812 38 H 6.868412 5.147528 7.712168 6.221481 7.433757 39 H 8.701840 6.876630 9.572265 7.940955 9.237195 40 H 11.144824 10.183089 12.369349 11.506566 12.538423 41 H 11.132199 9.361913 12.046654 10.424375 11.727804 42 H 9.263498 8.506231 10.389178 9.717817 10.598455 43 H 2.930093 4.310237 4.261863 5.311676 5.293926 44 H 9.745320 8.179709 10.467777 9.021843 10.139037 45 H 1.085408 3.406570 2.133996 3.877640 3.390642 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412022 2.159145 48 H 3.877697 2.150752 3.412126 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784350 0.000000 33 H 8.295730 3.306841 0.000000 34 H 9.899825 2.580935 1.778833 0.000000 35 H 8.215311 3.061753 4.278839 4.722916 0.000000 36 H 9.952657 2.503040 4.740264 4.524237 1.775893 37 H 9.054307 2.485512 4.903846 4.855915 1.774415 38 H 8.597603 4.033056 2.560417 3.472966 3.480695 39 H 10.376853 4.299986 4.507261 4.624582 3.483944 40 H 13.887832 4.520669 6.126477 4.665772 6.465102 41 H 12.858152 5.798295 6.571792 6.165761 5.526672 42 H 11.879996 4.722950 3.644491 2.545670 6.708027 43 H 6.628303 5.173742 4.588000 5.247689 5.931133 44 H 11.127712 6.856606 4.778548 5.183767 7.046714 45 H 4.583597 6.844414 5.935939 7.032780 6.641436 46 H 4.599187 5.558226 4.377665 5.886499 3.815937 47 H 2.672600 8.958687 7.704855 9.070995 8.136016 48 H 2.673289 8.038527 6.602008 8.237451 6.064676 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115730 4.659060 2.402311 0.000000 40 H 4.978545 6.192731 6.007491 4.954014 0.000000 41 H 4.495367 6.265508 4.738743 2.502603 4.302423 42 H 6.196435 7.013981 4.498293 5.230516 4.220482 43 H 6.849891 5.676915 6.556554 8.259598 9.368169 44 H 7.089125 8.242360 3.652966 4.475314 6.711788 45 H 7.968140 6.712015 7.407146 9.221839 11.202931 46 H 5.510599 4.979434 4.222056 5.847596 9.407365 47 H 9.698067 8.517396 8.749453 10.635294 13.285131 48 H 7.819068 7.243712 6.302683 7.904240 11.831313 41 42 43 44 45 41 H 0.000000 42 H 5.995984 0.000000 43 H 10.430405 7.574251 0.000000 44 H 5.422345 4.165623 9.274286 0.000000 45 H 11.588955 9.326908 2.285513 10.236705 0.000000 46 H 8.331788 7.907865 4.774902 7.380318 4.298009 47 H 13.104234 11.229845 4.720163 11.421565 2.460730 48 H 10.349793 10.106219 6.331242 8.969396 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865554 0.0629287 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574371712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031405071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2406 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001018 -0.000001508 -0.000000980 2 9 0.000000653 -0.000000865 0.000000835 3 9 -0.000000304 0.000000937 0.000002006 4 8 -0.000000337 0.000000632 0.000000679 5 7 0.000000503 -0.000000496 0.000001999 6 7 0.000000076 -0.000000227 -0.000001273 7 7 0.000000207 0.000000734 0.000002464 8 7 0.000000805 0.000000002 0.000003790 9 7 -0.000000549 0.000000699 -0.000002451 10 6 -0.000000031 0.000000217 0.000000050 11 6 -0.000000027 -0.000000317 -0.000000475 12 6 0.000000263 -0.000000620 0.000000992 13 6 -0.000000242 0.000000210 0.000001083 14 6 -0.000000340 0.000000584 -0.000001046 15 6 0.000000307 -0.000000343 -0.000000895 16 6 0.000000024 -0.000000099 0.000000589 17 6 -0.000000546 0.000000948 0.000001138 18 6 0.000000299 -0.000000725 -0.000001406 19 6 0.000000318 0.000000010 0.000001523 20 6 -0.000000565 0.000001281 0.000001395 21 6 -0.000000043 -0.000000660 0.000002048 22 6 0.000000693 -0.000001234 -0.000001401 23 6 -0.000000858 0.000000621 0.000001615 24 6 0.000000230 -0.000000348 -0.000001573 25 6 -0.000000535 -0.000000219 0.000002070 26 6 0.000000456 -0.000000745 -0.000002033 27 6 -0.000000177 0.000000301 -0.000001517 28 6 0.000000299 -0.000000443 -0.000002425 29 6 -0.000000399 0.000000617 -0.000001652 30 6 -0.000000237 0.000000177 -0.000002014 31 6 -0.000000562 0.000000379 -0.000002206 32 1 0.000000325 -0.000000538 -0.000000515 33 1 0.000000513 -0.000000662 0.000000662 34 1 0.000000795 -0.000000945 0.000000886 35 1 -0.000000620 0.000000833 -0.000001049 36 1 -0.000000498 0.000000740 -0.000000735 37 1 -0.000000272 0.000000296 -0.000001635 38 1 -0.000000473 0.000000586 0.000000966 39 1 -0.000000903 0.000001380 0.000000939 40 1 0.000000252 -0.000000353 0.000001388 41 1 -0.000001096 0.000001751 0.000001636 42 1 0.000000958 -0.000001133 0.000002282 43 1 0.000001035 -0.000001807 -0.000001647 44 1 -0.000000264 0.000000698 0.000003303 45 1 0.000000782 -0.000001248 -0.000002308 46 1 -0.000000516 0.000000613 -0.000001046 47 1 0.000000387 -0.000000804 -0.000002662 48 1 -0.000000803 0.000001089 -0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003790 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000083 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= 6.14D-11 DEPred=-3.66D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.43829121D-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: 0.45162 0.54838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 -0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 -0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 0.00000 2.59946 R12 2.50133 0.00000 -0.00000 0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 -0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 -0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 -0.00000 0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 -0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 -0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 0.00000 2.63777 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 0.00000 2.65204 R42 2.04308 0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 -0.00000 0.00000 -0.00000 2.61985 R46 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R49 2.64987 -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 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.889507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645144 2.625602 2 9 0 -3.560380 -0.997017 1.758470 3 9 0 -6.956541 -0.901353 -1.468933 4 8 0 -0.770053 0.266324 -1.211790 5 7 0 -2.127410 1.985370 0.758431 6 7 0 1.553463 -1.072889 0.258504 7 7 0 -1.847151 2.694283 -0.356584 8 7 0 -3.715120 3.485903 0.629579 9 7 0 8.604797 0.948114 -1.738052 10 6 0 -1.495739 -0.219747 -0.106956 11 6 0 -0.874993 -1.587789 0.300829 12 6 0 -1.371145 0.792302 1.060034 13 6 0 -2.971509 -0.418701 -0.465823 14 6 0 -0.802831 -2.540067 -0.894119 15 6 0 0.486434 -1.413601 0.912338 16 6 0 -3.933701 -0.792073 0.472935 17 6 0 -3.419122 -0.218008 -1.772633 18 6 0 2.652041 -0.969279 1.079841 19 6 0 -5.274921 -0.960544 0.168018 20 6 0 -4.754765 -0.376497 -2.130777 21 6 0 -3.248266 2.459379 1.322242 22 6 0 2.407036 -1.242436 2.403199 23 6 0 -5.662752 -0.745291 -1.148033 24 6 0 3.938454 -0.572861 0.494679 25 6 0 -2.827843 3.582710 -0.387834 26 6 0 5.135991 -0.650141 1.222197 27 6 0 3.975496 -0.100837 -0.826438 28 6 0 6.337637 -0.258612 0.653761 29 6 0 5.172004 0.291876 -1.406231 30 6 0 6.360794 0.216244 -0.666393 31 6 0 7.597635 0.619486 -1.257413 32 1 0 -1.535688 -2.012695 1.063689 33 1 0 -0.318978 1.059880 1.182452 34 1 0 -1.749373 0.384432 1.996076 35 1 0 -0.130771 -2.138360 -1.653800 36 1 0 -1.793459 -2.675395 -1.336226 37 1 0 -0.427958 -3.516450 -0.576257 38 1 0 -0.979130 1.217312 -1.286383 39 1 0 -2.687001 0.064194 -2.521125 40 1 0 -5.989051 -1.246845 0.931394 41 1 0 -5.092935 -0.218773 -3.149156 42 1 0 -3.672752 2.036728 2.221832 43 1 0 3.089897 -1.218583 3.241061 44 1 0 -2.894418 4.325746 -1.170366 45 1 0 5.135249 -1.030801 2.238666 46 1 0 3.048569 -0.045097 -1.387220 47 1 0 7.260733 -0.322601 1.220844 48 1 0 5.194273 0.659023 -2.427353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450892 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550902 4.266662 6.300971 0.000000 5 N 4.998590 3.456605 6.051019 2.946067 0.000000 6 N 2.562269 5.329826 8.685254 3.058428 4.811621 7 N 5.874084 4.586317 6.346006 2.790431 1.350688 8 N 7.092971 4.625464 5.844534 4.736006 2.188384 9 N 9.346484 12.806277 15.673168 9.414329 11.067456 10 C 3.817430 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112079 6.370909 2.395154 3.813846 12 C 3.594510 2.912426 6.360879 2.408142 1.444407 13 C 4.996170 2.372488 4.137592 2.423248 2.826810 14 C 3.952457 4.125688 6.394055 2.824503 4.996500 15 C 1.749860 4.155260 7.831394 2.985436 4.290557 16 C 5.230960 1.354241 3.594490 3.737268 3.325416 17 C 6.230562 3.618770 3.615596 2.750761 3.595787 18 C 2.537307 6.249438 9.941112 4.299885 5.628179 19 C 6.549093 2.338913 2.347543 4.868563 4.351301 20 C 7.389890 4.115561 2.358248 4.139527 4.563873 21 C 5.881054 3.497769 5.730313 4.168015 1.341226 22 C 1.713114 6.007159 10.138359 5.043649 5.803895 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616402 11.075405 5.078021 6.588536 25 C 7.018636 5.110492 6.190455 3.988962 2.087109 26 C 4.704941 8.719792 12.390909 6.453337 7.740671 27 C 4.966001 8.017127 10.980122 4.775305 6.641501 28 C 6.079131 9.986809 13.477912 7.367163 8.758049 29 C 6.285009 9.377159 12.187262 5.945293 7.799688 30 C 6.760637 10.285022 13.388223 7.151849 8.786896 31 C 8.185519 11.670901 14.634949 8.375262 10.025256 32 H 2.798283 2.369324 6.085631 3.310276 4.053128 33 H 3.249190 3.881921 7.411715 2.562342 2.075272 34 H 3.285821 2.290110 6.385462 3.356103 2.058563 35 H 4.398228 4.970761 6.939417 2.527164 5.177893 36 H 4.823024 3.939048 5.460975 3.117139 5.120727 37 H 3.893257 4.648716 7.089288 3.851013 5.910969 38 H 5.148873 4.564782 6.344408 0.976553 2.467736 39 H 6.424230 4.494874 4.502040 2.330215 3.841815 40 H 6.966787 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600402 4.761934 5.377902 42 H 5.774128 3.070984 5.747812 4.832159 2.128911 43 H 2.450279 6.817137 11.100253 6.077175 6.606744 44 H 7.961950 6.111742 6.626655 4.581873 3.128245 45 H 4.438191 8.708944 12.648100 6.961377 8.002162 46 H 4.890284 7.381038 10.042016 3.835314 5.959645 47 H 6.784024 10.855430 14.481047 8.411781 9.678728 48 H 7.108607 9.844163 12.288028 6.099590 8.094162 6 7 8 9 10 6 N 0.000000 7 N 5.112151 0.000000 8 N 6.976980 2.255768 0.000000 9 N 7.602105 10.686476 12.799468 0.000000 10 C 3.187325 2.945738 4.381778 10.297824 0.000000 11 C 2.482803 4.439980 5.823809 10.022687 1.556649 12 C 3.560157 2.418867 3.596525 10.362093 1.549720 13 C 4.629037 3.311613 4.122959 11.725937 1.531752 14 C 3.005540 5.364510 6.864066 10.068917 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498527 4.146863 4.286420 12.850316 2.570504 17 C 5.439020 3.599684 4.424613 12.080383 2.544383 18 C 1.375573 5.977267 7.784094 6.859462 4.378854 19 C 6.829907 5.038112 4.734650 14.139400 3.860908 20 C 6.781399 4.586030 4.859893 13.430812 3.839489 21 C 6.055168 2.199263 1.323437 12.334683 3.505949 22 C 2.314530 6.419677 7.936227 7.769215 4.751675 23 C 7.359308 5.197679 4.985597 14.379801 4.327128 24 C 2.448262 6.698664 8.664234 5.391958 5.478786 25 C 6.425589 1.323645 1.353426 11.809718 4.038820 26 C 3.733889 7.902024 9.787758 4.832195 6.777295 27 C 2.826346 6.475853 8.609893 4.833401 5.519620 28 C 4.869044 8.759631 10.727529 3.509554 7.870322 29 C 4.210436 7.492787 9.660606 3.510672 6.812391 30 C 5.062384 8.579454 10.672125 2.592225 7.888483 31 C 6.457101 9.711862 11.821823 1.163351 9.204201 32 H 3.327824 4.926441 5.930679 10.929116 2.141651 33 H 2.984697 2.715735 4.210111 9.390186 2.164436 34 H 4.006453 3.298482 3.917984 11.021356 2.202750 35 H 2.762024 5.289912 7.049377 9.265180 2.817258 36 H 4.038945 5.458573 6.746760 11.018848 2.762237 37 H 3.254818 6.374603 7.828948 10.142620 3.496949 38 H 3.747762 1.949213 4.037704 9.598339 1.929526 39 H 5.196232 3.508269 4.763618 11.353379 2.707017 40 H 7.574468 5.860607 5.259350 14.997473 4.724718 41 H 7.517731 5.178752 5.468257 13.819577 4.711136 42 H 6.390438 3.226984 2.153410 12.946195 3.905678 43 H 3.358199 7.254517 8.675269 7.739526 5.764976 44 H 7.139368 2.102542 2.149113 11.998442 4.873259 45 H 4.092921 8.328594 10.065724 5.636324 7.080236 46 H 2.449511 5.703901 7.891954 5.655194 4.724438 47 H 5.836262 9.723343 11.632869 3.489454 8.857168 48 H 4.844466 7.616562 9.834296 3.491473 7.135316 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837533 4.485194 17 C 3.556422 3.638535 1.395847 3.606761 4.887932 18 C 3.664611 4.391991 5.858030 4.277853 2.217055 19 C 4.446396 4.371227 2.449705 4.860310 5.826876 20 C 4.736304 4.795440 2.440053 4.672060 6.148683 21 C 4.801592 2.524179 3.399576 5.990565 5.395923 22 C 3.912919 4.496544 6.151306 4.781150 2.437350 23 C 5.072636 5.065336 2.795507 5.186957 6.519528 24 C 4.923101 5.511364 6.978102 5.317748 3.577390 25 C 5.569735 3.464775 4.004748 6.468801 6.134982 26 C 6.153050 6.667065 8.284595 6.581810 4.721998 27 C 5.197019 5.739604 6.963617 5.365337 4.113423 28 C 7.342567 7.790687 9.377595 7.654231 5.969710 29 C 6.558458 7.010399 8.228371 6.631804 5.498998 30 C 7.519752 7.943254 9.356028 7.678974 6.297372 31 C 8.893009 9.264958 10.649472 8.982349 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184002 2.615293 34 H 2.743731 1.088849 2.863492 4.219225 3.066961 35 H 2.162769 4.182368 3.526799 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733862 38 H 3.224698 2.416605 2.705444 3.781911 3.728800 39 H 3.738429 3.884110 2.130352 3.602696 4.903390 40 H 5.164054 5.049725 3.426894 5.648168 6.477660 41 H 5.618509 5.708877 3.426470 5.373881 7.003764 42 H 4.965364 2.862824 3.707339 6.236397 5.560429 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419689 4.447501 4.797093 7.182649 6.979107 45 H 6.339436 6.859012 8.567873 6.881353 4.849450 46 H 4.541337 5.120953 6.101630 4.615334 3.704768 47 H 8.284754 8.705067 10.370769 8.626198 6.868521 48 H 7.023328 7.435345 8.466941 6.967801 6.132949 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616020 6.749817 0.000000 19 C 1.385723 2.785943 7.979236 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429736 4.095833 6.828475 4.139497 4.715408 22 C 6.643319 7.240935 1.373287 8.005495 8.520456 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875236 7.707174 1.467794 9.227311 9.083151 25 C 4.593754 4.088121 7.273500 5.190213 4.735630 26 C 9.101694 9.074453 2.508410 10.468749 10.447218 27 C 8.044972 7.455829 2.477827 9.343353 8.831463 28 C 10.286770 10.054023 3.777593 11.643888 11.437173 29 C 9.360559 8.614040 3.757829 10.638847 9.975592 30 C 10.406315 9.851858 4.267277 11.724800 11.227262 31 C 11.745565 11.060551 5.696124 13.047262 12.423226 32 H 2.754881 3.848759 4.315791 3.986365 4.821225 33 H 4.123028 4.469498 3.599301 5.447252 5.719866 34 H 2.911256 4.165833 4.695153 4.192880 5.161619 35 H 4.560457 3.809872 4.072294 5.582880 4.971216 36 H 3.376477 2.978587 5.339539 4.162215 3.832177 37 H 4.562156 4.610650 4.326329 5.529887 5.567504 38 H 3.982752 2.872307 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522299 3.870260 2.149937 40 H 2.154407 3.869730 8.646823 1.083833 3.414361 41 H 3.846042 2.167134 8.856203 3.403967 1.084588 42 H 3.335994 4.593900 7.095296 3.970987 5.093095 43 H 7.561439 8.276812 2.219177 8.915176 9.544867 44 H 5.474726 4.613431 7.991491 5.950036 5.147268 45 H 9.242329 9.483059 2.740982 10.614337 10.832014 46 H 7.264313 6.481471 2.664157 8.516883 7.845682 47 H 11.229208 11.091940 4.655976 12.595952 12.474312 48 H 9.686963 8.682650 4.627605 10.907015 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711890 8.830621 0.000000 24 C 7.843996 2.536931 9.742247 0.000000 25 C 2.088776 7.646951 5.229359 7.989391 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161434 27 C 7.959540 3.767476 9.665121 1.403399 7.748956 28 C 9.986184 4.413396 12.144654 2.424900 9.992332 29 C 9.112825 4.950850 10.887347 2.425464 8.710010 30 C 10.065802 5.213669 12.071544 2.799734 9.789880 31 C 11.299265 6.618848 13.330883 4.228608 10.873245 32 H 4.795750 4.234697 4.850843 5.688860 5.923271 33 H 3.249441 3.771211 6.102927 4.611355 3.889071 34 H 2.646911 4.481984 5.145505 5.960032 4.132204 35 H 6.301969 4.868509 5.727063 4.860590 6.450388 36 H 5.962367 5.803519 4.328064 6.373985 6.413523 37 H 6.875243 4.699520 5.950573 5.373748 7.496200 38 H 3.673776 5.579380 5.080085 5.528067 3.133726 39 H 4.563266 7.204544 3.375758 7.307363 4.117125 40 H 4.626096 8.524113 2.163803 9.959936 5.920996 41 H 5.528897 9.387550 2.146254 9.745199 5.216015 42 H 1.080780 6.910110 4.801637 8.229426 3.148696 43 H 7.575064 1.081149 9.802908 2.946120 8.440435 44 H 3.133947 8.478233 5.777507 8.570698 1.081153 45 H 9.127131 2.741352 11.320250 2.164144 9.570466 46 H 7.298200 4.026470 8.742688 2.147550 6.977964 47 H 10.871465 5.079609 13.145596 3.409910 10.937032 48 H 9.411547 5.892239 11.021967 3.410703 8.778493 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811239 6.131960 8.076763 7.510306 8.385451 33 H 5.716855 4.881128 6.806501 6.118986 6.982071 34 H 7.005531 6.401266 8.222837 7.712959 8.537673 35 H 6.182631 4.658053 7.120294 5.838387 6.975639 36 H 7.659273 6.337908 8.712956 7.571479 8.677679 37 H 6.512118 5.578477 7.609186 6.822886 7.747792 38 H 6.868409 5.147561 7.712170 6.221515 7.433775 39 H 8.701835 6.876632 9.572261 7.940956 9.237193 40 H 11.144827 10.183099 12.369354 11.506577 12.538430 41 H 11.132194 9.361911 12.046649 10.424373 11.727799 42 H 9.263502 8.506282 10.389192 9.717873 10.598493 43 H 2.930091 4.310243 4.261863 5.311683 5.293930 44 H 9.745321 8.179771 10.467789 9.021913 10.139081 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877697 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295761 3.306842 0.000000 34 H 9.899849 2.580935 1.778833 0.000000 35 H 8.215296 3.061753 4.278841 4.722918 0.000000 36 H 9.952643 2.503040 4.740265 4.524237 1.775893 37 H 9.054285 2.485512 4.903848 4.855916 1.774415 38 H 8.597623 4.033056 2.560415 3.472967 3.480695 39 H 10.376852 4.299986 4.507261 4.624587 3.483936 40 H 13.887840 4.520671 6.126478 4.665777 6.465097 41 H 12.858147 5.798295 6.571792 6.165767 5.526661 42 H 11.880039 4.722940 3.644495 2.545670 6.708019 43 H 6.628308 5.173742 4.587995 5.247684 5.931135 44 H 11.127764 6.856602 4.778549 5.183768 7.046710 45 H 4.583596 6.844421 5.935918 7.032763 6.641456 46 H 4.599187 5.558220 4.377735 5.886548 3.815890 47 H 2.672600 8.958691 7.704852 9.070992 8.136024 48 H 2.673289 8.038522 6.602069 8.237497 6.064638 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115727 4.659055 2.402310 0.000000 40 H 4.978538 6.192728 6.007488 4.954014 0.000000 41 H 4.495359 6.265501 4.738741 2.502602 4.302423 42 H 6.196420 7.013970 4.498290 5.230511 4.220465 43 H 6.849893 5.676919 6.556547 8.259592 9.368173 44 H 7.089119 8.242356 3.652965 4.475310 6.711775 45 H 7.968158 6.712042 7.407132 9.221833 11.202932 46 H 5.510564 4.979376 4.222109 5.847602 9.407378 47 H 9.698074 8.517406 8.749448 10.635288 13.285134 48 H 7.819035 7.243660 6.302730 7.904245 11.831326 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430400 7.574252 0.000000 44 H 5.422338 4.165623 9.274282 0.000000 45 H 11.588950 9.326891 2.285503 10.236682 0.000000 46 H 8.331788 7.907933 4.774909 7.380407 4.298010 47 H 13.104228 11.229848 4.720162 11.421563 2.460729 48 H 10.349792 10.106292 6.331250 8.969493 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865560 0.0629285 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572994627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030027592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3117. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000871 -0.000001401 -0.000001104 2 9 0.000000597 -0.000000849 0.000000719 3 9 -0.000000502 0.000000916 0.000001965 4 8 -0.000000384 0.000000639 0.000000435 5 7 0.000000430 -0.000000407 0.000001738 6 7 0.000000102 -0.000000174 -0.000001047 7 7 -0.000000104 0.000000210 0.000002095 8 7 0.000000336 -0.000000198 0.000003034 9 7 -0.000000543 0.000000705 -0.000002466 10 6 -0.000000022 0.000000087 0.000000435 11 6 0.000000096 -0.000000146 -0.000000479 12 6 0.000000384 -0.000000528 0.000000906 13 6 -0.000000131 0.000000303 0.000000843 14 6 -0.000000360 0.000000463 -0.000001014 15 6 0.000000259 -0.000000511 -0.000000876 16 6 0.000000147 -0.000000183 0.000001047 17 6 -0.000000641 0.000000990 0.000001039 18 6 0.000000390 -0.000000642 -0.000001377 19 6 0.000000026 0.000000023 0.000001325 20 6 -0.000000760 0.000001203 0.000001485 21 6 0.000000507 -0.000000608 0.000002431 22 6 0.000000824 -0.000001315 -0.000001516 23 6 -0.000000389 0.000000727 0.000001568 24 6 0.000000127 -0.000000369 -0.000001648 25 6 -0.000000071 0.000000254 0.000002920 26 6 0.000000417 -0.000000771 -0.000002113 27 6 -0.000000253 0.000000325 -0.000001383 28 6 0.000000248 -0.000000502 -0.000002328 29 6 -0.000000473 0.000000602 -0.000001602 30 6 -0.000000202 0.000000184 -0.000002056 31 6 -0.000000481 0.000000434 -0.000002246 32 1 0.000000325 -0.000000531 -0.000000497 33 1 0.000000443 -0.000000626 0.000000685 34 1 0.000000706 -0.000001019 0.000000841 35 1 -0.000000604 0.000000856 -0.000001056 36 1 -0.000000523 0.000000724 -0.000000757 37 1 -0.000000272 0.000000298 -0.000001663 38 1 -0.000000415 0.000000682 0.000000999 39 1 -0.000000857 0.000001364 0.000000983 40 1 0.000000303 -0.000000358 0.000001448 41 1 -0.000001074 0.000001747 0.000001683 42 1 0.000000812 -0.000001110 0.000002398 43 1 0.000001098 -0.000001779 -0.000001675 44 1 -0.000000290 0.000000650 0.000003296 45 1 0.000000765 -0.000001308 -0.000002279 46 1 -0.000000464 0.000000643 -0.000001054 47 1 0.000000415 -0.000000825 -0.000002659 48 1 -0.000000811 0.000001132 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.14D-11 DEPred=-3.89D-11 R=-2.92D-01 Trust test=-2.92D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.61473866D-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= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.471576D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645149 2.625602 2 9 0 -3.560379 -0.997015 1.758472 3 9 0 -6.956544 -0.901351 -1.468927 4 8 0 -0.770053 0.266317 -1.211794 5 7 0 -2.127405 1.985371 0.758424 6 7 0 1.553462 -1.072890 0.258505 7 7 0 -1.847146 2.694280 -0.356592 8 7 0 -3.715111 3.485908 0.629571 9 7 0 8.604792 0.948128 -1.738047 10 6 0 -1.495738 -0.219750 -0.106958 11 6 0 -0.874994 -1.587792 0.300830 12 6 0 -1.371143 0.792302 1.060029 13 6 0 -2.971509 -0.418702 -0.465823 14 6 0 -0.802833 -2.540072 -0.894116 15 6 0 0.486433 -1.413604 0.912338 16 6 0 -3.933700 -0.792072 0.472937 17 6 0 -3.419124 -0.218012 -1.772633 18 6 0 2.652040 -0.969282 1.079841 19 6 0 -5.274921 -0.960542 0.168022 20 6 0 -4.754767 -0.376499 -2.130775 21 6 0 -3.248259 2.459385 1.322236 22 6 0 2.407036 -1.242441 2.403199 23 6 0 -5.662753 -0.745290 -1.148028 24 6 0 3.938452 -0.572861 0.494679 25 6 0 -2.827835 3.582710 -0.387843 26 6 0 5.135991 -0.650153 1.222194 27 6 0 3.975492 -0.100822 -0.826432 28 6 0 6.337636 -0.258621 0.653758 29 6 0 5.172000 0.291894 -1.406223 30 6 0 6.360791 0.216250 -0.666390 31 6 0 7.597631 0.619496 -1.257408 32 1 0 -1.535690 -2.012695 1.063691 33 1 0 -0.318975 1.059878 1.182447 34 1 0 -1.749371 0.384434 1.996073 35 1 0 -0.130772 -2.138367 -1.653798 36 1 0 -1.793462 -2.675400 -1.336223 37 1 0 -0.427961 -3.516454 -0.576253 38 1 0 -0.979128 1.217306 -1.286387 39 1 0 -2.687003 0.064189 -2.521126 40 1 0 -5.989051 -1.246840 0.931400 41 1 0 -5.092939 -0.218777 -3.149153 42 1 0 -3.672744 2.036737 2.221829 43 1 0 3.089898 -1.218588 3.241061 44 1 0 -2.894410 4.325745 -1.170376 45 1 0 5.135251 -1.030825 2.238657 46 1 0 3.048564 -0.045074 -1.387210 47 1 0 7.260734 -0.322619 1.220838 48 1 0 5.194267 0.659053 -2.427342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550905 4.266662 6.300971 0.000000 5 N 4.998594 3.456607 6.051019 2.946067 0.000000 6 N 2.562269 5.329824 8.685254 3.058427 4.811617 7 N 5.874088 4.586318 6.346006 2.790430 1.350688 8 N 7.092975 4.625468 5.844538 4.736006 2.188384 9 N 9.346484 12.806272 15.673167 9.414326 11.067443 10 C 3.817432 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594514 2.912427 6.360879 2.408142 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952456 4.125688 6.394057 2.824503 4.996500 15 C 1.749860 4.155259 7.831394 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230564 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249436 9.941112 4.299885 5.628177 19 C 6.549093 2.338913 2.347543 4.868563 4.351302 20 C 7.389891 4.115561 2.358248 4.139527 4.563872 21 C 5.881057 3.497773 5.730315 4.168016 1.341226 22 C 1.713114 6.007157 10.138358 5.043651 5.803895 23 C 7.500753 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616399 11.075404 5.078021 6.588530 25 C 7.018640 5.110495 6.190458 3.988962 2.087109 26 C 4.704941 8.719791 12.390909 6.453338 7.740671 27 C 4.966001 8.017122 10.980121 4.775301 6.641485 28 C 6.079131 9.986807 13.477912 7.367163 8.758046 29 C 6.285008 9.377154 12.187261 5.945288 7.799671 30 C 6.760637 10.285018 13.388223 7.151847 8.786886 31 C 8.185519 11.670897 14.634949 8.375259 10.025245 32 H 2.798282 2.369323 6.085630 3.310276 4.053128 33 H 3.249194 3.881921 7.411715 2.562342 2.075272 34 H 3.285825 2.290110 6.385461 3.356103 2.058563 35 H 4.398226 4.970762 6.939419 2.527164 5.177893 36 H 4.823023 3.939049 5.460977 3.117138 5.120727 37 H 3.893254 4.648716 7.089289 3.851013 5.910969 38 H 5.148876 4.564782 6.344409 0.976553 2.467735 39 H 6.424231 4.494874 4.502041 2.330215 3.841814 40 H 6.966786 2.577772 2.610933 5.841307 5.038791 41 H 8.342802 5.199921 2.600402 4.761934 5.377901 42 H 5.774132 3.070989 5.747815 4.832159 2.128912 43 H 2.450279 6.817136 11.100252 6.077177 6.606746 44 H 7.961953 6.111745 6.626658 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961380 8.002169 46 H 4.890283 7.381032 10.042015 3.835306 5.959623 47 H 6.784024 10.855429 14.481048 8.411783 9.678729 48 H 7.108606 9.844156 12.288027 6.099583 8.094140 6 7 8 9 10 6 N 0.000000 7 N 5.112147 0.000000 8 N 6.976975 2.255768 0.000000 9 N 7.602105 10.686462 12.799452 0.000000 10 C 3.187324 2.945738 4.381779 10.297821 0.000000 11 C 2.482803 4.439980 5.823810 10.022687 1.556649 12 C 3.560154 2.418867 3.596525 10.362085 1.549720 13 C 4.629036 3.311613 4.122962 11.725934 1.531752 14 C 3.005542 5.364509 6.864067 10.068921 2.546298 15 C 1.296971 4.891880 6.460507 8.860591 2.528489 16 C 5.498526 4.146864 4.286424 12.850313 2.570504 17 C 5.439020 3.599684 4.424615 12.080382 2.544383 18 C 1.375573 5.977265 7.784090 6.859462 4.378853 19 C 6.829906 5.038113 4.734654 14.139398 3.860908 20 C 6.781399 4.586030 4.859896 13.430812 3.839489 21 C 6.055164 2.199263 1.323437 12.334669 3.505950 22 C 2.314530 6.419679 7.936228 7.769215 4.751676 23 C 7.359308 5.197679 4.985600 14.379800 4.327128 24 C 2.448262 6.698658 8.664227 5.391958 5.478785 25 C 6.425585 1.323645 1.353425 11.809702 4.038821 26 C 3.733888 7.902025 9.787758 4.832195 6.777295 27 C 2.826347 6.475836 8.609875 4.833400 5.519615 28 C 4.869044 8.759628 10.727526 3.509554 7.870321 29 C 4.210436 7.492769 9.660586 3.510672 6.812386 30 C 5.062384 8.579443 10.672113 2.592225 7.888480 31 C 6.457101 9.711849 11.821808 1.163351 9.204197 32 H 3.327824 4.926441 5.930681 10.929116 2.141651 33 H 2.984692 2.715735 4.210111 9.390176 2.164436 34 H 4.006450 3.298482 3.917984 11.021348 2.202750 35 H 2.762026 5.289911 7.049378 9.265184 2.817258 36 H 4.038947 5.458573 6.746762 11.018852 2.762236 37 H 3.254821 6.374602 7.828949 10.142628 3.496949 38 H 3.747760 1.949211 4.037704 9.598332 1.929526 39 H 5.196233 3.508268 4.763619 11.353378 2.707017 40 H 7.574466 5.860608 5.259355 14.997470 4.724718 41 H 7.517731 5.178752 5.468259 13.819578 4.711137 42 H 6.390434 3.226984 2.153410 12.946181 3.905679 43 H 3.358199 7.254519 8.675270 7.739524 5.764977 44 H 7.139364 2.102542 2.149113 11.998425 4.873259 45 H 4.092919 8.328601 10.065731 5.636324 7.080238 46 H 2.449514 5.703876 7.891929 5.655193 4.724430 47 H 5.836261 9.723345 11.632869 3.489454 8.857168 48 H 4.844467 7.616537 9.834268 3.491472 7.135310 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063788 0.000000 15 C 1.502587 2.887633 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556423 3.638535 1.395847 3.606762 4.887933 18 C 3.664611 4.391989 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736304 4.795440 2.440053 4.672061 6.148683 21 C 4.801593 2.524179 3.399578 5.990567 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065336 2.795507 5.186958 6.519528 24 C 4.923101 5.511360 6.978101 5.317749 3.577390 25 C 5.569735 3.464775 4.004750 6.468802 6.134982 26 C 6.153049 6.667066 8.284596 6.581808 4.721997 27 C 5.197019 5.739592 6.963613 5.365344 4.113423 28 C 7.342567 7.790685 9.377594 7.654230 5.969709 29 C 6.558459 7.010387 8.228368 6.631811 5.498999 30 C 7.519752 7.943247 9.356026 7.678977 6.297372 31 C 8.893009 9.264950 10.649469 8.982353 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863491 4.219225 3.066960 35 H 2.162769 4.182368 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690367 1.093214 3.441813 37 H 2.165376 4.704508 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781910 3.728801 39 H 3.738429 3.884110 2.130352 3.602697 4.903391 40 H 5.164053 5.049725 3.426894 5.648169 6.477659 41 H 5.618510 5.708876 3.426470 5.373882 7.003765 42 H 4.965365 2.862825 3.707342 6.236400 5.560429 43 H 4.949912 5.357374 7.149927 5.830897 3.498429 44 H 6.419689 4.447501 4.797095 7.182649 6.979106 45 H 6.339434 6.859017 8.567874 6.881347 4.849448 46 H 4.541339 5.120936 6.101625 4.615346 3.704769 47 H 8.284753 8.705068 10.370769 8.626195 6.868520 48 H 7.023329 7.435329 8.466936 6.967811 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616019 6.749817 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429739 4.095834 6.828472 4.139500 4.715410 22 C 6.643318 7.240936 1.373287 8.005494 8.520457 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875234 7.707175 1.467794 9.227310 9.083151 25 C 4.593756 4.088123 7.273497 5.190216 4.735632 26 C 9.101694 9.074454 2.508410 10.468749 10.447219 27 C 8.044968 7.455828 2.477827 9.343351 8.831463 28 C 10.286769 10.054023 3.777593 11.643888 11.437173 29 C 9.360556 8.614038 3.757829 10.638844 9.975592 30 C 10.406313 9.851857 4.267277 11.724798 11.227262 31 C 11.745562 11.060550 5.696124 13.047259 12.423225 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599298 5.447252 5.719866 34 H 2.911255 4.165832 4.695151 4.192878 5.161618 35 H 4.560458 3.809874 4.072295 5.582882 4.971219 36 H 3.376478 2.978588 5.339540 4.162217 3.832178 37 H 4.562156 4.610651 4.326331 5.529888 5.567505 38 H 3.982753 2.872307 4.854439 5.031120 4.184335 39 H 3.354378 1.084380 6.522300 3.870260 2.149937 40 H 2.154407 3.869730 8.646821 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403967 1.084588 42 H 3.335998 4.593902 7.095292 3.970991 5.093097 43 H 7.561439 8.276813 2.219176 8.915175 9.544868 44 H 5.474729 4.613432 7.991488 5.950039 5.147270 45 H 9.242329 9.483061 2.740982 10.614337 10.832015 46 H 7.264308 6.481469 2.664157 8.516879 7.845681 47 H 11.229207 11.091941 4.655976 12.595952 12.474313 48 H 9.686958 8.682648 4.627605 10.907011 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711893 8.830621 0.000000 24 C 7.843990 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229362 7.989384 0.000000 26 C 8.942867 3.031959 11.056214 1.403336 9.161434 27 C 7.959523 3.767475 9.665120 1.403399 7.748938 28 C 9.986180 4.413396 12.144654 2.424900 9.992328 29 C 9.112807 4.950849 10.887345 2.425464 8.709990 30 C 10.065790 5.213669 12.071544 2.799734 9.789867 31 C 11.299252 6.618847 13.330882 4.228608 10.873230 32 H 4.795752 4.234697 4.850842 5.688860 5.923272 33 H 3.249441 3.771212 6.102926 4.611350 3.889071 34 H 2.646911 4.481985 5.145504 5.960028 4.132204 35 H 6.301970 4.868508 5.727066 4.860591 6.450388 36 H 5.962370 5.803518 4.328066 6.373987 6.413524 37 H 6.875245 4.699519 5.950574 5.373751 7.496201 38 H 3.673776 5.579382 5.080086 5.528064 3.133725 39 H 4.563267 7.204546 3.375758 7.307364 4.117125 40 H 4.626100 8.524112 2.163803 9.959934 5.921000 41 H 5.528899 9.387551 2.146254 9.745200 5.216017 42 H 1.080780 6.910110 4.801640 8.229420 3.148696 43 H 7.575064 1.081149 9.802908 2.946119 8.440437 44 H 3.133947 8.478234 5.777510 8.570691 1.081153 45 H 9.127137 2.741353 11.320250 2.164144 9.570473 46 H 7.298177 4.026468 8.742686 2.147550 6.977938 47 H 10.871465 5.079610 13.145596 3.409910 10.937032 48 H 9.411523 5.892237 11.021965 3.410703 8.778465 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385774 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716856 4.881113 6.806499 6.118972 6.982062 34 H 7.005532 6.401256 8.222835 7.712948 8.537666 35 H 6.182629 4.658061 7.120293 5.838395 6.975643 36 H 7.659271 6.337915 8.712956 7.571485 8.677682 37 H 6.512116 5.578488 7.609186 6.822898 7.747798 38 H 6.868411 5.147551 7.712170 6.221505 7.433769 39 H 8.701836 6.876631 9.572262 7.940956 9.237194 40 H 11.144826 10.183096 12.369352 11.506574 12.538428 41 H 11.132195 9.361912 12.046650 10.424373 11.727800 42 H 9.263502 8.506267 10.389188 9.717857 10.598482 43 H 2.930092 4.310241 4.261863 5.311681 5.293929 44 H 9.745321 8.179752 10.467786 9.021892 10.139068 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295751 3.306842 0.000000 34 H 9.899841 2.580935 1.778833 0.000000 35 H 8.215300 3.061753 4.278840 4.722917 0.000000 36 H 9.952647 2.503040 4.740264 4.524237 1.775893 37 H 9.054292 2.485512 4.903847 4.855916 1.774415 38 H 8.597617 4.033056 2.560416 3.472967 3.480695 39 H 10.376852 4.299986 4.507261 4.624586 3.483938 40 H 13.887837 4.520670 6.126478 4.665776 6.465098 41 H 12.858148 5.798295 6.571792 6.165766 5.526664 42 H 11.880027 4.722943 3.644494 2.545670 6.708021 43 H 6.628306 5.173742 4.587997 5.247685 5.931134 44 H 11.127748 6.856602 4.778548 5.183767 7.046711 45 H 4.583596 6.844419 5.935925 7.032768 6.641450 46 H 4.599187 5.558222 4.377713 5.886533 3.815904 47 H 2.672600 8.958690 7.704853 9.070993 8.136021 48 H 2.673289 8.038524 6.602050 8.237483 6.064649 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977283 4.818357 0.000000 39 H 3.115727 4.659056 2.402310 0.000000 40 H 4.978540 6.192728 6.007489 4.954014 0.000000 41 H 4.495360 6.265502 4.738742 2.502602 4.302423 42 H 6.196424 7.013973 4.498290 5.230511 4.220469 43 H 6.849892 5.676918 6.556549 8.259594 9.368172 44 H 7.089120 8.242356 3.652965 4.475310 6.711778 45 H 7.968152 6.712034 7.407136 9.221835 11.202932 46 H 5.510574 4.979394 4.222093 5.847600 9.407373 47 H 9.698072 8.517403 8.749450 10.635289 13.285133 48 H 7.819045 7.243676 6.302716 7.904244 11.831321 41 42 43 44 45 41 H 0.000000 42 H 5.995977 0.000000 43 H 10.430402 7.574253 0.000000 44 H 5.422340 4.165623 9.274284 0.000000 45 H 11.588952 9.326897 2.285506 10.236689 0.000000 46 H 8.331788 7.907913 4.774907 7.380380 4.298010 47 H 13.104230 11.229848 4.720162 11.421564 2.460729 48 H 10.349792 10.106270 6.331248 8.969463 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865558 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573840750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030873789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1335. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1335 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000913 -0.000001410 -0.000001071 2 9 0.000000603 -0.000000849 0.000000765 3 9 -0.000000484 0.000000919 0.000001965 4 8 -0.000000405 0.000000623 0.000000490 5 7 0.000000303 -0.000000334 0.000001854 6 7 0.000000037 -0.000000198 -0.000001126 7 7 -0.000000000 0.000000291 0.000002131 8 7 0.000000372 -0.000000255 0.000003287 9 7 -0.000000571 0.000000685 -0.000002452 10 6 -0.000000042 0.000000100 0.000000339 11 6 0.000000054 -0.000000190 -0.000000506 12 6 0.000000378 -0.000000558 0.000000935 13 6 -0.000000189 0.000000282 0.000000868 14 6 -0.000000356 0.000000496 -0.000001027 15 6 0.000000319 -0.000000472 -0.000000889 16 6 0.000000137 -0.000000149 0.000000854 17 6 -0.000000562 0.000000981 0.000001140 18 6 0.000000333 -0.000000652 -0.000001406 19 6 0.000000109 0.000000019 0.000001388 20 6 -0.000000691 0.000001227 0.000001447 21 6 0.000000433 -0.000000647 0.000002370 22 6 0.000000778 -0.000001327 -0.000001409 23 6 -0.000000500 0.000000694 0.000001621 24 6 0.000000200 -0.000000357 -0.000001619 25 6 -0.000000081 0.000000188 0.000002709 26 6 0.000000454 -0.000000763 -0.000002065 27 6 -0.000000251 0.000000327 -0.000001459 28 6 0.000000234 -0.000000472 -0.000002370 29 6 -0.000000405 0.000000597 -0.000001601 30 6 -0.000000193 0.000000191 -0.000002069 31 6 -0.000000493 0.000000433 -0.000002238 32 1 0.000000337 -0.000000535 -0.000000498 33 1 0.000000457 -0.000000629 0.000000685 34 1 0.000000727 -0.000000992 0.000000837 35 1 -0.000000618 0.000000845 -0.000001041 36 1 -0.000000506 0.000000727 -0.000000747 37 1 -0.000000271 0.000000296 -0.000001659 38 1 -0.000000421 0.000000662 0.000000982 39 1 -0.000000872 0.000001369 0.000000978 40 1 0.000000293 -0.000000358 0.000001432 41 1 -0.000001088 0.000001750 0.000001656 42 1 0.000000863 -0.000001084 0.000002317 43 1 0.000001094 -0.000001785 -0.000001666 44 1 -0.000000292 0.000000682 0.000003275 45 1 0.000000760 -0.000001289 -0.000002287 46 1 -0.000000488 0.000000628 -0.000001054 47 1 0.000000409 -0.000000819 -0.000002647 48 1 -0.000000821 0.000001112 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.05105571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 -0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20713 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A59 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12879 -0.00000 0.00000 -0.00000 -0.00000 2.12879 A63 2.12510 0.00000 0.00000 0.00000 0.00000 2.12510 A64 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A65 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 -0.00000 0.00000 -0.00000 -0.00000 2.00420 A67 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 A68 2.15662 0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A70 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A75 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A76 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12568 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 0.00000 0.00000 -0.00000 -0.00000 -2.84975 D6 -0.76544 -0.00000 0.00000 -0.00000 -0.00000 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00000 -0.00000 1.34565 D8 3.00494 -0.00000 0.00000 -0.00000 -0.00000 3.00494 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 -1.01380 D11 1.06478 -0.00000 0.00000 -0.00000 -0.00000 1.06478 D12 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D13 1.94247 -0.00000 0.00000 -0.00001 -0.00001 1.94246 D14 -2.26214 -0.00000 0.00000 -0.00001 -0.00001 -2.26215 D15 -0.19338 -0.00000 0.00000 -0.00001 -0.00001 -0.19339 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02125 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -2.99234 -0.00000 0.00000 0.00000 0.00000 -2.99234 D19 0.15688 0.00000 0.00000 0.00001 0.00001 0.15689 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12485 -0.00000 0.00000 -0.00000 -0.00000 3.12485 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D23 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D24 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D25 3.13185 -0.00000 0.00000 -0.00000 -0.00000 3.13185 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13142 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13563 D84 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D85 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D86 -3.12577 -0.00000 0.00000 -0.00000 -0.00000 -3.12577 D87 3.12984 0.00000 0.00000 0.00000 0.00000 3.12984 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -2.96344 -0.00000 0.00000 -0.00002 -0.00002 -2.96347 D90 0.18049 -0.00000 0.00000 -0.00002 -0.00002 0.18047 D91 0.19369 -0.00000 0.00000 -0.00003 -0.00003 0.19366 D92 -2.94556 -0.00000 0.00000 -0.00003 -0.00003 -2.94559 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D97 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13930 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02390 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 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 0.000021 0.000004 NO Predicted change in Energy=-5.282637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645138 2.625602 2 9 0 -3.560382 -0.997020 1.758467 3 9 0 -6.956538 -0.901355 -1.468941 4 8 0 -0.770052 0.266332 -1.211785 5 7 0 -2.127415 1.985371 0.758439 6 7 0 1.553464 -1.072887 0.258504 7 7 0 -1.847156 2.694288 -0.356572 8 7 0 -3.715131 3.485897 0.629588 9 7 0 8.604801 0.948097 -1.738058 10 6 0 -1.495739 -0.219743 -0.106953 11 6 0 -0.874991 -1.587786 0.300828 12 6 0 -1.371149 0.792303 1.060039 13 6 0 -2.971508 -0.418698 -0.465823 14 6 0 -0.802829 -2.540060 -0.894122 15 6 0 0.486435 -1.413598 0.912337 16 6 0 -3.933701 -0.792075 0.472932 17 6 0 -3.419119 -0.218003 -1.772634 18 6 0 2.652042 -0.969277 1.079840 19 6 0 -5.274920 -0.960547 0.168013 20 6 0 -4.754761 -0.376494 -2.130781 21 6 0 -3.248275 2.459373 1.322249 22 6 0 2.407036 -1.242431 2.403199 23 6 0 -5.662749 -0.745292 -1.148038 24 6 0 3.938456 -0.572861 0.494678 25 6 0 -2.827853 3.582709 -0.387823 26 6 0 5.135990 -0.650125 1.222202 27 6 0 3.975502 -0.100858 -0.826447 28 6 0 6.337637 -0.258600 0.653764 29 6 0 5.172010 0.291851 -1.406240 30 6 0 6.360798 0.216235 -0.666397 31 6 0 7.597639 0.619473 -1.257418 32 1 0 -1.535687 -2.012694 1.063687 33 1 0 -0.318982 1.059882 1.182458 34 1 0 -1.749376 0.384429 1.996081 35 1 0 -0.130769 -2.138350 -1.653803 36 1 0 -1.793457 -2.675388 -1.336230 37 1 0 -0.427954 -3.516443 -0.576264 38 1 0 -0.979132 1.217320 -1.286376 39 1 0 -2.686997 0.064202 -2.521124 40 1 0 -5.989051 -1.246851 0.931387 41 1 0 -5.092930 -0.218768 -3.149160 42 1 0 -3.672761 2.036717 2.221837 43 1 0 3.089897 -1.218578 3.241062 44 1 0 -2.894429 4.325748 -1.170353 45 1 0 5.135247 -1.030767 2.238677 46 1 0 3.048577 -0.045130 -1.387232 47 1 0 7.260731 -0.322576 1.220852 48 1 0 5.194282 0.658982 -2.427369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450893 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550898 4.266661 6.300971 0.000000 5 N 4.998586 3.456603 6.051019 2.946067 0.000000 6 N 2.562269 5.329829 8.685253 3.058429 4.811627 7 N 5.874079 4.586315 6.346006 2.790432 1.350688 8 N 7.092967 4.625458 5.844530 4.736005 2.188384 9 N 9.346485 12.806282 15.673168 9.414332 11.067471 10 C 3.817428 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112080 6.370909 2.395154 3.813846 12 C 3.594506 2.912426 6.360880 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423248 2.826810 14 C 3.952459 4.125688 6.394052 2.824504 4.996500 15 C 1.749860 4.155262 7.831393 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230561 3.618770 3.615596 2.750762 3.595788 18 C 2.537307 6.249441 9.941112 4.299884 5.628183 19 C 6.549094 2.338913 2.347543 4.868563 4.351301 20 C 7.389889 4.115561 2.358248 4.139527 4.563874 21 C 5.881050 3.497764 5.730309 4.168014 1.341226 22 C 1.713114 6.007161 10.138359 5.043646 5.803894 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616406 11.075405 5.078022 6.588544 25 C 7.018632 5.110488 6.190452 3.988962 2.087109 26 C 4.704941 8.719794 12.390908 6.453334 7.740670 27 C 4.966002 8.017134 10.980122 4.775311 6.641521 28 C 6.079131 9.986812 13.477911 7.367161 8.758051 29 C 6.285009 9.377166 12.187262 5.945298 7.799709 30 C 6.760638 10.285026 13.388223 7.151851 8.786908 31 C 8.185520 11.670906 14.634949 8.375264 10.025270 32 H 2.798284 2.369326 6.085631 3.310276 4.053127 33 H 3.249186 3.881921 7.411715 2.562340 2.075271 34 H 3.285817 2.290111 6.385465 3.356103 2.058564 35 H 4.398230 4.970761 6.939413 2.527164 5.177893 36 H 4.823026 3.939047 5.460972 3.117140 5.120726 37 H 3.893261 4.648717 7.089285 3.851014 5.910969 38 H 5.148869 4.564781 6.344407 0.976553 2.467737 39 H 6.424227 4.494874 4.502040 2.330216 3.841817 40 H 6.966789 2.577773 2.610933 5.841306 5.038790 41 H 8.342799 5.199921 2.600403 4.761935 5.377903 42 H 5.774125 3.070977 5.747808 4.832157 2.128911 43 H 2.450278 6.817139 11.100253 6.077171 6.606743 44 H 7.961945 6.111738 6.626651 4.581872 3.128245 45 H 4.438191 8.708944 12.648100 6.961372 8.002152 46 H 4.890285 7.381047 10.042017 3.835325 5.959676 47 H 6.784024 10.855431 14.481046 8.411778 9.678725 48 H 7.108608 9.844171 12.288029 6.099598 8.094191 6 7 8 9 10 6 N 0.000000 7 N 5.112157 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602104 10.686492 12.799489 0.000000 10 C 3.187327 2.945739 4.381776 10.297828 0.000000 11 C 2.482803 4.439981 5.823808 10.022686 1.556649 12 C 3.560162 2.418867 3.596525 10.362104 1.549720 13 C 4.629038 3.311613 4.122956 11.725939 1.531752 14 C 3.005538 5.364511 6.864063 10.068911 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498529 4.146862 4.286415 12.850320 2.570504 17 C 5.439020 3.599686 4.424610 12.080383 2.544383 18 C 1.375573 5.977271 7.784099 6.859462 4.378854 19 C 6.829908 5.038111 4.734644 14.139402 3.860907 20 C 6.781398 4.586031 4.859890 13.430811 3.839489 21 C 6.055173 2.199263 1.323437 12.334702 3.505947 22 C 2.314530 6.419676 7.936228 7.769216 4.751674 23 C 7.359308 5.197679 4.985592 14.379801 4.327128 24 C 2.448262 6.698671 8.664243 5.391958 5.478788 25 C 6.425595 1.323645 1.353426 11.809738 4.038819 26 C 3.733890 7.902022 9.787759 4.832195 6.777294 27 C 2.826344 6.475876 8.609918 4.833400 5.519627 28 C 4.869045 8.759632 10.727534 3.509554 7.870322 29 C 4.210435 7.492810 9.660632 3.510672 6.812397 30 C 5.062384 8.579467 10.672142 2.592225 7.888487 31 C 6.457101 9.711876 11.821842 1.163351 9.204204 32 H 3.327824 4.926441 5.930677 10.929115 2.141651 33 H 2.984703 2.715734 4.210112 9.390198 2.164435 34 H 4.006457 3.298482 3.917984 11.021366 2.202751 35 H 2.762022 5.289913 7.049375 9.265174 2.817258 36 H 4.038944 5.458574 6.746755 11.018842 2.762237 37 H 3.254815 6.374604 7.828945 10.142611 3.496949 38 H 3.747765 1.949214 4.037704 9.598347 1.929525 39 H 5.196231 3.508271 4.763616 11.353378 2.707017 40 H 7.574469 5.860606 5.259344 14.997476 4.724718 41 H 7.517729 5.178754 5.468255 13.819574 4.711136 42 H 6.390442 3.226984 2.153410 12.946212 3.905675 43 H 3.358199 7.254515 8.675269 7.739528 5.764975 44 H 7.139374 2.102542 2.149113 11.998463 4.873258 45 H 4.092924 8.328583 10.065714 5.636323 7.080234 46 H 2.449508 5.703935 7.891987 5.655193 4.724448 47 H 5.836263 9.723340 11.632867 3.489454 8.857167 48 H 4.844464 7.616595 9.834331 3.491473 7.135325 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887634 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837532 4.485194 17 C 3.556422 3.638536 1.395847 3.606758 4.887931 18 C 3.664611 4.391995 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860308 5.826876 20 C 4.736303 4.795441 2.440053 4.672057 6.148682 21 C 4.801590 2.524179 3.399572 5.990562 5.395924 22 C 3.912919 4.496543 6.151305 4.781151 2.437350 23 C 5.072636 5.065337 2.795507 5.186954 6.519528 24 C 4.923101 5.511370 6.978103 5.317745 3.577391 25 C 5.569734 3.464775 4.004745 6.468800 6.134983 26 C 6.153051 6.667065 8.284595 6.581812 4.721998 27 C 5.197017 5.739620 6.963621 5.365327 4.113422 28 C 7.342568 7.790688 9.377595 7.654231 5.969710 29 C 6.558456 7.010415 8.228375 6.631794 5.498998 30 C 7.519751 7.943263 9.356030 7.678969 6.297372 31 C 8.893008 9.264968 10.649474 8.982343 7.707817 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184003 2.615295 34 H 2.743732 1.088849 2.863493 4.219226 3.066961 35 H 2.162769 4.182369 3.526797 1.090940 2.737020 36 H 2.169427 4.236193 2.690365 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781911 3.728800 39 H 3.738428 3.884111 2.130352 3.602694 4.903389 40 H 5.164054 5.049725 3.426894 5.648166 6.477661 41 H 5.618508 5.708877 3.426470 5.373877 7.003763 42 H 4.965361 2.862824 3.707335 6.236393 5.560429 43 H 4.949912 5.357372 7.149926 5.830898 3.498429 44 H 6.419688 4.447501 4.797090 7.182647 6.979107 45 H 6.339439 6.859005 8.567871 6.881361 4.849452 46 H 4.541335 5.120977 6.101636 4.615317 3.704766 47 H 8.284755 8.705065 10.370768 8.626201 6.868522 48 H 7.023326 7.435366 8.466946 6.967787 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979237 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429731 4.095831 6.828480 4.139493 4.715405 22 C 6.643320 7.240933 1.373288 8.005496 8.520455 23 C 2.370515 2.387892 8.611002 1.388790 1.387889 24 C 7.875238 7.707174 1.467795 9.227313 9.083150 25 C 4.593749 4.088119 7.273504 5.190209 4.735627 26 C 9.101695 9.074451 2.508411 10.468750 10.447216 27 C 8.044977 7.455831 2.477827 9.343357 8.831464 28 C 10.286772 10.054021 3.777593 11.643889 11.437171 29 C 9.360564 8.614041 3.757829 10.638850 9.975592 30 C 10.406318 9.851857 4.267277 11.724802 11.227261 31 C 11.745568 11.060550 5.696124 13.047264 12.423224 32 H 2.754882 3.848759 4.315791 3.986365 4.821225 33 H 4.123029 4.469498 3.599305 5.447252 5.719866 34 H 2.911258 4.165835 4.695156 4.192882 5.161621 35 H 4.560455 3.809869 4.072293 5.582878 4.971212 36 H 3.376475 2.978585 5.339538 4.162212 3.832173 37 H 4.562155 4.610648 4.326328 5.529885 5.567501 38 H 3.982751 2.872305 4.854442 5.031118 4.184333 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856201 3.403967 1.084588 42 H 3.335989 4.593898 7.095300 3.970982 5.093092 43 H 7.561440 8.276810 2.219177 8.915177 9.544866 44 H 5.474722 4.613429 7.991495 5.950032 5.147265 45 H 9.242328 9.483057 2.740983 10.614337 10.832012 46 H 7.264319 6.481474 2.664157 8.516887 7.845684 47 H 11.229208 11.091938 4.655977 12.595952 12.474309 48 H 9.686969 8.682653 4.627605 10.907019 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711887 8.830621 0.000000 24 C 7.844005 2.536932 9.742247 0.000000 25 C 2.088776 7.646950 5.229355 7.989400 0.000000 26 C 8.942868 3.031958 11.056214 1.403336 9.161434 27 C 7.959562 3.767477 9.665123 1.403399 7.748980 28 C 9.986188 4.413396 12.144654 2.424900 9.992335 29 C 9.112849 4.950852 10.887348 2.425464 8.710037 30 C 10.065817 5.213670 12.071545 2.799734 9.789896 31 C 11.299282 6.618849 13.330883 4.228608 10.873263 32 H 4.795748 4.234697 4.850843 5.688860 5.923269 33 H 3.249442 3.771210 6.102927 4.611363 3.889071 34 H 2.646912 4.481983 5.145508 5.960037 4.132204 35 H 6.301967 4.868510 5.727060 4.860587 6.450387 36 H 5.962363 5.803519 4.328061 6.373983 6.413520 37 H 6.875241 4.699521 5.950570 5.373744 7.496198 38 H 3.673776 5.579378 5.080084 5.528071 3.133725 39 H 4.563265 7.204542 3.375758 7.307362 4.117123 40 H 4.626091 8.524115 2.163803 9.959938 5.920992 41 H 5.528895 9.387548 2.146254 9.745197 5.216013 42 H 1.080780 6.910111 4.801633 8.229435 3.148697 43 H 7.575064 1.081149 9.802908 2.946121 8.440435 44 H 3.133947 8.478232 5.777503 8.570707 1.081153 45 H 9.127122 2.741350 11.320249 2.164144 9.570456 46 H 7.298231 4.026471 8.742691 2.147549 6.977999 47 H 10.871464 5.079609 13.145595 3.409910 10.937029 48 H 9.411579 5.892240 11.021969 3.410703 8.778529 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510304 8.385451 33 H 5.716854 4.881148 6.806503 6.119006 6.982082 34 H 7.005530 6.401280 8.222838 7.712973 8.537681 35 H 6.182634 4.658041 7.120294 5.838376 6.975634 36 H 7.659275 6.337899 8.712957 7.571469 8.677674 37 H 6.512122 5.578462 7.609187 6.822871 7.747784 38 H 6.868408 5.147574 7.712171 6.221528 7.433782 39 H 8.701832 6.876632 9.572259 7.940957 9.237192 40 H 11.144829 10.183104 12.369355 11.506581 12.538433 41 H 11.132191 9.361910 12.046646 10.424371 11.727797 42 H 9.263503 8.506303 10.389196 9.717895 10.598507 43 H 2.930090 4.310246 4.261864 5.311686 5.293932 44 H 9.745320 8.179796 10.467793 9.021941 10.139098 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295773 3.306842 0.000000 34 H 9.899858 2.580935 1.778833 0.000000 35 H 8.215290 3.061753 4.278842 4.722918 0.000000 36 H 9.952638 2.503040 4.740265 4.524237 1.775893 37 H 9.054276 2.485512 4.903849 4.855916 1.774415 38 H 8.597631 4.033056 2.560415 3.472968 3.480696 39 H 10.376850 4.299986 4.507261 4.624589 3.483933 40 H 13.887843 4.520672 6.126479 4.665780 6.465095 41 H 12.858145 5.798295 6.571792 6.165769 5.526657 42 H 11.880055 4.722936 3.644496 2.545669 6.708016 43 H 6.628310 5.173742 4.587994 5.247682 5.931135 44 H 11.127783 6.856600 4.778549 5.183768 7.046709 45 H 4.583595 6.844424 5.935909 7.032756 6.641465 46 H 4.599187 5.558218 4.377763 5.886568 3.815870 47 H 2.672599 8.958692 7.704849 9.070989 8.136027 48 H 2.673289 8.038520 6.602094 8.237516 6.064622 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115725 4.659053 2.402309 0.000000 40 H 4.978536 6.192727 6.007487 4.954014 0.000000 41 H 4.495356 6.265497 4.738739 2.502602 4.302423 42 H 6.196415 7.013967 4.498289 5.230509 4.220460 43 H 6.849893 5.676921 6.556545 8.259589 9.368175 44 H 7.089116 8.242354 3.652965 4.475309 6.711770 45 H 7.968166 6.712054 7.407126 9.221831 11.202933 46 H 5.510549 4.979352 4.222131 5.847604 9.407383 47 H 9.698077 8.517411 8.749446 10.635284 13.285135 48 H 7.819022 7.243639 6.302749 7.904247 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995974 0.000000 43 H 10.430398 7.574253 0.000000 44 H 5.422335 4.165623 9.274281 0.000000 45 H 11.588948 9.326883 2.285498 10.236671 0.000000 46 H 8.331787 7.907961 4.774913 7.380443 4.298010 47 H 13.104225 11.229848 4.720161 11.421561 2.460728 48 H 10.349790 10.106321 6.331254 8.969532 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865562 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572429861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029462699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000833 -0.000001365 -0.000001145 2 9 0.000000588 -0.000000851 0.000000719 3 9 -0.000000570 0.000000910 0.000001950 4 8 -0.000000399 0.000000654 0.000000337 5 7 0.000000298 -0.000000320 0.000001642 6 7 0.000000078 -0.000000165 -0.000001007 7 7 -0.000000184 0.000000050 0.000001937 8 7 0.000000080 -0.000000319 0.000002866 9 7 -0.000000538 0.000000697 -0.000002476 10 6 -0.000000014 0.000000044 0.000000569 11 6 0.000000129 -0.000000088 -0.000000523 12 6 0.000000450 -0.000000513 0.000000888 13 6 -0.000000101 0.000000338 0.000000757 14 6 -0.000000363 0.000000432 -0.000001012 15 6 0.000000269 -0.000000557 -0.000000857 16 6 0.000000166 -0.000000199 0.000001141 17 6 -0.000000675 0.000001008 0.000001012 18 6 0.000000406 -0.000000614 -0.000001381 19 6 -0.000000083 0.000000027 0.000001253 20 6 -0.000000812 0.000001176 0.000001519 21 6 0.000000733 -0.000000618 0.000002611 22 6 0.000000848 -0.000001353 -0.000001480 23 6 -0.000000233 0.000000757 0.000001574 24 6 0.000000153 -0.000000372 -0.000001662 25 6 0.000000219 0.000000384 0.000003152 26 6 0.000000415 -0.000000777 -0.000002117 27 6 -0.000000299 0.000000335 -0.000001366 28 6 0.000000205 -0.000000502 -0.000002330 29 6 -0.000000424 0.000000589 -0.000001559 30 6 -0.000000145 0.000000208 -0.000002111 31 6 -0.000000526 0.000000438 -0.000002223 32 1 0.000000318 -0.000000532 -0.000000476 33 1 0.000000416 -0.000000611 0.000000694 34 1 0.000000675 -0.000001048 0.000000815 35 1 -0.000000609 0.000000859 -0.000001044 36 1 -0.000000526 0.000000718 -0.000000759 37 1 -0.000000271 0.000000296 -0.000001671 38 1 -0.000000382 0.000000706 0.000001025 39 1 -0.000000844 0.000001355 0.000001006 40 1 0.000000328 -0.000000360 0.000001468 41 1 -0.000001072 0.000001746 0.000001693 42 1 0.000000764 -0.000001079 0.000002404 43 1 0.000001124 -0.000001766 -0.000001697 44 1 -0.000000313 0.000000654 0.000003277 45 1 0.000000751 -0.000001327 -0.000002280 46 1 -0.000000459 0.000000650 -0.000001057 47 1 0.000000423 -0.000000835 -0.000002650 48 1 -0.000000829 0.000001142 -0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001113 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 0.000000036 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -4.41D-11 DEPred=-5.28D-12 R= 8.35D+00 Trust test= 8.35D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.43286515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 -0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.814553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645153 2.625603 2 9 0 -3.560378 -0.997014 1.758473 3 9 0 -6.956545 -0.901350 -1.468923 4 8 0 -0.770053 0.266313 -1.211796 5 7 0 -2.127403 1.985371 0.758419 6 7 0 1.553461 -1.072891 0.258506 7 7 0 -1.847143 2.694277 -0.356599 8 7 0 -3.715105 3.485912 0.629566 9 7 0 8.604789 0.948137 -1.738044 10 6 0 -1.495738 -0.219752 -0.106959 11 6 0 -0.874994 -1.587794 0.300831 12 6 0 -1.371142 0.792301 1.060027 13 6 0 -2.971509 -0.418704 -0.465823 14 6 0 -0.802835 -2.540076 -0.894113 15 6 0 0.486433 -1.413606 0.912339 16 6 0 -3.933700 -0.792072 0.472938 17 6 0 -3.419124 -0.218014 -1.772633 18 6 0 2.652039 -0.969283 1.079842 19 6 0 -5.274921 -0.960540 0.168025 20 6 0 -4.754769 -0.376501 -2.130774 21 6 0 -3.248254 2.459389 1.322233 22 6 0 2.407036 -1.242444 2.403199 23 6 0 -5.662754 -0.745290 -1.148026 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827830 3.582710 -0.387849 26 6 0 5.135991 -0.650162 1.222191 27 6 0 3.975489 -0.100811 -0.826428 28 6 0 6.337636 -0.258627 0.653756 29 6 0 5.171996 0.291908 -1.406218 30 6 0 6.360789 0.216255 -0.666388 31 6 0 7.597629 0.619504 -1.257406 32 1 0 -1.535691 -2.012696 1.063693 33 1 0 -0.318974 1.059876 1.182444 34 1 0 -1.749371 0.384435 1.996071 35 1 0 -0.130774 -2.138373 -1.653796 36 1 0 -1.793463 -2.675404 -1.336220 37 1 0 -0.427963 -3.516458 -0.576249 38 1 0 -0.979126 1.217302 -1.286390 39 1 0 -2.687004 0.064185 -2.521126 40 1 0 -5.989051 -1.246838 0.931403 41 1 0 -5.092941 -0.218779 -3.149152 42 1 0 -3.672739 2.036744 2.221826 43 1 0 3.089898 -1.218592 3.241061 44 1 0 -2.894403 4.325744 -1.170383 45 1 0 5.135253 -1.030843 2.238651 46 1 0 3.048560 -0.045056 -1.387204 47 1 0 7.260735 -0.322632 1.220834 48 1 0 5.194261 0.659075 -2.427334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550907 4.266662 6.300971 0.000000 5 N 4.998597 3.456608 6.051019 2.946066 0.000000 6 N 2.562269 5.329822 8.685254 3.058426 4.811614 7 N 5.874091 4.586320 6.346006 2.790429 1.350688 8 N 7.092978 4.625472 5.844541 4.736007 2.188384 9 N 9.346483 12.806269 15.673166 9.414324 11.067435 10 C 3.817434 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395155 3.813846 12 C 3.594516 2.912427 6.360878 2.408143 1.444407 13 C 4.996172 2.372488 4.137592 2.423249 2.826811 14 C 3.952454 4.125688 6.394058 2.824503 4.996500 15 C 1.749860 4.155258 7.831394 2.985437 4.290556 16 C 5.230961 1.354241 3.594490 3.737268 3.325417 17 C 6.230565 3.618770 3.615596 2.750761 3.595786 18 C 2.537307 6.249435 9.941112 4.299886 5.628175 19 C 6.549093 2.338913 2.347543 4.868564 4.351302 20 C 7.389892 4.115561 2.358248 4.139527 4.563872 21 C 5.881060 3.497777 5.730318 4.168017 1.341226 22 C 1.713114 6.007157 10.138359 5.043653 5.803897 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616398 11.075404 5.078020 6.588527 25 C 7.018643 5.110498 6.190461 3.988963 2.087109 26 C 4.704941 8.719790 12.390909 6.453339 7.740672 27 C 4.966000 8.017118 10.980120 4.775297 6.641474 28 C 6.079131 9.986806 13.477912 7.367163 8.758045 29 C 6.285008 9.377150 12.187260 5.945284 7.799660 30 C 6.760637 10.285015 13.388222 7.151845 8.786879 31 C 8.185518 11.670894 14.634948 8.375256 10.025237 32 H 2.798282 2.369322 6.085630 3.310276 4.053128 33 H 3.249197 3.881921 7.411715 2.562343 2.075272 34 H 3.285829 2.290109 6.385459 3.356103 2.058563 35 H 4.398225 4.970761 6.939421 2.527163 5.177892 36 H 4.823022 3.939048 5.460979 3.117138 5.120727 37 H 3.893252 4.648715 7.089291 3.851013 5.910969 38 H 5.148878 4.564783 6.344410 0.976553 2.467735 39 H 6.424233 4.494874 4.502041 2.330215 3.841813 40 H 6.966786 2.577772 2.610933 5.841307 5.038792 41 H 8.342803 5.199921 2.600402 4.761934 5.377900 42 H 5.774135 3.070994 5.747818 4.832161 2.128912 43 H 2.450279 6.817136 11.100253 6.077179 6.606747 44 H 7.961956 6.111748 6.626661 4.581873 3.128245 45 H 4.438191 8.708944 12.648101 6.961382 8.002174 46 H 4.890283 7.381027 10.042014 3.835299 5.959607 47 H 6.784024 10.855429 14.481048 8.411783 9.678731 48 H 7.108606 9.844152 12.288026 6.099577 8.094124 6 7 8 9 10 6 N 0.000000 7 N 5.112143 0.000000 8 N 6.976972 2.255768 0.000000 9 N 7.602105 10.686453 12.799440 0.000000 10 C 3.187322 2.945737 4.381780 10.297818 0.000000 11 C 2.482803 4.439979 5.823812 10.022687 1.556649 12 C 3.560151 2.418867 3.596525 10.362079 1.549720 13 C 4.629035 3.311613 4.122964 11.725932 1.531752 14 C 3.005543 5.364508 6.864069 10.068924 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498525 4.146864 4.286428 12.850311 2.570504 17 C 5.439020 3.599683 4.424616 12.080381 2.544383 18 C 1.375573 5.977263 7.784088 6.859462 4.378852 19 C 6.829906 5.038113 4.734658 14.139396 3.860908 20 C 6.781399 4.586029 4.859898 13.430811 3.839489 21 C 6.055161 2.199263 1.323437 12.334658 3.505951 22 C 2.314530 6.419680 7.936228 7.769214 4.751677 23 C 7.359308 5.197679 4.985603 14.379799 4.327128 24 C 2.448262 6.698654 8.664222 5.391957 5.478783 25 C 6.425582 1.323645 1.353425 11.809690 4.038822 26 C 3.733887 7.902026 9.787758 4.832195 6.777295 27 C 2.826348 6.475824 8.609862 4.833400 5.519611 28 C 4.869043 8.759627 10.727523 3.509554 7.870321 29 C 4.210437 7.492756 9.660571 3.510671 6.812382 30 C 5.062384 8.579436 10.672103 2.592225 7.888478 31 C 6.457101 9.711841 11.821797 1.163351 9.204194 32 H 3.327824 4.926441 5.930682 10.929116 2.141651 33 H 2.984689 2.715736 4.210110 9.390169 2.164436 34 H 4.006448 3.298482 3.917984 11.021343 2.202749 35 H 2.762027 5.289910 7.049379 9.265187 2.817258 36 H 4.038948 5.458572 6.746764 11.018855 2.762237 37 H 3.254823 6.374602 7.828951 10.142632 3.496949 38 H 3.747757 1.949210 4.037704 9.598327 1.929526 39 H 5.196233 3.508266 4.763619 11.353377 2.707017 40 H 7.574465 5.860609 5.259359 14.997467 4.724718 41 H 7.517732 5.178750 5.468261 13.819578 4.711137 42 H 6.390432 3.226984 2.153410 12.946171 3.905681 43 H 3.358199 7.254521 8.675271 7.739523 5.764979 44 H 7.139361 2.102542 2.149113 11.998412 4.873260 45 H 4.092918 8.328607 10.065736 5.636324 7.080240 46 H 2.449515 5.703858 7.891910 5.655193 4.724425 47 H 5.836261 9.723347 11.632869 3.489455 8.857169 48 H 4.844468 7.616519 9.834249 3.491472 7.135305 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837534 4.485193 17 C 3.556423 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391987 5.858030 4.277855 2.217054 19 C 4.446397 4.371226 2.449705 4.860311 5.826875 20 C 4.736305 4.795439 2.440053 4.672063 6.148684 21 C 4.801594 2.524180 3.399580 5.990568 5.395923 22 C 3.912919 4.496546 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519528 24 C 4.923101 5.511357 6.978100 5.317751 3.577390 25 C 5.569736 3.464775 4.004752 6.468803 6.134981 26 C 6.153048 6.667066 8.284596 6.581806 4.721996 27 C 5.197020 5.739584 6.963611 5.365349 4.113424 28 C 7.342566 7.790684 9.377594 7.654230 5.969709 29 C 6.558459 7.010379 8.228365 6.631816 5.498999 30 C 7.519752 7.943242 9.356025 7.678980 6.297372 31 C 8.893009 9.264944 10.649467 8.982355 7.707817 32 H 1.094997 2.809822 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863490 4.219225 3.066960 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705445 3.781911 3.728800 39 H 3.738430 3.884109 2.130352 3.602699 4.903392 40 H 5.164053 5.049725 3.426894 5.648169 6.477659 41 H 5.618510 5.708875 3.426470 5.373884 7.003766 42 H 4.965367 2.862825 3.707344 6.236402 5.560430 43 H 4.949912 5.357376 7.149928 5.830896 3.498429 44 H 6.419689 4.447502 4.797096 7.182650 6.979106 45 H 6.339433 6.859022 8.567875 6.881343 4.849447 46 H 4.541341 5.120924 6.101622 4.615355 3.704770 47 H 8.284752 8.705069 10.370769 8.626193 6.868520 48 H 7.023330 7.435318 8.466933 6.967819 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429743 4.095836 6.828470 4.139504 4.715412 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707174 1.467794 9.227309 9.083151 25 C 4.593759 4.088124 7.273494 5.190220 4.735634 26 C 9.101693 9.074455 2.508410 10.468749 10.447219 27 C 8.044965 7.455826 2.477827 9.343348 8.831462 28 C 10.286769 10.054023 3.777593 11.643887 11.437174 29 C 9.360553 8.614037 3.757829 10.638842 9.975591 30 C 10.406311 9.851857 4.267277 11.724797 11.227262 31 C 11.745560 11.060549 5.696124 13.047258 12.423225 32 H 2.754880 3.848759 4.315791 3.986364 4.821225 33 H 4.123028 4.469499 3.599296 5.447251 5.719866 34 H 2.911253 4.165831 4.695151 4.192877 5.161616 35 H 4.560458 3.809876 4.072295 5.582882 4.971220 36 H 3.376478 2.978590 5.339540 4.162218 3.832180 37 H 4.562156 4.610652 4.326332 5.529888 5.567507 38 H 3.982754 2.872308 4.854438 5.031120 4.184335 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856204 3.403966 1.084588 42 H 3.336002 4.593904 7.095290 3.970995 5.093099 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474731 4.613434 7.991486 5.950042 5.147272 45 H 9.242330 9.483062 2.740982 10.614338 10.832016 46 H 7.264304 6.481466 2.664158 8.516876 7.845679 47 H 11.229207 11.091942 4.655976 12.595952 12.474313 48 H 9.686955 8.682646 4.627605 10.907008 10.007176 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711895 8.830621 0.000000 24 C 7.843985 2.536931 9.742246 0.000000 25 C 2.088776 7.646952 5.229364 7.989379 0.000000 26 C 8.942867 3.031959 11.056215 1.403335 9.161434 27 C 7.959511 3.767474 9.665118 1.403399 7.748924 28 C 9.986178 4.413396 12.144654 2.424900 9.992326 29 C 9.112795 4.950849 10.887344 2.425463 8.709975 30 C 10.065782 5.213668 12.071543 2.799733 9.789858 31 C 11.299242 6.618847 13.330880 4.228607 10.873219 32 H 4.795754 4.234697 4.850842 5.688860 5.923273 33 H 3.249440 3.771213 6.102926 4.611346 3.889070 34 H 2.646911 4.481987 5.145502 5.960026 4.132204 35 H 6.301971 4.868508 5.727067 4.860593 6.450389 36 H 5.962372 5.803518 4.328068 6.373988 6.413526 37 H 6.875247 4.699518 5.950575 5.373753 7.496202 38 H 3.673776 5.579383 5.080087 5.528061 3.133726 39 H 4.563268 7.204547 3.375758 7.307364 4.117126 40 H 4.626103 8.524111 2.163803 9.959933 5.921003 41 H 5.528900 9.387553 2.146254 9.745200 5.216018 42 H 1.080780 6.910111 4.801643 8.229416 3.148696 43 H 7.575065 1.081149 9.802909 2.946119 8.440438 44 H 3.133947 8.478235 5.777512 8.570686 1.081153 45 H 9.127142 2.741354 11.320251 2.164144 9.570478 46 H 7.298160 4.026468 8.742684 2.147550 6.977919 47 H 10.871465 5.079610 13.145596 3.409910 10.937033 48 H 9.411506 5.892236 11.021962 3.410703 8.778444 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131962 8.076762 7.510308 8.385452 33 H 5.716857 4.881103 6.806498 6.118962 6.982056 34 H 7.005533 6.401249 8.222836 7.712941 8.537662 35 H 6.182627 4.658067 7.120292 5.838401 6.975646 36 H 7.659270 6.337920 8.712955 7.571490 8.677684 37 H 6.512114 5.578496 7.609186 6.822906 7.747802 38 H 6.868411 5.147543 7.712169 6.221497 7.433765 39 H 8.701837 6.876630 9.572263 7.940955 9.237193 40 H 11.144826 10.183094 12.369352 11.506571 12.538426 41 H 11.132196 9.361911 12.046650 10.424373 11.727800 42 H 9.263502 8.506256 10.389186 9.717845 10.598474 43 H 2.930093 4.310240 4.261863 5.311680 5.293928 44 H 9.745321 8.179738 10.467783 9.021876 10.139058 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295745 3.306841 0.000000 34 H 9.899837 2.580935 1.778833 0.000000 35 H 8.215303 3.061753 4.278840 4.722917 0.000000 36 H 9.952650 2.503040 4.740264 4.524237 1.775893 37 H 9.054296 2.485512 4.903847 4.855915 1.774415 38 H 8.597612 4.033056 2.560416 3.472966 3.480695 39 H 10.376851 4.299986 4.507261 4.624585 3.483940 40 H 13.887835 4.520670 6.126478 4.665775 6.465099 41 H 12.858148 5.798295 6.571792 6.165764 5.526666 42 H 11.880018 4.722945 3.644493 2.545670 6.708022 43 H 6.628305 5.173742 4.587998 5.247688 5.931133 44 H 11.127736 6.856603 4.778548 5.183767 7.046711 45 H 4.583596 6.844417 5.935930 7.032774 6.641445 46 H 4.599186 5.558223 4.377699 5.886523 3.815915 47 H 2.672600 8.958689 7.704854 9.070995 8.136019 48 H 2.673288 8.038525 6.602038 8.237474 6.064658 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115729 4.659058 2.402311 0.000000 40 H 4.978541 6.192729 6.007490 4.954014 0.000000 41 H 4.495362 6.265504 4.738742 2.502602 4.302423 42 H 6.196427 7.013975 4.498291 5.230513 4.220474 43 H 6.849892 5.676917 6.556550 8.259595 9.368171 44 H 7.089121 8.242357 3.652965 4.475311 6.711782 45 H 7.968148 6.712027 7.407139 9.221836 11.202932 46 H 5.510582 4.979407 4.222081 5.847598 9.407370 47 H 9.698070 8.517400 8.749450 10.635290 13.285132 48 H 7.819052 7.243687 6.302705 7.904242 11.831318 41 42 43 44 45 41 H 0.000000 42 H 5.995979 0.000000 43 H 10.430403 7.574254 0.000000 44 H 5.422341 4.165623 9.274285 0.000000 45 H 11.588952 9.326902 2.285508 10.236694 0.000000 46 H 8.331787 7.907898 4.774906 7.380360 4.298010 47 H 13.104231 11.229848 4.720163 11.421565 2.460729 48 H 10.349791 10.106254 6.331246 8.969441 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865557 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0574119785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0031152924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2824 2644. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 593. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000942 -0.000001450 -0.000001043 2 9 0.000000607 -0.000000843 0.000000766 3 9 -0.000000449 0.000000925 0.000001973 4 8 -0.000000419 0.000000617 0.000000550 5 7 0.000000354 -0.000000386 0.000001954 6 7 0.000000055 -0.000000218 -0.000001170 7 7 0.000000110 0.000000442 0.000002281 8 7 0.000000578 -0.000000141 0.000003500 9 7 -0.000000562 0.000000693 -0.000002452 10 6 -0.000000047 0.000000118 0.000000248 11 6 0.000000015 -0.000000233 -0.000000478 12 6 0.000000325 -0.000000561 0.000000953 13 6 -0.000000231 0.000000248 0.000000930 14 6 -0.000000349 0.000000523 -0.000001038 15 6 0.000000317 -0.000000433 -0.000000901 16 6 0.000000143 -0.000000128 0.000000740 17 6 -0.000000529 0.000000971 0.000001196 18 6 0.000000317 -0.000000673 -0.000001409 19 6 0.000000207 0.000000017 0.000001467 20 6 -0.000000630 0.000001250 0.000001417 21 6 0.000000265 -0.000000670 0.000002201 22 6 0.000000761 -0.000001286 -0.000001411 23 6 -0.000000630 0.000000665 0.000001612 24 6 0.000000181 -0.000000358 -0.000001607 25 6 -0.000000329 0.000000040 0.000002457 26 6 0.000000453 -0.000000768 -0.000002033 27 6 -0.000000248 0.000000320 -0.000001486 28 6 0.000000274 -0.000000471 -0.000002353 29 6 -0.000000443 0.000000603 -0.000001631 30 6 -0.000000216 0.000000182 -0.000002043 31 6 -0.000000448 0.000000433 -0.000002260 32 1 0.000000346 -0.000000533 -0.000000519 33 1 0.000000477 -0.000000642 0.000000679 34 1 0.000000755 -0.000000970 0.000000844 35 1 -0.000000617 0.000000840 -0.000001045 36 1 -0.000000499 0.000000733 -0.000000738 37 1 -0.000000271 0.000000296 -0.000001650 38 1 -0.000000432 0.000000643 0.000000961 39 1 -0.000000878 0.000001374 0.000000964 40 1 0.000000273 -0.000000358 0.000001417 41 1 -0.000001098 0.000001750 0.000001642 42 1 0.000000903 -0.000001093 0.000002293 43 1 0.000001078 -0.000001790 -0.000001658 44 1 -0.000000273 0.000000684 0.000003288 45 1 0.000000763 -0.000001274 -0.000002296 46 1 -0.000000493 0.000000619 -0.000001042 47 1 0.000000406 -0.000000811 -0.000002653 48 1 -0.000000812 0.000001106 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000046 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= 2.68D-11 DEPred=-9.81D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.27847621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.705144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645133 2.625602 2 9 0 -3.560384 -0.997022 1.758465 3 9 0 -6.956535 -0.901357 -1.468947 4 8 0 -0.770052 0.266338 -1.211781 5 7 0 -2.127419 1.985371 0.758446 6 7 0 1.553466 -1.072886 0.258503 7 7 0 -1.847161 2.694291 -0.356563 8 7 0 -3.715140 3.485892 0.629595 9 7 0 8.604805 0.948085 -1.738063 10 6 0 -1.495739 -0.219740 -0.106952 11 6 0 -0.874990 -1.587783 0.300827 12 6 0 -1.371151 0.792304 1.060044 13 6 0 -2.971507 -0.418696 -0.465823 14 6 0 -0.802827 -2.540055 -0.894125 15 6 0 0.486436 -1.413595 0.912337 16 6 0 -3.933701 -0.792075 0.472930 17 6 0 -3.419117 -0.218000 -1.772634 18 6 0 2.652043 -0.969274 1.079840 19 6 0 -5.274919 -0.960549 0.168009 20 6 0 -4.754759 -0.376491 -2.130783 21 6 0 -3.248283 2.459368 1.322253 22 6 0 2.407036 -1.242426 2.403199 23 6 0 -5.662747 -0.745292 -1.148042 24 6 0 3.938457 -0.572861 0.494677 25 6 0 -2.827861 3.582709 -0.387815 26 6 0 5.135990 -0.650113 1.222205 27 6 0 3.975506 -0.100872 -0.826453 28 6 0 6.337637 -0.258591 0.653766 29 6 0 5.172015 0.291834 -1.406247 30 6 0 6.360800 0.216229 -0.666401 31 6 0 7.597642 0.619463 -1.257422 32 1 0 -1.535686 -2.012694 1.063685 33 1 0 -0.318985 1.059884 1.182463 34 1 0 -1.749377 0.384428 1.996085 35 1 0 -0.130767 -2.138343 -1.653805 36 1 0 -1.793455 -2.675383 -1.336232 37 1 0 -0.427951 -3.516438 -0.576268 38 1 0 -0.979133 1.217326 -1.286371 39 1 0 -2.686995 0.064208 -2.521123 40 1 0 -5.989052 -1.246855 0.931381 41 1 0 -5.092927 -0.218765 -3.149162 42 1 0 -3.672769 2.036708 2.221840 43 1 0 3.089897 -1.218574 3.241062 44 1 0 -2.894437 4.325750 -1.170343 45 1 0 5.135245 -1.030743 2.238685 46 1 0 3.048582 -0.045153 -1.387241 47 1 0 7.260729 -0.322558 1.220858 48 1 0 5.194288 0.658953 -2.427380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550896 4.266661 6.300970 0.000000 5 N 4.998582 3.456601 6.051020 2.946067 0.000000 6 N 2.562269 5.329831 8.685253 3.058429 4.811631 7 N 5.874076 4.586314 6.346006 2.790433 1.350688 8 N 7.092964 4.625454 5.844525 4.736004 2.188384 9 N 9.346485 12.806286 15.673167 9.414334 11.067482 10 C 3.817426 2.889066 5.669209 1.408383 2.451621 11 C 2.840909 3.112080 6.370908 2.395154 3.813846 12 C 3.594502 2.912425 6.360880 2.408142 1.444407 13 C 4.996168 2.372487 4.137592 2.423248 2.826810 14 C 3.952461 4.125688 6.394050 2.824504 4.996500 15 C 1.749860 4.155264 7.831393 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737267 3.325414 17 C 6.230560 3.618770 3.615596 2.750761 3.595788 18 C 2.537307 6.249444 9.941112 4.299883 5.628186 19 C 6.549094 2.338913 2.347543 4.868563 4.351300 20 C 7.389889 4.115561 2.358248 4.139527 4.563874 21 C 5.881047 3.497759 5.730306 4.168014 1.341226 22 C 1.713114 6.007163 10.138359 5.043643 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616409 11.075405 5.078022 6.588549 25 C 7.018629 5.110484 6.190448 3.988961 2.087109 26 C 4.704941 8.719796 12.390908 6.453332 7.740669 27 C 4.966002 8.017139 10.980123 4.775315 6.641536 28 C 6.079132 9.986814 13.477911 7.367160 8.758053 29 C 6.285010 9.377171 12.187263 5.945303 7.799725 30 C 6.760638 10.285030 13.388223 7.151853 8.786918 31 C 8.185520 11.670910 14.634949 8.375266 10.025280 32 H 2.798284 2.369327 6.085631 3.310276 4.053127 33 H 3.249182 3.881921 7.411715 2.562339 2.075271 34 H 3.285814 2.290112 6.385467 3.356103 2.058564 35 H 4.398231 4.970761 6.939410 2.527165 5.177894 36 H 4.823027 3.939046 5.460969 3.117141 5.120726 37 H 3.893264 4.648717 7.089283 3.851014 5.910969 38 H 5.148867 4.564780 6.344406 0.976553 2.467738 39 H 6.424226 4.494874 4.502040 2.330216 3.841818 40 H 6.966790 2.577773 2.610933 5.841306 5.038789 41 H 8.342798 5.199921 2.600403 4.761934 5.377904 42 H 5.774122 3.070972 5.747805 4.832156 2.128911 43 H 2.450278 6.817141 11.100253 6.077168 6.606741 44 H 7.961942 6.111735 6.626647 4.581872 3.128245 45 H 4.438191 8.708944 12.648099 6.961369 8.002146 46 H 4.890285 7.381053 10.042018 3.835333 5.959697 47 H 6.784024 10.855432 14.481045 8.411776 9.678724 48 H 7.108609 9.844178 12.288030 6.099604 8.094212 6 7 8 9 10 6 N 0.000000 7 N 5.112161 0.000000 8 N 6.976989 2.255768 0.000000 9 N 7.602104 10.686504 12.799505 0.000000 10 C 3.187329 2.945739 4.381775 10.297831 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560166 2.418867 3.596525 10.362112 1.549720 13 C 4.629038 3.311613 4.122953 11.725941 1.531752 14 C 3.005536 5.364511 6.864061 10.068907 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498530 4.146861 4.286411 12.850322 2.570504 17 C 5.439019 3.599687 4.424607 12.080383 2.544383 18 C 1.375573 5.977273 7.784102 6.859462 4.378855 19 C 6.829909 5.038111 4.734640 14.139404 3.860907 20 C 6.781397 4.586032 4.859887 13.430811 3.839489 21 C 6.055177 2.199263 1.323437 12.334715 3.505945 22 C 2.314529 6.419674 7.936228 7.769217 4.751673 23 C 7.359308 5.197680 4.985588 14.379802 4.327128 24 C 2.448262 6.698676 8.664250 5.391958 5.478790 25 C 6.425599 1.323645 1.353426 11.809753 4.038818 26 C 3.733891 7.902021 9.787759 4.832195 6.777294 27 C 2.826344 6.475892 8.609935 4.833400 5.519631 28 C 4.869045 8.759634 10.727538 3.509554 7.870323 29 C 4.210434 7.492827 9.660652 3.510672 6.812402 30 C 5.062384 8.579476 10.672154 2.592225 7.888489 31 C 6.457100 9.711887 11.821856 1.163351 9.204207 32 H 3.327824 4.926441 5.930675 10.929115 2.141651 33 H 2.984708 2.715734 4.210113 9.390207 2.164435 34 H 4.006461 3.298482 3.917984 11.021373 2.202751 35 H 2.762021 5.289914 7.049373 9.265169 2.817257 36 H 4.038942 5.458575 6.746752 11.018838 2.762237 37 H 3.254812 6.374605 7.828943 10.142604 3.496949 38 H 3.747768 1.949215 4.037704 9.598354 1.929525 39 H 5.196230 3.508273 4.763615 11.353377 2.707017 40 H 7.574470 5.860605 5.259339 14.997478 4.724718 41 H 7.517728 5.178755 5.468252 13.819573 4.711136 42 H 6.390446 3.226984 2.153410 12.946225 3.905673 43 H 3.358200 7.254513 8.675269 7.739529 5.764974 44 H 7.139378 2.102542 2.149113 11.998479 4.873257 45 H 4.092925 8.328576 10.065708 5.636322 7.080232 46 H 2.449506 5.703959 7.892012 5.655193 4.724455 47 H 5.836264 9.723338 11.632867 3.489454 8.857166 48 H 4.844463 7.616619 9.834357 3.491473 7.135331 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063786 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.391997 5.858031 4.277852 2.217055 19 C 4.446396 4.371227 2.449705 4.860307 5.826877 20 C 4.736302 4.795441 2.440053 4.672055 6.148681 21 C 4.801589 2.524179 3.399569 5.990560 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072636 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511375 6.978104 5.317743 3.577391 25 C 5.569733 3.464774 4.004742 6.468798 6.134983 26 C 6.153052 6.667064 8.284595 6.581814 4.721999 27 C 5.197016 5.739631 6.963624 5.365319 4.113422 28 C 7.342568 7.790690 9.377595 7.654232 5.969711 29 C 6.558455 7.010427 8.228378 6.631787 5.498997 30 C 7.519751 7.943270 9.356032 7.678966 6.297372 31 C 8.893007 9.264975 10.649475 8.982339 7.707816 32 H 1.094997 2.809821 2.634731 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184003 2.615296 34 H 2.743732 1.088848 2.863495 4.219226 3.066962 35 H 2.162769 4.182369 3.526796 1.090940 2.737020 36 H 2.169427 4.236193 2.690364 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705442 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602693 4.903388 40 H 5.164054 5.049726 3.426894 5.648165 6.477662 41 H 5.618507 5.708878 3.426470 5.373875 7.003762 42 H 4.965359 2.862823 3.707332 6.236390 5.560429 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419687 4.447501 4.797088 7.182646 6.979107 45 H 6.339441 6.859000 8.567870 6.881367 4.849453 46 H 4.541333 5.120994 6.101641 4.615306 3.704765 47 H 8.284756 8.705064 10.370767 8.626203 6.868522 48 H 7.023324 7.435381 8.466950 6.967777 6.132947 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616023 6.749815 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429727 4.095829 6.828484 4.139489 4.715403 22 C 6.643320 7.240932 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875240 7.707174 1.467795 9.227314 9.083149 25 C 4.593746 4.088117 7.273507 5.190205 4.735625 26 C 9.101696 9.074450 2.508411 10.468750 10.447215 27 C 8.044980 7.455832 2.477827 9.343359 8.831464 28 C 10.286773 10.054020 3.777594 11.643890 11.437170 29 C 9.360568 8.614042 3.757830 10.638853 9.975592 30 C 10.406321 9.851857 4.267277 11.724804 11.227261 31 C 11.745571 11.060550 5.696124 13.047265 12.423224 32 H 2.754883 3.848759 4.315791 3.986366 4.821226 33 H 4.123029 4.469498 3.599308 5.447253 5.719866 34 H 2.911259 4.165837 4.695159 4.192884 5.161623 35 H 4.560454 3.809866 4.072292 5.582876 4.971210 36 H 3.376473 2.978583 5.339538 4.162210 3.832171 37 H 4.562154 4.610646 4.326326 5.529884 5.567499 38 H 3.982750 2.872305 4.854443 5.031117 4.184332 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646826 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335984 4.593895 7.095304 3.970977 5.093089 43 H 7.561441 8.276809 2.219177 8.915177 9.544865 44 H 5.474719 4.613427 7.991499 5.950028 5.147263 45 H 9.242328 9.483055 2.740984 10.614337 10.832011 46 H 7.264324 6.481476 2.664157 8.516891 7.845684 47 H 11.229208 11.091936 4.655977 12.595952 12.474308 48 H 9.686974 8.682654 4.627605 10.907022 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844012 2.536932 9.742247 0.000000 25 C 2.088776 7.646950 5.229352 7.989406 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161434 27 C 7.959578 3.767478 9.665124 1.403399 7.748998 28 C 9.986192 4.413396 12.144654 2.424900 9.992338 29 C 9.112866 4.950852 10.887349 2.425464 8.710056 30 C 10.065828 5.213671 12.071545 2.799734 9.789908 31 C 11.299295 6.618849 13.330883 4.228608 10.873277 32 H 4.795746 4.234698 4.850844 5.688860 5.923268 33 H 3.249443 3.771209 6.102927 4.611368 3.889072 34 H 2.646912 4.481983 5.145510 5.960041 4.132204 35 H 6.301965 4.868510 5.727058 4.860585 6.450386 36 H 5.962360 5.803519 4.328059 6.373982 6.413518 37 H 6.875239 4.699522 5.950569 5.373740 7.496197 38 H 3.673776 5.579377 5.080083 5.528073 3.133725 39 H 4.563264 7.204540 3.375758 7.307361 4.117122 40 H 4.626087 8.524116 2.163803 9.959940 5.920988 41 H 5.528893 9.387547 2.146254 9.745196 5.216010 42 H 1.080780 6.910112 4.801630 8.229441 3.148697 43 H 7.575064 1.081149 9.802908 2.946121 8.440434 44 H 3.133947 8.478231 5.777500 8.570714 1.081153 45 H 9.127116 2.741349 11.320249 2.164144 9.570449 46 H 7.298253 4.026472 8.742692 2.147549 6.978024 47 H 10.871464 5.079609 13.145594 3.409910 10.937029 48 H 9.411601 5.892241 11.021970 3.410703 8.778556 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811241 6.131958 8.076764 7.510303 8.385451 33 H 5.716854 4.881162 6.806505 6.119020 6.982090 34 H 7.005530 6.401290 8.222840 7.712983 8.537687 35 H 6.182636 4.658033 7.120295 5.838368 6.975631 36 H 7.659277 6.337893 8.712958 7.571463 8.677671 37 H 6.512124 5.578451 7.609187 6.822860 7.747778 38 H 6.868407 5.147583 7.712171 6.221538 7.433787 39 H 8.701831 6.876632 9.572257 7.940957 9.237191 40 H 11.144830 10.183107 12.369357 11.506584 12.538436 41 H 11.132190 9.361909 12.046644 10.424370 11.727795 42 H 9.263504 8.506318 10.389200 9.717912 10.598518 43 H 2.930090 4.310248 4.261864 5.311688 5.293934 44 H 9.745320 8.179814 10.467796 9.021961 10.139110 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295781 3.306842 0.000000 34 H 9.899865 2.580935 1.778833 0.000000 35 H 8.215286 3.061753 4.278843 4.722919 0.000000 36 H 9.952634 2.503039 4.740265 4.524237 1.775893 37 H 9.054269 2.485512 4.903849 4.855916 1.774415 38 H 8.597637 4.033056 2.560415 3.472968 3.480696 39 H 10.376850 4.299986 4.507261 4.624590 3.483930 40 H 13.887846 4.520673 6.126479 4.665781 6.465093 41 H 12.858143 5.798295 6.571792 6.165771 5.526653 42 H 11.880068 4.722934 3.644497 2.545669 6.708013 43 H 6.628311 5.173742 4.587992 5.247681 5.931136 44 H 11.127798 6.856599 4.778549 5.183768 7.046709 45 H 4.583595 6.844426 5.935903 7.032751 6.641471 46 H 4.599187 5.558216 4.377784 5.886582 3.815856 47 H 2.672599 8.958693 7.704848 9.070988 8.136030 48 H 2.673289 8.038518 6.602112 8.237529 6.064610 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115725 4.659052 2.402308 0.000000 40 H 4.978534 6.192726 6.007486 4.954014 0.000000 41 H 4.495353 6.265495 4.738739 2.502601 4.302423 42 H 6.196411 7.013964 4.498289 5.230507 4.220454 43 H 6.849894 5.676922 6.556543 8.259587 9.368177 44 H 7.089115 8.242354 3.652965 4.475308 6.711766 45 H 7.968171 6.712063 7.407121 9.221828 11.202934 46 H 5.510538 4.979335 4.222146 5.847605 9.407386 47 H 9.698080 8.517414 8.749444 10.635282 13.285135 48 H 7.819012 7.243623 6.302762 7.904247 11.831334 41 42 43 44 45 41 H 0.000000 42 H 5.995971 0.000000 43 H 10.430397 7.574254 0.000000 44 H 5.422333 4.165623 9.274280 0.000000 45 H 11.588947 9.326877 2.285495 10.236664 0.000000 46 H 8.331787 7.907981 4.774915 7.380469 4.298010 47 H 13.104223 11.229848 4.720160 11.421560 2.460728 48 H 10.349789 10.106342 6.331256 8.969561 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0572061591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0029094322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3337 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000808 -0.000001334 -0.000001152 2 9 0.000000568 -0.000000850 0.000000668 3 9 -0.000000651 0.000000898 0.000001926 4 8 -0.000000370 0.000000668 0.000000273 5 7 0.000000189 -0.000000339 0.000001693 6 7 0.000000087 -0.000000145 -0.000000966 7 7 -0.000000187 -0.000000100 0.000001747 8 7 0.000000008 -0.000000489 0.000002660 9 7 -0.000000591 0.000000682 -0.000002453 10 6 -0.000000049 0.000000008 0.000000646 11 6 0.000000131 -0.000000040 -0.000000530 12 6 0.000000498 -0.000000512 0.000000846 13 6 -0.000000134 0.000000353 0.000000721 14 6 -0.000000376 0.000000398 -0.000001002 15 6 0.000000297 -0.000000586 -0.000000859 16 6 0.000000206 -0.000000206 0.000001220 17 6 -0.000000654 0.000001013 0.000001030 18 6 0.000000367 -0.000000606 -0.000001380 19 6 -0.000000116 0.000000027 0.000001233 20 6 -0.000000856 0.000001165 0.000001509 21 6 0.000000877 -0.000000538 0.000002693 22 6 0.000000867 -0.000001383 -0.000001480 23 6 -0.000000110 0.000000779 0.000001600 24 6 0.000000159 -0.000000374 -0.000001666 25 6 0.000000253 0.000000614 0.000003422 26 6 0.000000440 -0.000000775 -0.000002137 27 6 -0.000000323 0.000000348 -0.000001359 28 6 0.000000165 -0.000000528 -0.000002283 29 6 -0.000000445 0.000000583 -0.000001556 30 6 -0.000000198 0.000000185 -0.000002088 31 6 -0.000000382 0.000000494 -0.000002294 32 1 0.000000321 -0.000000530 -0.000000468 33 1 0.000000412 -0.000000591 0.000000700 34 1 0.000000653 -0.000001068 0.000000805 35 1 -0.000000601 0.000000867 -0.000001048 36 1 -0.000000527 0.000000714 -0.000000764 37 1 -0.000000271 0.000000299 -0.000001678 38 1 -0.000000367 0.000000724 0.000001044 39 1 -0.000000843 0.000001351 0.000001014 40 1 0.000000339 -0.000000363 0.000001476 41 1 -0.000001074 0.000001747 0.000001695 42 1 0.000000745 -0.000001064 0.000002401 43 1 0.000001140 -0.000001758 -0.000001707 44 1 -0.000000306 0.000000630 0.000003274 45 1 0.000000743 -0.000001331 -0.000002271 46 1 -0.000000450 0.000000647 -0.000001064 47 1 0.000000435 -0.000000828 -0.000002647 48 1 -0.000000825 0.000001144 -0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003422 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000051 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= 5.00D-12 DEPred=-1.71D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.09244557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 0.00000 0.00000 -0.00000 -0.00000 1.90216 A23 1.88288 0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 -0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 -0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 -0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12567 D5 -2.84975 0.00000 0.00000 0.00001 0.00001 -2.84975 D6 -0.76544 0.00000 0.00000 0.00001 0.00001 -0.76544 D7 1.34565 0.00000 0.00000 0.00001 0.00001 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 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0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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 0.000032 0.000004 NO Predicted change in Energy=-1.529989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645152 2.625602 2 9 0 -3.560378 -0.997017 1.758471 3 9 0 -6.956545 -0.901350 -1.468925 4 8 0 -0.770053 0.266315 -1.211795 5 7 0 -2.127404 1.985370 0.758421 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847144 2.694277 -0.356596 8 7 0 -3.715105 3.485912 0.629570 9 7 0 8.604790 0.948133 -1.738045 10 6 0 -1.495738 -0.219751 -0.106959 11 6 0 -0.874994 -1.587793 0.300830 12 6 0 -1.371143 0.792301 1.060028 13 6 0 -2.971509 -0.418703 -0.465823 14 6 0 -0.802834 -2.540075 -0.894115 15 6 0 0.486433 -1.413606 0.912339 16 6 0 -3.933700 -0.792073 0.472937 17 6 0 -3.419124 -0.218012 -1.772633 18 6 0 2.652039 -0.969283 1.079841 19 6 0 -5.274921 -0.960542 0.168023 20 6 0 -4.754769 -0.376499 -2.130774 21 6 0 -3.248254 2.459388 1.322236 22 6 0 2.407036 -1.242443 2.403199 23 6 0 -5.662754 -0.745290 -1.148027 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827831 3.582711 -0.387845 26 6 0 5.135991 -0.650155 1.222193 27 6 0 3.975491 -0.100819 -0.826431 28 6 0 6.337635 -0.258621 0.653758 29 6 0 5.171998 0.291899 -1.406221 30 6 0 6.360790 0.216253 -0.666389 31 6 0 7.597629 0.619501 -1.257407 32 1 0 -1.535690 -2.012696 1.063692 33 1 0 -0.318975 1.059876 1.182446 34 1 0 -1.749372 0.384433 1.996071 35 1 0 -0.130773 -2.138370 -1.653797 36 1 0 -1.793463 -2.675403 -1.336221 37 1 0 -0.427962 -3.516457 -0.576251 38 1 0 -0.979127 1.217303 -1.286389 39 1 0 -2.687004 0.064188 -2.521126 40 1 0 -5.989051 -1.246841 0.931401 41 1 0 -5.092941 -0.218776 -3.149153 42 1 0 -3.672740 2.036742 2.221829 43 1 0 3.089898 -1.218591 3.241060 44 1 0 -2.894404 4.325745 -1.170379 45 1 0 5.135251 -1.030830 2.238656 46 1 0 3.048562 -0.045069 -1.387208 47 1 0 7.260733 -0.322621 1.220838 48 1 0 5.194264 0.659060 -2.427339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450891 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998595 3.456609 6.051019 2.946066 0.000000 6 N 2.562269 5.329822 8.685254 3.058426 4.811615 7 N 5.874089 4.586320 6.346005 2.790429 1.350688 8 N 7.092976 4.625473 5.844542 4.736007 2.188384 9 N 9.346483 12.806270 15.673167 9.414324 11.067438 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112077 6.370910 2.395155 3.813845 12 C 3.594515 2.912427 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952455 4.125687 6.394058 2.824503 4.996500 15 C 1.749860 4.155258 7.831394 2.985437 4.290556 16 C 5.230960 1.354241 3.594490 3.737268 3.325417 17 C 6.230565 3.618770 3.615596 2.750762 3.595785 18 C 2.537307 6.249435 9.941112 4.299885 5.628175 19 C 6.549093 2.338913 2.347543 4.868564 4.351303 20 C 7.389892 4.115561 2.358248 4.139528 4.563871 21 C 5.881059 3.497779 5.730319 4.168017 1.341225 22 C 1.713114 6.007157 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616398 11.075404 5.078020 6.588528 25 C 7.018641 5.110500 6.190462 3.988963 2.087109 26 C 4.704941 8.719790 12.390909 6.453338 7.740670 27 C 4.966001 8.017120 10.980120 4.775299 6.641480 28 C 6.079131 9.986806 13.477912 7.367163 8.758044 29 C 6.285008 9.377152 12.187261 5.945286 7.799666 30 C 6.760637 10.285016 13.388223 7.151846 8.786882 31 C 8.185518 11.670895 14.634948 8.375257 10.025240 32 H 2.798282 2.369322 6.085630 3.310276 4.053128 33 H 3.249195 3.881921 7.411715 2.562343 2.075272 34 H 3.285827 2.290109 6.385459 3.356103 2.058563 35 H 4.398226 4.970760 6.939420 2.527163 5.177892 36 H 4.823022 3.939047 5.460979 3.117138 5.120727 37 H 3.893253 4.648714 7.089291 3.851013 5.910969 38 H 5.148876 4.564783 6.344410 0.976553 2.467735 39 H 6.424232 4.494874 4.502041 2.330215 3.841813 40 H 6.966786 2.577772 2.610933 5.841307 5.038792 41 H 8.342803 5.199921 2.600402 4.761935 5.377900 42 H 5.774134 3.070996 5.747819 4.832161 2.128912 43 H 2.450279 6.817136 11.100253 6.077178 6.606747 44 H 7.961955 6.111749 6.626661 4.581873 3.128245 45 H 4.438191 8.708943 12.648100 6.961380 8.002169 46 H 4.890283 7.381030 10.042015 3.835303 5.959617 47 H 6.784024 10.855428 14.481048 8.411782 9.678727 48 H 7.108606 9.844154 12.288027 6.099580 8.094133 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686457 12.799443 0.000000 10 C 3.187323 2.945737 4.381781 10.297819 0.000000 11 C 2.482803 4.439979 5.823812 10.022687 1.556649 12 C 3.560152 2.418867 3.596525 10.362081 1.549719 13 C 4.629035 3.311612 4.122965 11.725933 1.531752 14 C 3.005543 5.364508 6.864069 10.068923 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498525 4.146864 4.286429 12.850311 2.570504 17 C 5.439020 3.599682 4.424617 12.080381 2.544383 18 C 1.375573 5.977263 7.784088 6.859462 4.378853 19 C 6.829906 5.038113 4.734659 14.139396 3.860908 20 C 6.781399 4.586028 4.859899 13.430811 3.839489 21 C 6.055162 2.199263 1.323437 12.334661 3.505951 22 C 2.314530 6.419679 7.936228 7.769214 4.751677 23 C 7.359308 5.197678 4.985605 14.379799 4.327128 24 C 2.448262 6.698655 8.664223 5.391957 5.478784 25 C 6.425582 1.323645 1.353425 11.809693 4.038822 26 C 3.733888 7.902024 9.787755 4.832195 6.777295 27 C 2.826347 6.475831 8.609869 4.833400 5.519613 28 C 4.869044 8.759626 10.727521 3.509554 7.870321 29 C 4.210437 7.492763 9.660578 3.510671 6.812384 30 C 5.062384 8.579438 10.672106 2.592225 7.888479 31 C 6.457101 9.711844 11.821800 1.163351 9.204195 32 H 3.327824 4.926441 5.930683 10.929116 2.141651 33 H 2.984690 2.715736 4.210110 9.390172 2.164436 34 H 4.006449 3.298482 3.917984 11.021346 2.202749 35 H 2.762027 5.289910 7.049380 9.265186 2.817257 36 H 4.038947 5.458572 6.746765 11.018854 2.762237 37 H 3.254823 6.374602 7.828951 10.142630 3.496949 38 H 3.747758 1.949210 4.037705 9.598328 1.929526 39 H 5.196233 3.508265 4.763620 11.353378 2.707017 40 H 7.574466 5.860609 5.259361 14.997468 4.724718 41 H 7.517732 5.178749 5.468262 13.819578 4.711137 42 H 6.390433 3.226984 2.153410 12.946174 3.905682 43 H 3.358199 7.254520 8.675270 7.739523 5.764978 44 H 7.139362 2.102542 2.149113 11.998416 4.873260 45 H 4.092919 8.328601 10.065730 5.636324 7.080238 46 H 2.449514 5.703869 7.891921 5.655193 4.724428 47 H 5.836261 9.723343 11.632865 3.489455 8.857168 48 H 4.844467 7.616530 9.834259 3.491472 7.135307 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837533 4.485193 17 C 3.556424 3.638534 1.395847 3.606763 4.887933 18 C 3.664611 4.391988 5.858030 4.277854 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736305 4.795439 2.440053 4.672063 6.148684 21 C 4.801595 2.524180 3.399581 5.990569 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519528 24 C 4.923101 5.511358 6.978100 5.317750 3.577390 25 C 5.569736 3.464775 4.004752 6.468804 6.134982 26 C 6.153049 6.667065 8.284596 6.581808 4.721997 27 C 5.197020 5.739588 6.963612 5.365346 4.113424 28 C 7.342566 7.790684 9.377594 7.654231 5.969709 29 C 6.558459 7.010384 8.228367 6.631813 5.498999 30 C 7.519752 7.943244 9.356025 7.678979 6.297372 31 C 8.893009 9.264947 10.649468 8.982354 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615292 34 H 2.743731 1.088849 2.863489 4.219225 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009726 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738430 3.884109 2.130352 3.602700 4.903392 40 H 5.164053 5.049725 3.426894 5.648168 6.477658 41 H 5.618511 5.708875 3.426470 5.373885 7.003766 42 H 4.965368 2.862825 3.707346 6.236403 5.560430 43 H 4.949912 5.357376 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797097 7.182651 6.979106 45 H 6.339434 6.859018 8.567874 6.881346 4.849448 46 H 4.541340 5.120932 6.101624 4.615349 3.704770 47 H 8.284753 8.705067 10.370769 8.626195 6.868520 48 H 7.023330 7.435324 8.466935 6.967814 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094457 2.428196 0.000000 21 C 3.429744 4.095837 6.828470 4.139505 4.715413 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083151 25 C 4.593760 4.088125 7.273494 5.190221 4.735635 26 C 9.101693 9.074454 2.508410 10.468749 10.447219 27 C 8.044967 7.455827 2.477827 9.343350 8.831463 28 C 10.286768 10.054023 3.777593 11.643887 11.437174 29 C 9.360554 8.614038 3.757829 10.638843 9.975592 30 C 10.406312 9.851857 4.267277 11.724797 11.227262 31 C 11.745561 11.060549 5.696124 13.047258 12.423225 32 H 2.754880 3.848759 4.315791 3.986364 4.821226 33 H 4.123028 4.469499 3.599297 5.447251 5.719866 34 H 2.911253 4.165830 4.695152 4.192876 5.161616 35 H 4.560457 3.809876 4.072295 5.582882 4.971220 36 H 3.376478 2.978590 5.339540 4.162217 3.832180 37 H 4.562156 4.610653 4.326331 5.529888 5.567507 38 H 3.982754 2.872308 4.854438 5.031121 4.184336 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336004 4.593905 7.095291 3.970997 5.093101 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474732 4.613434 7.991486 5.950043 5.147273 45 H 9.242329 9.483061 2.740982 10.614337 10.832015 46 H 7.264306 6.481468 2.664158 8.516878 7.845681 47 H 11.229207 11.091941 4.655976 12.595951 12.474313 48 H 9.686957 8.682647 4.627605 10.907010 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711896 8.830621 0.000000 24 C 7.843986 2.536931 9.742246 0.000000 25 C 2.088776 7.646951 5.229365 7.989380 0.000000 26 C 8.942865 3.031959 11.056214 1.403336 9.161431 27 C 7.959518 3.767475 9.665119 1.403399 7.748931 28 C 9.986177 4.413396 12.144654 2.424900 9.992324 29 C 9.112801 4.950849 10.887345 2.425463 8.709982 30 C 10.065785 5.213669 12.071543 2.799734 9.789861 31 C 11.299245 6.618847 13.330881 4.228607 10.873223 32 H 4.795754 4.234697 4.850842 5.688860 5.923273 33 H 3.249439 3.771212 6.102926 4.611348 3.889070 34 H 2.646911 4.481987 5.145502 5.960027 4.132204 35 H 6.301971 4.868508 5.727066 4.860592 6.450390 36 H 5.962373 5.803518 4.328068 6.373988 6.413527 37 H 6.875247 4.699518 5.950575 5.373752 7.496203 38 H 3.673777 5.579382 5.080087 5.528062 3.133726 39 H 4.563268 7.204547 3.375758 7.307364 4.117126 40 H 4.626105 8.524111 2.163803 9.959933 5.921004 41 H 5.528901 9.387552 2.146254 9.745200 5.216018 42 H 1.080780 6.910110 4.801645 8.229417 3.148696 43 H 7.575064 1.081149 9.802909 2.946119 8.440437 44 H 3.133947 8.478234 5.777513 8.570687 1.081153 45 H 9.127136 2.741353 11.320250 2.164144 9.570472 46 H 7.298170 4.026469 8.742685 2.147550 6.977930 47 H 10.871462 5.079609 13.145596 3.409910 10.937029 48 H 9.411515 5.892237 11.021964 3.410703 8.778455 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131962 8.076762 7.510307 8.385451 33 H 5.716855 4.881110 6.806497 6.118968 6.982059 34 H 7.005532 6.401254 8.222835 7.712946 8.537665 35 H 6.182629 4.658063 7.120293 5.838398 6.975645 36 H 7.659271 6.337917 8.712956 7.571488 8.677683 37 H 6.512116 5.578491 7.609187 6.822901 7.747800 38 H 6.868409 5.147547 7.712168 6.221501 7.433766 39 H 8.701837 6.876631 9.572263 7.940956 9.237194 40 H 11.144826 10.183095 12.369351 11.506572 12.538427 41 H 11.132196 9.361912 12.046650 10.424374 11.727801 42 H 9.263500 8.506262 10.389185 9.717851 10.598477 43 H 2.930092 4.310241 4.261863 5.311681 5.293928 44 H 9.745318 8.179745 10.467781 9.021884 10.139061 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295748 3.306841 0.000000 34 H 9.899840 2.580934 1.778833 0.000000 35 H 8.215302 3.061753 4.278840 4.722917 0.000000 36 H 9.952649 2.503040 4.740265 4.524237 1.775893 37 H 9.054294 2.485512 4.903847 4.855915 1.774415 38 H 8.597613 4.033055 2.560416 3.472966 3.480695 39 H 10.376851 4.299987 4.507261 4.624585 3.483940 40 H 13.887836 4.520670 6.126478 4.665774 6.465098 41 H 12.858148 5.798296 6.571792 6.165764 5.526666 42 H 11.880020 4.722946 3.644493 2.545670 6.708023 43 H 6.628306 5.173742 4.587997 5.247688 5.931134 44 H 11.127740 6.856604 4.778548 5.183767 7.046712 45 H 4.583596 6.844418 5.935925 7.032770 6.641449 46 H 4.599186 5.558223 4.377709 5.886530 3.815908 47 H 2.672600 8.958689 7.704852 9.070993 8.136021 48 H 2.673288 8.038524 6.602046 8.237480 6.064652 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115730 4.659059 2.402311 0.000000 40 H 4.978540 6.192728 6.007490 4.954014 0.000000 41 H 4.495363 6.265505 4.738742 2.502602 4.302423 42 H 6.196428 7.013976 4.498291 5.230513 4.220476 43 H 6.849892 5.676917 6.556550 8.259595 9.368171 44 H 7.089122 8.242358 3.652966 4.475311 6.711783 45 H 7.968152 6.712032 7.407136 9.221836 11.202931 46 H 5.510577 4.979398 4.222088 5.847600 9.407372 47 H 9.698072 8.517402 8.749448 10.635290 13.285132 48 H 7.819048 7.243680 6.302711 7.904243 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995980 0.000000 43 H 10.430403 7.574253 0.000000 44 H 5.422341 4.165623 9.274284 0.000000 45 H 11.588952 9.326896 2.285506 10.236688 0.000000 46 H 8.331788 7.907907 4.774907 7.380372 4.298010 47 H 13.104230 11.229845 4.720162 11.421560 2.460729 48 H 10.349792 10.106262 6.331247 8.969453 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573404476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030437679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3344 1618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000948 -0.000001468 -0.000001045 2 9 0.000000616 -0.000000845 0.000000806 3 9 -0.000000409 0.000000932 0.000001987 4 8 -0.000000448 0.000000597 0.000000554 5 7 0.000000361 -0.000000359 0.000001927 6 7 0.000000059 -0.000000234 -0.000001182 7 7 0.000000139 0.000000510 0.000002323 8 7 0.000000597 -0.000000075 0.000003585 9 7 -0.000000546 0.000000694 -0.000002460 10 6 -0.000000013 0.000000133 0.000000234 11 6 0.000000024 -0.000000257 -0.000000479 12 6 0.000000318 -0.000000556 0.000000966 13 6 -0.000000184 0.000000251 0.000000920 14 6 -0.000000341 0.000000538 -0.000001044 15 6 0.000000293 -0.000000415 -0.000000901 16 6 0.000000113 -0.000000130 0.000000730 17 6 -0.000000554 0.000000975 0.000001166 18 6 0.000000349 -0.000000668 -0.000001421 19 6 0.000000189 0.000000017 0.000001452 20 6 -0.000000620 0.000001248 0.000001436 21 6 0.000000202 -0.000000710 0.000002190 22 6 0.000000754 -0.000001270 -0.000001403 23 6 -0.000000661 0.000000657 0.000001596 24 6 0.000000196 -0.000000353 -0.000001606 25 6 -0.000000327 -0.000000074 0.000002372 26 6 0.000000397 -0.000000770 -0.000002037 27 6 -0.000000249 0.000000297 -0.000001446 28 6 0.000000284 -0.000000476 -0.000002317 29 6 -0.000000472 0.000000609 -0.000001657 30 6 -0.000000222 0.000000186 -0.000002051 31 6 -0.000000440 0.000000436 -0.000002262 32 1 0.000000344 -0.000000537 -0.000000518 33 1 0.000000475 -0.000000653 0.000000678 34 1 0.000000759 -0.000000965 0.000000850 35 1 -0.000000623 0.000000836 -0.000001040 36 1 -0.000000499 0.000000735 -0.000000736 37 1 -0.000000272 0.000000296 -0.000001647 38 1 -0.000000437 0.000000644 0.000000957 39 1 -0.000000872 0.000001377 0.000000966 40 1 0.000000273 -0.000000357 0.000001415 41 1 -0.000001095 0.000001749 0.000001648 42 1 0.000000904 -0.000001099 0.000002299 43 1 0.000001072 -0.000001791 -0.000001661 44 1 -0.000000275 0.000000699 0.000003277 45 1 0.000000771 -0.000001273 -0.000002311 46 1 -0.000000491 0.000000623 -0.000001043 47 1 0.000000419 -0.000000812 -0.000002657 48 1 -0.000000804 0.000001109 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000050 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= 3.09D-11 DEPred=-1.53D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.23346748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 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 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.858684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645129 2.625602 2 9 0 -3.560385 -0.997024 1.758464 3 9 0 -6.956534 -0.901358 -1.468951 4 8 0 -0.770051 0.266342 -1.211779 5 7 0 -2.127422 1.985370 0.758450 6 7 0 1.553467 -1.072886 0.258503 7 7 0 -1.847163 2.694293 -0.356558 8 7 0 -3.715145 3.485890 0.629599 9 7 0 8.604807 0.948076 -1.738067 10 6 0 -1.495739 -0.219738 -0.106950 11 6 0 -0.874990 -1.587782 0.300827 12 6 0 -1.371153 0.792304 1.060046 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802826 -2.540052 -0.894126 15 6 0 0.486436 -1.413593 0.912337 16 6 0 -3.933701 -0.792076 0.472928 17 6 0 -3.419116 -0.217998 -1.772635 18 6 0 2.652044 -0.969273 1.079840 19 6 0 -5.274919 -0.960551 0.168006 20 6 0 -4.754757 -0.376490 -2.130785 21 6 0 -3.248287 2.459365 1.322256 22 6 0 2.407037 -1.242423 2.403199 23 6 0 -5.662746 -0.745293 -1.148045 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827865 3.582710 -0.387810 26 6 0 5.135990 -0.650107 1.222207 27 6 0 3.975508 -0.100880 -0.826456 28 6 0 6.337637 -0.258587 0.653767 29 6 0 5.172018 0.291823 -1.406252 30 6 0 6.360802 0.216225 -0.666403 31 6 0 7.597644 0.619457 -1.257425 32 1 0 -1.535685 -2.012693 1.063685 33 1 0 -0.318987 1.059886 1.182467 34 1 0 -1.749379 0.384426 1.996087 35 1 0 -0.130767 -2.138339 -1.653805 36 1 0 -1.793454 -2.675381 -1.336233 37 1 0 -0.427949 -3.516435 -0.576270 38 1 0 -0.979134 1.217329 -1.286368 39 1 0 -2.686993 0.064212 -2.521122 40 1 0 -5.989052 -1.246858 0.931377 41 1 0 -5.092924 -0.218762 -3.149164 42 1 0 -3.672774 2.036704 2.221842 43 1 0 3.089897 -1.218570 3.241062 44 1 0 -2.894442 4.325751 -1.170337 45 1 0 5.135244 -1.030730 2.238689 46 1 0 3.048585 -0.045166 -1.387246 47 1 0 7.260729 -0.322549 1.220861 48 1 0 5.194291 0.658937 -2.427387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450895 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550894 4.266661 6.300970 0.000000 5 N 4.998580 3.456601 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685253 3.058430 4.811634 7 N 5.874074 4.586313 6.346006 2.790433 1.350688 8 N 7.092962 4.625452 5.844524 4.736004 2.188384 9 N 9.346485 12.806289 15.673167 9.414336 11.067490 10 C 3.817425 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594500 2.912425 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952462 4.125688 6.394049 2.824504 4.996500 15 C 1.749860 4.155265 7.831394 2.985433 4.290559 16 C 5.230961 1.354241 3.594490 3.737267 3.325414 17 C 6.230559 3.618770 3.615595 2.750761 3.595788 18 C 2.537308 6.249445 9.941112 4.299883 5.628188 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563874 21 C 5.881045 3.497758 5.730305 4.168013 1.341226 22 C 1.713114 6.007164 10.138359 5.043642 5.803893 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616411 11.075405 5.078022 6.588553 25 C 7.018627 5.110484 6.190447 3.988961 2.087109 26 C 4.704941 8.719797 12.390908 6.453332 7.740670 27 C 4.966003 8.017142 10.980123 4.775318 6.641545 28 C 6.079132 9.986816 13.477911 7.367160 8.758056 29 C 6.285010 9.377175 12.187263 5.945305 7.799734 30 C 6.760639 10.285033 13.388223 7.151854 8.786924 31 C 8.185520 11.670913 14.634949 8.375267 10.025288 32 H 2.798284 2.369327 6.085632 3.310276 4.053126 33 H 3.249179 3.881921 7.411715 2.562339 2.075272 34 H 3.285812 2.290112 6.385467 3.356103 2.058564 35 H 4.398232 4.970761 6.939409 2.527165 5.177894 36 H 4.823028 3.939045 5.460968 3.117142 5.120726 37 H 3.893266 4.648717 7.089283 3.851014 5.910969 38 H 5.148865 4.564780 6.344405 0.976553 2.467738 39 H 6.424225 4.494874 4.502040 2.330216 3.841818 40 H 6.966791 2.577773 2.610933 5.841306 5.038788 41 H 8.342798 5.199921 2.600403 4.761934 5.377903 42 H 5.774120 3.070970 5.747803 4.832155 2.128911 43 H 2.450278 6.817142 11.100253 6.077167 6.606741 44 H 7.961940 6.111734 6.626646 4.581873 3.128245 45 H 4.438191 8.708945 12.648100 6.961367 8.002143 46 H 4.890285 7.381057 10.042019 3.835337 5.959710 47 H 6.784024 10.855434 14.481045 8.411775 9.678724 48 H 7.108609 9.844181 12.288030 6.099608 8.094225 6 7 8 9 10 6 N 0.000000 7 N 5.112164 0.000000 8 N 6.976992 2.255768 0.000000 9 N 7.602104 10.686512 12.799514 0.000000 10 C 3.187330 2.945739 4.381774 10.297834 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362118 1.549720 13 C 4.629039 3.311613 4.122952 11.725942 1.531752 14 C 3.005535 5.364512 6.864060 10.068904 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146861 4.286410 12.850324 2.570504 17 C 5.439019 3.599687 4.424606 12.080383 2.544383 18 C 1.375573 5.977275 7.784105 6.859462 4.378856 19 C 6.829909 5.038111 4.734638 14.139405 3.860907 20 C 6.781397 4.586031 4.859885 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334724 3.505945 22 C 2.314529 6.419674 7.936228 7.769217 4.751673 23 C 7.359308 5.197679 4.985587 14.379802 4.327128 24 C 2.448262 6.698680 8.664255 5.391958 5.478791 25 C 6.425601 1.323645 1.353426 11.809762 4.038818 26 C 3.733891 7.902021 9.787760 4.832195 6.777294 27 C 2.826343 6.475901 8.609945 4.833400 5.519634 28 C 4.869046 8.759636 10.727541 3.509554 7.870323 29 C 4.210433 7.492838 9.660663 3.510672 6.812405 30 C 5.062384 8.579483 10.672162 2.592225 7.888491 31 C 6.457100 9.711895 11.821865 1.163351 9.204209 32 H 3.327824 4.926442 5.930674 10.929115 2.141651 33 H 2.984712 2.715734 4.210113 9.390214 2.164435 34 H 4.006463 3.298482 3.917984 11.021379 2.202751 35 H 2.762020 5.289914 7.049372 9.265166 2.817257 36 H 4.038942 5.458575 6.746751 11.018836 2.762237 37 H 3.254810 6.374605 7.828942 10.142599 3.496949 38 H 3.747769 1.949216 4.037704 9.598357 1.929525 39 H 5.196230 3.508273 4.763614 11.353376 2.707017 40 H 7.574471 5.860605 5.259337 14.997480 4.724718 41 H 7.517728 5.178755 5.468251 13.819572 4.711136 42 H 6.390448 3.226984 2.153410 12.946234 3.905673 43 H 3.358200 7.254512 8.675269 7.739530 5.764973 44 H 7.139380 2.102542 2.149113 11.998489 4.873257 45 H 4.092926 8.328572 10.065705 5.636322 7.080231 46 H 2.449505 5.703973 7.892025 5.655194 4.724459 47 H 5.836264 9.723337 11.632868 3.489454 8.857166 48 H 4.844462 7.616633 9.834373 3.491473 7.135335 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860306 5.826877 20 C 4.736302 4.795441 2.440053 4.672054 6.148681 21 C 4.801589 2.524179 3.399568 5.990560 5.395924 22 C 3.912919 4.496542 6.151305 4.781151 2.437350 23 C 5.072636 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511378 6.978105 5.317742 3.577391 25 C 5.569733 3.464774 4.004742 6.468798 6.134983 26 C 6.153052 6.667065 8.284595 6.581815 4.722000 27 C 5.197016 5.739638 6.963625 5.365315 4.113421 28 C 7.342569 7.790692 9.377595 7.654232 5.969711 29 C 6.558455 7.010434 8.228380 6.631783 5.498997 30 C 7.519751 7.943275 9.356033 7.678963 6.297372 31 C 8.893007 9.264981 10.649477 8.982337 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863495 4.219226 3.066963 35 H 2.162769 4.182369 3.526795 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602693 4.903387 40 H 5.164054 5.049726 3.426894 5.648164 6.477663 41 H 5.618507 5.708878 3.426470 5.373875 7.003761 42 H 4.965359 2.862823 3.707331 6.236389 5.560430 43 H 4.949912 5.357370 7.149925 5.830899 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979108 45 H 6.339442 6.858998 8.567870 6.881370 4.849454 46 H 4.541332 5.121004 6.101643 4.615299 3.704764 47 H 8.284757 8.705064 10.370767 8.626204 6.868523 48 H 7.023323 7.435391 8.466953 6.967771 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616024 6.749815 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429726 4.095828 6.828486 4.139487 4.715402 22 C 6.643321 7.240931 1.373288 8.005497 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707173 1.467795 9.227315 9.083149 25 C 4.593745 4.088116 7.273509 5.190204 4.735624 26 C 9.101696 9.074449 2.508411 10.468751 10.447215 27 C 8.044982 7.455832 2.477827 9.343361 8.831464 28 C 10.286773 10.054019 3.777594 11.643891 11.437169 29 C 9.360570 8.614042 3.757830 10.638854 9.975592 30 C 10.406322 9.851857 4.267277 11.724805 11.227260 31 C 11.745573 11.060550 5.696124 13.047267 12.423223 32 H 2.754883 3.848760 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599311 5.447253 5.719866 34 H 2.911260 4.165837 4.695161 4.192884 5.161623 35 H 4.560453 3.809865 4.072292 5.582875 4.971208 36 H 3.376472 2.978583 5.339537 4.162209 3.832171 37 H 4.562154 4.610646 4.326325 5.529884 5.567499 38 H 3.982750 2.872304 4.854443 5.031116 4.184331 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335982 4.593894 7.095307 3.970975 5.093088 43 H 7.561441 8.276808 2.219177 8.915178 9.544864 44 H 5.474718 4.613426 7.991500 5.950027 5.147262 45 H 9.242328 9.483055 2.740984 10.614337 10.832010 46 H 7.264327 6.481477 2.664157 8.516893 7.845685 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686977 8.682655 4.627605 10.907024 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711882 8.830621 0.000000 24 C 7.844016 2.536932 9.742248 0.000000 25 C 2.088776 7.646949 5.229351 7.989410 0.000000 26 C 8.942870 3.031958 11.056214 1.403336 9.161434 27 C 7.959588 3.767478 9.665124 1.403399 7.749008 28 C 9.986195 4.413396 12.144654 2.424900 9.992341 29 C 9.112877 4.950853 10.887350 2.425464 8.710067 30 C 10.065835 5.213671 12.071545 2.799734 9.789915 31 C 11.299303 6.618850 13.330884 4.228608 10.873285 32 H 4.795745 4.234698 4.850844 5.688860 5.923268 33 H 3.249444 3.771209 6.102927 4.611372 3.889072 34 H 2.646912 4.481983 5.145510 5.960044 4.132204 35 H 6.301965 4.868510 5.727056 4.860584 6.450386 36 H 5.962359 5.803520 4.328058 6.373981 6.413518 37 H 6.875238 4.699523 5.950568 5.373738 7.496197 38 H 3.673776 5.579376 5.080083 5.528075 3.133725 39 H 4.563263 7.204539 3.375758 7.307360 4.117122 40 H 4.626085 8.524118 2.163803 9.959942 5.920987 41 H 5.528892 9.387546 2.146254 9.745195 5.216009 42 H 1.080780 6.910112 4.801628 8.229446 3.148697 43 H 7.575065 1.081149 9.802909 2.946122 8.440433 44 H 3.133947 8.478231 5.777499 8.570717 1.081153 45 H 9.127114 2.741349 11.320249 2.164144 9.570445 46 H 7.298266 4.026473 8.742693 2.147549 6.978038 47 H 10.871465 5.079608 13.145594 3.409910 10.937028 48 H 9.411615 5.892242 11.021971 3.410703 8.778571 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131958 8.076764 7.510303 8.385450 33 H 5.716855 4.881171 6.806507 6.119029 6.982096 34 H 7.005531 6.401297 8.222842 7.712990 8.537692 35 H 6.182637 4.658029 7.120295 5.838364 6.975629 36 H 7.659278 6.337889 8.712958 7.571459 8.677669 37 H 6.512125 5.578444 7.609187 6.822853 7.747775 38 H 6.868406 5.147589 7.712172 6.221543 7.433790 39 H 8.701829 6.876632 9.572256 7.940957 9.237191 40 H 11.144831 10.183108 12.369358 11.506586 12.538437 41 H 11.132189 9.361908 12.046643 10.424369 11.727794 42 H 9.263506 8.506327 10.389203 9.717922 10.598525 43 H 2.930089 4.310249 4.261864 5.311689 5.293934 44 H 9.745320 8.179824 10.467798 9.021973 10.139117 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295788 3.306842 0.000000 34 H 9.899870 2.580934 1.778833 0.000000 35 H 8.215284 3.061753 4.278844 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524237 1.775893 37 H 9.054265 2.485512 4.903850 4.855916 1.774415 38 H 8.597640 4.033055 2.560415 3.472968 3.480696 39 H 10.376849 4.299987 4.507260 4.624590 3.483929 40 H 13.887847 4.520674 6.126480 4.665782 6.465092 41 H 12.858142 5.798296 6.571792 6.165771 5.526652 42 H 11.880076 4.722933 3.644497 2.545669 6.708013 43 H 6.628312 5.173742 4.587992 5.247681 5.931136 44 H 11.127806 6.856599 4.778549 5.183768 7.046709 45 H 4.583595 6.844427 5.935900 7.032749 6.641474 46 H 4.599187 5.558215 4.377797 5.886591 3.815849 47 H 2.672599 8.958693 7.704849 9.070989 8.136031 48 H 2.673289 8.038517 6.602124 8.237538 6.064604 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659052 2.402308 0.000000 40 H 4.978532 6.192726 6.007486 4.954014 0.000000 41 H 4.495353 6.265495 4.738738 2.502601 4.302423 42 H 6.196409 7.013963 4.498289 5.230507 4.220453 43 H 6.849894 5.676923 6.556542 8.259586 9.368178 44 H 7.089115 8.242354 3.652965 4.475307 6.711765 45 H 7.968174 6.712067 7.407119 9.221827 11.202934 46 H 5.510532 4.979325 4.222155 5.847606 9.407389 47 H 9.698081 8.517415 8.749443 10.635281 13.285136 48 H 7.819007 7.243614 6.302770 7.904248 11.831336 41 42 43 44 45 41 H 0.000000 42 H 5.995970 0.000000 43 H 10.430397 7.574255 0.000000 44 H 5.422332 4.165623 9.274279 0.000000 45 H 11.588946 9.326875 2.285494 10.236660 0.000000 46 H 8.331786 7.907993 4.774916 7.380483 4.298010 47 H 13.104222 11.229849 4.720160 11.421559 2.460728 48 H 10.349789 10.106355 6.331258 8.969577 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865564 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571308203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028340916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 263 162. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000803 -0.000001330 -0.000001150 2 9 0.000000567 -0.000000847 0.000000643 3 9 -0.000000668 0.000000894 0.000001922 4 8 -0.000000355 0.000000690 0.000000267 5 7 0.000000208 -0.000000356 0.000001685 6 7 0.000000089 -0.000000138 -0.000000958 7 7 -0.000000210 -0.000000120 0.000001751 8 7 -0.000000006 -0.000000481 0.000002626 9 7 -0.000000589 0.000000684 -0.000002454 10 6 -0.000000060 -0.000000001 0.000000659 11 6 0.000000126 -0.000000022 -0.000000527 12 6 0.000000490 -0.000000504 0.000000844 13 6 -0.000000159 0.000000348 0.000000730 14 6 -0.000000377 0.000000389 -0.000001005 15 6 0.000000308 -0.000000596 -0.000000861 16 6 0.000000218 -0.000000210 0.000001232 17 6 -0.000000658 0.000001011 0.000001035 18 6 0.000000347 -0.000000610 -0.000001379 19 6 -0.000000106 0.000000027 0.000001241 20 6 -0.000000859 0.000001164 0.000001509 21 6 0.000000912 -0.000000541 0.000002703 22 6 0.000000876 -0.000001385 -0.000001484 23 6 -0.000000098 0.000000787 0.000001595 24 6 0.000000152 -0.000000379 -0.000001667 25 6 0.000000257 0.000000635 0.000003439 26 6 0.000000462 -0.000000774 -0.000002138 27 6 -0.000000324 0.000000359 -0.000001373 28 6 0.000000170 -0.000000526 -0.000002296 29 6 -0.000000430 0.000000582 -0.000001548 30 6 -0.000000194 0.000000184 -0.000002084 31 6 -0.000000405 0.000000486 -0.000002286 32 1 0.000000319 -0.000000528 -0.000000469 33 1 0.000000408 -0.000000586 0.000000700 34 1 0.000000655 -0.000001074 0.000000801 35 1 -0.000000599 0.000000868 -0.000001049 36 1 -0.000000528 0.000000714 -0.000000763 37 1 -0.000000271 0.000000298 -0.000001676 38 1 -0.000000355 0.000000721 0.000001048 39 1 -0.000000845 0.000001345 0.000001016 40 1 0.000000338 -0.000000363 0.000001478 41 1 -0.000001077 0.000001746 0.000001693 42 1 0.000000741 -0.000001061 0.000002404 43 1 0.000001143 -0.000001756 -0.000001706 44 1 -0.000000307 0.000000625 0.000003279 45 1 0.000000740 -0.000001333 -0.000002267 46 1 -0.000000450 0.000000648 -0.000001062 47 1 0.000000427 -0.000000827 -0.000002652 48 1 -0.000000827 0.000001146 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000055 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -3.14D-11 DEPred=-1.86D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-5.92888132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 0.00000 -0.00000 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2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 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0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.900971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645152 2.625602 2 9 0 -3.560378 -0.997018 1.758471 3 9 0 -6.956545 -0.901350 -1.468925 4 8 0 -0.770053 0.266314 -1.211796 5 7 0 -2.127404 1.985370 0.758421 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847144 2.694277 -0.356596 8 7 0 -3.715104 3.485912 0.629571 9 7 0 8.604790 0.948134 -1.738045 10 6 0 -1.495739 -0.219751 -0.106959 11 6 0 -0.874994 -1.587794 0.300830 12 6 0 -1.371143 0.792300 1.060028 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802834 -2.540075 -0.894115 15 6 0 0.486433 -1.413606 0.912338 16 6 0 -3.933700 -0.792074 0.472937 17 6 0 -3.419125 -0.218012 -1.772633 18 6 0 2.652039 -0.969283 1.079841 19 6 0 -5.274921 -0.960542 0.168023 20 6 0 -4.754769 -0.376498 -2.130774 21 6 0 -3.248254 2.459389 1.322236 22 6 0 2.407035 -1.242443 2.403199 23 6 0 -5.662754 -0.745290 -1.148027 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827830 3.582711 -0.387845 26 6 0 5.135990 -0.650154 1.222194 27 6 0 3.975491 -0.100820 -0.826432 28 6 0 6.337635 -0.258619 0.653759 29 6 0 5.171998 0.291898 -1.406222 30 6 0 6.360790 0.216253 -0.666389 31 6 0 7.597629 0.619501 -1.257407 32 1 0 -1.535690 -2.012696 1.063691 33 1 0 -0.318975 1.059875 1.182446 34 1 0 -1.749373 0.384433 1.996071 35 1 0 -0.130773 -2.138371 -1.653797 36 1 0 -1.793463 -2.675403 -1.336222 37 1 0 -0.427962 -3.516457 -0.576251 38 1 0 -0.979126 1.217303 -1.286388 39 1 0 -2.687004 0.064189 -2.521126 40 1 0 -5.989051 -1.246842 0.931401 41 1 0 -5.092941 -0.218775 -3.149152 42 1 0 -3.672739 2.036743 2.221829 43 1 0 3.089898 -1.218591 3.241060 44 1 0 -2.894403 4.325746 -1.170378 45 1 0 5.135250 -1.030827 2.238657 46 1 0 3.048563 -0.045071 -1.387209 47 1 0 7.260733 -0.322618 1.220839 48 1 0 5.194265 0.659058 -2.427340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764406 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998595 3.456610 6.051019 2.946066 0.000000 6 N 2.562269 5.329822 8.685254 3.058426 4.811615 7 N 5.874089 4.586321 6.346005 2.790429 1.350688 8 N 7.092976 4.625475 5.844543 4.736007 2.188384 9 N 9.346483 12.806270 15.673167 9.414324 11.067438 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370910 2.395155 3.813845 12 C 3.594515 2.912428 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952455 4.125686 6.394058 2.824503 4.996500 15 C 1.749860 4.155257 7.831394 2.985437 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230565 3.618770 3.615596 2.750762 3.595785 18 C 2.537307 6.249434 9.941112 4.299885 5.628175 19 C 6.549092 2.338913 2.347543 4.868564 4.351303 20 C 7.389892 4.115561 2.358248 4.139528 4.563871 21 C 5.881058 3.497781 5.730320 4.168017 1.341225 22 C 1.713114 6.007156 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616398 11.075405 5.078020 6.588528 25 C 7.018641 5.110501 6.190463 3.988963 2.087109 26 C 4.704941 8.719789 12.390909 6.453338 7.740669 27 C 4.966001 8.017120 10.980121 4.775299 6.641481 28 C 6.079131 9.986806 13.477912 7.367162 8.758043 29 C 6.285008 9.377152 12.187261 5.945286 7.799666 30 C 6.760637 10.285016 13.388223 7.151846 8.786882 31 C 8.185518 11.670895 14.634949 8.375257 10.025239 32 H 2.798282 2.369321 6.085631 3.310277 4.053128 33 H 3.249194 3.881921 7.411714 2.562344 2.075271 34 H 3.285827 2.290109 6.385458 3.356103 2.058563 35 H 4.398226 4.970760 6.939421 2.527163 5.177892 36 H 4.823022 3.939047 5.460979 3.117138 5.120727 37 H 3.893253 4.648713 7.089291 3.851013 5.910969 38 H 5.148876 4.564784 6.344411 0.976553 2.467735 39 H 6.424233 4.494874 4.502041 2.330215 3.841812 40 H 6.966786 2.577772 2.610933 5.841307 5.038793 41 H 8.342803 5.199921 2.600402 4.761935 5.377899 42 H 5.774134 3.070999 5.747820 4.832162 2.128912 43 H 2.450279 6.817135 11.100253 6.077178 6.606746 44 H 7.961954 6.111751 6.626662 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961380 8.002167 46 H 4.890283 7.381030 10.042015 3.835304 5.959618 47 H 6.784024 10.855427 14.481048 8.411782 9.678726 48 H 7.108606 9.844154 12.288027 6.099581 8.094134 6 7 8 9 10 6 N 0.000000 7 N 5.112144 0.000000 8 N 6.976973 2.255768 0.000000 9 N 7.602105 10.686456 12.799442 0.000000 10 C 3.187323 2.945737 4.381781 10.297819 0.000000 11 C 2.482803 4.439979 5.823812 10.022687 1.556649 12 C 3.560152 2.418867 3.596526 10.362081 1.549719 13 C 4.629035 3.311612 4.122966 11.725933 1.531752 14 C 3.005543 5.364508 6.864070 10.068923 2.546298 15 C 1.296971 4.891879 6.460507 8.860591 2.528489 16 C 5.498525 4.146864 4.286430 12.850311 2.570504 17 C 5.439021 3.599682 4.424617 12.080382 2.544384 18 C 1.375573 5.977263 7.784088 6.859462 4.378852 19 C 6.829906 5.038113 4.734661 14.139396 3.860908 20 C 6.781400 4.586027 4.859899 13.430812 3.839489 21 C 6.055162 2.199263 1.323437 12.334661 3.505952 22 C 2.314530 6.419679 7.936227 7.769214 4.751677 23 C 7.359308 5.197678 4.985606 14.379799 4.327128 24 C 2.448262 6.698654 8.664222 5.391957 5.478784 25 C 6.425582 1.323645 1.353425 11.809692 4.038823 26 C 3.733888 7.902022 9.787753 4.832195 6.777294 27 C 2.826347 6.475831 8.609869 4.833400 5.519614 28 C 4.869044 8.759625 10.727519 3.509554 7.870320 29 C 4.210437 7.492763 9.660578 3.510671 6.812385 30 C 5.062384 8.579438 10.672105 2.592225 7.888479 31 C 6.457101 9.711843 11.821799 1.163351 9.204195 32 H 3.327824 4.926440 5.930683 10.929116 2.141651 33 H 2.984690 2.715736 4.210110 9.390172 2.164436 34 H 4.006450 3.298482 3.917984 11.021346 2.202749 35 H 2.762027 5.289909 7.049380 9.265186 2.817257 36 H 4.038947 5.458572 6.746766 11.018854 2.762237 37 H 3.254823 6.374601 7.828952 10.142630 3.496949 38 H 3.747757 1.949210 4.037705 9.598328 1.929526 39 H 5.196234 3.508264 4.763619 11.353378 2.707017 40 H 7.574465 5.860609 5.259362 14.997468 4.724718 41 H 7.517733 5.178749 5.468262 13.819578 4.711137 42 H 6.390433 3.226984 2.153410 12.946173 3.905682 43 H 3.358199 7.254519 8.675269 7.739523 5.764978 44 H 7.139361 2.102542 2.149113 11.998414 4.873261 45 H 4.092919 8.328600 10.065728 5.636324 7.080238 46 H 2.449514 5.703870 7.891922 5.655193 4.724429 47 H 5.836261 9.723342 11.632863 3.489455 8.857167 48 H 4.844467 7.616530 9.834260 3.491472 7.135308 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837533 4.485192 17 C 3.556424 3.638534 1.395847 3.606764 4.887934 18 C 3.664611 4.391988 5.858030 4.277855 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736305 4.795439 2.440053 4.672064 6.148684 21 C 4.801595 2.524180 3.399582 5.990570 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186959 6.519529 24 C 4.923101 5.511358 6.978100 5.317750 3.577390 25 C 5.569736 3.464775 4.004753 6.468804 6.134981 26 C 6.153049 6.667064 8.284595 6.581808 4.721997 27 C 5.197020 5.739589 6.963613 5.365346 4.113424 28 C 7.342567 7.790683 9.377594 7.654231 5.969709 29 C 6.558459 7.010384 8.228367 6.631813 5.498999 30 C 7.519752 7.943244 9.356025 7.678979 6.297372 31 C 8.893009 9.264946 10.649468 8.982354 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184002 2.615291 34 H 2.743731 1.088849 2.863489 4.219225 3.066960 35 H 2.162769 4.182367 3.526800 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728800 39 H 3.738431 3.884109 2.130352 3.602700 4.903392 40 H 5.164053 5.049725 3.426894 5.648168 6.477658 41 H 5.618511 5.708875 3.426470 5.373885 7.003766 42 H 4.965369 2.862825 3.707347 6.236404 5.560430 43 H 4.949912 5.357375 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797097 7.182651 6.979106 45 H 6.339434 6.859017 8.567874 6.881347 4.849448 46 H 4.541340 5.120933 6.101625 4.615348 3.704769 47 H 8.284753 8.705066 10.370769 8.626196 6.868520 48 H 7.023329 7.435325 8.466935 6.967813 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979235 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429746 4.095837 6.828469 4.139507 4.715413 22 C 6.643318 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083151 25 C 4.593761 4.088125 7.273494 5.190222 4.735635 26 C 9.101693 9.074454 2.508410 10.468748 10.447220 27 C 8.044967 7.455828 2.477827 9.343350 8.831463 28 C 10.286768 10.054023 3.777593 11.643887 11.437174 29 C 9.360554 8.614039 3.757829 10.638843 9.975592 30 C 10.406311 9.851857 4.267277 11.724797 11.227263 31 C 11.745561 11.060550 5.696124 13.047258 12.423225 32 H 2.754879 3.848760 4.315791 3.986364 4.821226 33 H 4.123028 4.469499 3.599296 5.447251 5.719866 34 H 2.911253 4.165830 4.695152 4.192876 5.161615 35 H 4.560457 3.809876 4.072295 5.582882 4.971221 36 H 3.376477 2.978591 5.339540 4.162217 3.832181 37 H 4.562155 4.610654 4.326331 5.529888 5.567508 38 H 3.982754 2.872309 4.854437 5.031121 4.184336 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154407 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336006 4.593906 7.095291 3.970999 5.093101 43 H 7.561439 8.276814 2.219176 8.915175 9.544869 44 H 5.474733 4.613434 7.991485 5.950044 5.147273 45 H 9.242329 9.483061 2.740982 10.614336 10.832015 46 H 7.264307 6.481469 2.664158 8.516878 7.845681 47 H 11.229206 11.091942 4.655976 12.595951 12.474313 48 H 9.686957 8.682648 4.627605 10.907010 10.007177 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711897 8.830621 0.000000 24 C 7.843986 2.536931 9.742246 0.000000 25 C 2.088776 7.646950 5.229366 7.989379 0.000000 26 C 8.942863 3.031959 11.056214 1.403336 9.161430 27 C 7.959518 3.767475 9.665119 1.403399 7.748931 28 C 9.986175 4.413396 12.144654 2.424900 9.992322 29 C 9.112801 4.950849 10.887345 2.425463 8.709982 30 C 10.065784 5.213669 12.071543 2.799734 9.789860 31 C 11.299244 6.618847 13.330881 4.228607 10.873222 32 H 4.795755 4.234697 4.850843 5.688860 5.923273 33 H 3.249439 3.771212 6.102926 4.611347 3.889070 34 H 2.646911 4.481987 5.145501 5.960028 4.132204 35 H 6.301972 4.868509 5.727067 4.860593 6.450390 36 H 5.962374 5.803518 4.328068 6.373988 6.413527 37 H 6.875248 4.699518 5.950576 5.373752 7.496203 38 H 3.673777 5.579381 5.080087 5.528061 3.133726 39 H 4.563268 7.204547 3.375758 7.307365 4.117126 40 H 4.626107 8.524111 2.163803 9.959933 5.921006 41 H 5.528901 9.387553 2.146254 9.745201 5.216019 42 H 1.080780 6.910110 4.801646 8.229417 3.148696 43 H 7.575063 1.081149 9.802909 2.946119 8.440436 44 H 3.133947 8.478233 5.777514 8.570686 1.081153 45 H 9.127134 2.741352 11.320250 2.164144 9.570470 46 H 7.298172 4.026469 8.742686 2.147550 6.977931 47 H 10.871460 5.079609 13.145596 3.409909 10.937026 48 H 9.411516 5.892237 11.021964 3.410703 8.778456 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131961 8.076762 7.510307 8.385451 33 H 5.716854 4.881110 6.806496 6.118969 6.982059 34 H 7.005532 6.401254 8.222835 7.712946 8.537665 35 H 6.182630 4.658063 7.120294 5.838397 6.975645 36 H 7.659272 6.337917 8.712957 7.571487 8.677683 37 H 6.512116 5.578491 7.609187 6.822900 7.747800 38 H 6.868408 5.147547 7.712167 6.221501 7.433766 39 H 8.701837 6.876631 9.572263 7.940956 9.237194 40 H 11.144825 10.183095 12.369351 11.506572 12.538427 41 H 11.132196 9.361912 12.046651 10.424374 11.727801 42 H 9.263498 8.506262 10.389183 9.717851 10.598476 43 H 2.930092 4.310241 4.261863 5.311681 5.293928 44 H 9.745316 8.179745 10.467780 9.021884 10.139060 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295748 3.306841 0.000000 34 H 9.899840 2.580934 1.778833 0.000000 35 H 8.215302 3.061753 4.278840 4.722917 0.000000 36 H 9.952649 2.503040 4.740265 4.524236 1.775893 37 H 9.054294 2.485512 4.903847 4.855915 1.774415 38 H 8.597613 4.033055 2.560416 3.472966 3.480695 39 H 10.376852 4.299987 4.507261 4.624584 3.483941 40 H 13.887836 4.520669 6.126477 4.665774 6.465098 41 H 12.858149 5.798296 6.571792 6.165763 5.526667 42 H 11.880020 4.722946 3.644492 2.545670 6.708024 43 H 6.628306 5.173742 4.587997 5.247688 5.931134 44 H 11.127739 6.856604 4.778548 5.183767 7.046712 45 H 4.583596 6.844418 5.935924 7.032770 6.641450 46 H 4.599186 5.558222 4.377710 5.886531 3.815907 47 H 2.672600 8.958689 7.704851 9.070993 8.136022 48 H 2.673288 8.038524 6.602047 8.237481 6.064652 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977284 4.818357 0.000000 39 H 3.115731 4.659060 2.402311 0.000000 40 H 4.978540 6.192728 6.007491 4.954014 0.000000 41 H 4.495364 6.265506 4.738743 2.502602 4.302423 42 H 6.196429 7.013977 4.498291 5.230513 4.220478 43 H 6.849892 5.676917 6.556549 8.259595 9.368171 44 H 7.089123 8.242358 3.652966 4.475310 6.711784 45 H 7.968152 6.712034 7.407134 9.221836 11.202931 46 H 5.510576 4.979397 4.222089 5.847601 9.407372 47 H 9.698072 8.517403 8.749447 10.635290 13.285131 48 H 7.819047 7.243679 6.302711 7.904244 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995980 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422341 4.165623 9.274283 0.000000 45 H 11.588953 9.326894 2.285506 10.236685 0.000000 46 H 8.331788 7.907908 4.774907 7.380373 4.298010 47 H 13.104231 11.229843 4.720162 11.421558 2.460729 48 H 10.349793 10.106263 6.331247 8.969454 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573221499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030254744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3190 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1274 579. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000954 -0.000001474 -0.000001043 2 9 0.000000619 -0.000000847 0.000000831 3 9 -0.000000379 0.000000937 0.000001995 4 8 -0.000000468 0.000000575 0.000000571 5 7 0.000000378 -0.000000346 0.000001929 6 7 0.000000062 -0.000000240 -0.000001192 7 7 0.000000149 0.000000551 0.000002357 8 7 0.000000627 -0.000000046 0.000003641 9 7 -0.000000538 0.000000696 -0.000002464 10 6 0.000000004 0.000000146 0.000000209 11 6 0.000000025 -0.000000279 -0.000000474 12 6 0.000000308 -0.000000558 0.000000972 13 6 -0.000000159 0.000000251 0.000000921 14 6 -0.000000339 0.000000550 -0.000001043 15 6 0.000000277 -0.000000405 -0.000000900 16 6 0.000000096 -0.000000125 0.000000707 17 6 -0.000000553 0.000000975 0.000001162 18 6 0.000000368 -0.000000666 -0.000001422 19 6 0.000000195 0.000000017 0.000001456 20 6 -0.000000609 0.000001251 0.000001437 21 6 0.000000147 -0.000000724 0.000002161 22 6 0.000000749 -0.000001262 -0.000001407 23 6 -0.000000697 0.000000646 0.000001592 24 6 0.000000197 -0.000000348 -0.000001605 25 6 -0.000000343 -0.000000125 0.000002312 26 6 0.000000374 -0.000000772 -0.000002036 27 6 -0.000000244 0.000000287 -0.000001434 28 6 0.000000290 -0.000000478 -0.000002306 29 6 -0.000000492 0.000000612 -0.000001669 30 6 -0.000000223 0.000000189 -0.000002053 31 6 -0.000000436 0.000000434 -0.000002263 32 1 0.000000349 -0.000000538 -0.000000521 33 1 0.000000480 -0.000000660 0.000000677 34 1 0.000000762 -0.000000957 0.000000855 35 1 -0.000000625 0.000000834 -0.000001040 36 1 -0.000000499 0.000000736 -0.000000736 37 1 -0.000000272 0.000000296 -0.000001645 38 1 -0.000000449 0.000000641 0.000000950 39 1 -0.000000870 0.000001382 0.000000963 40 1 0.000000270 -0.000000356 0.000001412 41 1 -0.000001093 0.000001749 0.000001649 42 1 0.000000911 -0.000001104 0.000002300 43 1 0.000001066 -0.000001795 -0.000001659 44 1 -0.000000274 0.000000703 0.000003276 45 1 0.000000776 -0.000001271 -0.000002315 46 1 -0.000000491 0.000000623 -0.000001042 47 1 0.000000423 -0.000000813 -0.000002656 48 1 -0.000000801 0.000001109 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001115 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 0.000000056 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= 3.87D-11 DEPred=-1.90D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.40219449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A4 1.91233 -0.00000 0.00000 -0.00000 -0.00000 1.91233 A5 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 A6 1.95608 -0.00000 0.00000 0.00000 0.00000 1.95608 A7 1.79060 0.00000 0.00000 0.00000 0.00000 1.79060 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A10 1.90067 0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A14 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A15 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A17 1.85764 -0.00000 0.00000 -0.00000 -0.00000 1.85764 A18 1.92553 -0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A20 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A21 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88287 -0.00000 0.00000 0.00000 0.00000 1.88287 A24 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90704 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A27 2.14310 0.00000 0.00000 0.00000 0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 -0.00000 -0.00000 2.03450 A30 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A33 1.89885 -0.00000 0.00000 0.00000 0.00000 1.89885 A34 1.89666 0.00000 0.00000 -0.00000 -0.00000 1.89666 A35 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12132 A38 2.17817 -0.00000 0.00000 -0.00000 -0.00000 2.17817 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 A41 2.15555 0.00000 0.00000 0.00000 0.00000 2.15555 A42 2.13205 0.00000 0.00000 -0.00000 -0.00000 2.13205 A43 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 A44 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A45 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 A52 2.12262 0.00000 0.00000 -0.00000 -0.00000 2.12262 A53 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A54 1.92720 0.00000 0.00000 0.00000 0.00000 1.92721 A55 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A56 2.21482 0.00000 0.00000 0.00000 0.00000 2.21482 A57 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A58 2.10945 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09156 A78 2.08949 -0.00000 0.00000 -0.00000 -0.00000 2.08949 A79 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A80 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A81 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A82 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A83 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D3 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D4 3.12567 -0.00000 0.00000 0.00000 0.00000 3.12568 D5 -2.84975 -0.00000 0.00000 -0.00001 -0.00001 -2.84976 D6 -0.76543 -0.00000 0.00000 -0.00001 -0.00001 -0.76544 D7 1.34565 -0.00000 0.00000 -0.00001 -0.00001 1.34565 D8 3.00495 -0.00000 0.00000 -0.00001 -0.00001 3.00493 D9 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D10 -1.01380 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.184575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645127 2.625602 2 9 0 -3.560386 -0.997026 1.758463 3 9 0 -6.956533 -0.901359 -1.468954 4 8 0 -0.770051 0.266344 -1.211777 5 7 0 -2.127425 1.985370 0.758452 6 7 0 1.553467 -1.072885 0.258503 7 7 0 -1.847165 2.694294 -0.356555 8 7 0 -3.715149 3.485888 0.629601 9 7 0 8.604809 0.948071 -1.738069 10 6 0 -1.495739 -0.219737 -0.106949 11 6 0 -0.874989 -1.587781 0.300827 12 6 0 -1.371154 0.792304 1.060048 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802825 -2.540050 -0.894127 15 6 0 0.486437 -1.413592 0.912337 16 6 0 -3.933701 -0.792077 0.472927 17 6 0 -3.419115 -0.217996 -1.772635 18 6 0 2.652044 -0.969272 1.079840 19 6 0 -5.274919 -0.960552 0.168004 20 6 0 -4.754756 -0.376489 -2.130786 21 6 0 -3.248291 2.459363 1.322258 22 6 0 2.407037 -1.242420 2.403199 23 6 0 -5.662745 -0.745293 -1.148047 24 6 0 3.938459 -0.572861 0.494676 25 6 0 -2.827868 3.582710 -0.387807 26 6 0 5.135990 -0.650103 1.222208 27 6 0 3.975509 -0.100886 -0.826458 28 6 0 6.337638 -0.258584 0.653768 29 6 0 5.172019 0.291816 -1.406255 30 6 0 6.360803 0.216222 -0.666404 31 6 0 7.597646 0.619452 -1.257427 32 1 0 -1.535684 -2.012693 1.063684 33 1 0 -0.318988 1.059887 1.182469 34 1 0 -1.749381 0.384426 1.996088 35 1 0 -0.130766 -2.138336 -1.653806 36 1 0 -1.793452 -2.675379 -1.336234 37 1 0 -0.427947 -3.516433 -0.576272 38 1 0 -0.979135 1.217331 -1.286365 39 1 0 -2.686992 0.064214 -2.521122 40 1 0 -5.989052 -1.246860 0.931375 41 1 0 -5.092922 -0.218760 -3.149165 42 1 0 -3.672777 2.036700 2.221843 43 1 0 3.089897 -1.218568 3.241063 44 1 0 -2.894445 4.325752 -1.170333 45 1 0 5.135243 -1.030721 2.238692 46 1 0 3.048587 -0.045175 -1.387250 47 1 0 7.260729 -0.322543 1.220862 48 1 0 5.194294 0.658925 -2.427391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550892 4.266661 6.300970 0.000000 5 N 4.998578 3.456600 6.051019 2.946068 0.000000 6 N 2.562269 5.329834 8.685253 3.058430 4.811636 7 N 5.874072 4.586313 6.346006 2.790434 1.350688 8 N 7.092961 4.625451 5.844522 4.736004 2.188384 9 N 9.346486 12.806292 15.673167 9.414337 11.067495 10 C 3.817424 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594499 2.912425 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952463 4.125688 6.394049 2.824504 4.996500 15 C 1.749860 4.155265 7.831394 2.985433 4.290559 16 C 5.230961 1.354241 3.594490 3.737267 3.325413 17 C 6.230559 3.618770 3.615595 2.750761 3.595788 18 C 2.537308 6.249447 9.941112 4.299883 5.628190 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389888 4.115561 2.358248 4.139527 4.563874 21 C 5.881044 3.497757 5.730303 4.168013 1.341226 22 C 1.713114 6.007165 10.138359 5.043641 5.803892 23 C 7.500754 3.595982 1.342097 4.996592 4.856929 24 C 3.976587 7.616413 11.075405 5.078023 6.588556 25 C 7.018625 5.110483 6.190446 3.988962 2.087109 26 C 4.704941 8.719798 12.390908 6.453331 7.740671 27 C 4.966003 8.017144 10.980123 4.775319 6.641552 28 C 6.079132 9.986817 13.477911 7.367160 8.758057 29 C 6.285010 9.377177 12.187263 5.945307 7.799741 30 C 6.760639 10.285035 13.388223 7.151855 8.786929 31 C 8.185520 11.670915 14.634949 8.375268 10.025293 32 H 2.798285 2.369328 6.085632 3.310276 4.053126 33 H 3.249177 3.881921 7.411715 2.562339 2.075272 34 H 3.285811 2.290112 6.385467 3.356103 2.058563 35 H 4.398232 4.970760 6.939407 2.527165 5.177894 36 H 4.823028 3.939045 5.460967 3.117143 5.120726 37 H 3.893267 4.648717 7.089282 3.851014 5.910969 38 H 5.148863 4.564780 6.344405 0.976553 2.467738 39 H 6.424224 4.494874 4.502040 2.330215 3.841818 40 H 6.966792 2.577773 2.610933 5.841306 5.038788 41 H 8.342798 5.199921 2.600403 4.761934 5.377903 42 H 5.774119 3.070968 5.747802 4.832155 2.128911 43 H 2.450278 6.817143 11.100254 6.077166 6.606740 44 H 7.961938 6.111734 6.626645 4.581873 3.128245 45 H 4.438191 8.708945 12.648100 6.961366 8.002141 46 H 4.890286 7.381060 10.042019 3.835340 5.959719 47 H 6.784024 10.855435 14.481045 8.411775 9.678725 48 H 7.108609 9.844184 12.288030 6.099611 8.094234 6 7 8 9 10 6 N 0.000000 7 N 5.112165 0.000000 8 N 6.976994 2.255768 0.000000 9 N 7.602104 10.686517 12.799521 0.000000 10 C 3.187331 2.945739 4.381774 10.297835 0.000000 11 C 2.482803 4.439982 5.823806 10.022685 1.556649 12 C 3.560171 2.418867 3.596525 10.362122 1.549720 13 C 4.629039 3.311613 4.122951 11.725943 1.531752 14 C 3.005535 5.364512 6.864059 10.068902 2.546298 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498532 4.146861 4.286409 12.850325 2.570504 17 C 5.439019 3.599687 4.424606 12.080383 2.544383 18 C 1.375573 5.977276 7.784106 6.859462 4.378856 19 C 6.829910 5.038111 4.734637 14.139406 3.860907 20 C 6.781397 4.586032 4.859884 13.430810 3.839489 21 C 6.055182 2.199263 1.323437 12.334731 3.505944 22 C 2.314529 6.419673 7.936228 7.769217 4.751672 23 C 7.359309 5.197679 4.985585 14.379802 4.327128 24 C 2.448262 6.698682 8.664258 5.391958 5.478792 25 C 6.425603 1.323645 1.353426 11.809769 4.038818 26 C 3.733891 7.902021 9.787761 4.832195 6.777294 27 C 2.826343 6.475908 8.609953 4.833400 5.519636 28 C 4.869046 8.759637 10.727543 3.509554 7.870324 29 C 4.210433 7.492845 9.660671 3.510672 6.812407 30 C 5.062384 8.579487 10.672168 2.592225 7.888492 31 C 6.457100 9.711900 11.821872 1.163351 9.204210 32 H 3.327824 4.926442 5.930674 10.929114 2.141651 33 H 2.984714 2.715733 4.210113 9.390219 2.164435 34 H 4.006465 3.298482 3.917984 11.021383 2.202751 35 H 2.762019 5.289915 7.049372 9.265164 2.817257 36 H 4.038941 5.458576 6.746750 11.018834 2.762237 37 H 3.254809 6.374605 7.828942 10.142596 3.496949 38 H 3.747770 1.949216 4.037704 9.598360 1.929525 39 H 5.196230 3.508273 4.763614 11.353376 2.707017 40 H 7.574472 5.860605 5.259336 14.997481 4.724718 41 H 7.517727 5.178755 5.468250 13.819571 4.711136 42 H 6.390450 3.226984 2.153410 12.946241 3.905672 43 H 3.358200 7.254511 8.675269 7.739530 5.764973 44 H 7.139382 2.102542 2.149113 11.998496 4.873257 45 H 4.092927 8.328570 10.065703 5.636322 7.080230 46 H 2.449505 5.703982 7.892035 5.655194 4.724462 47 H 5.836265 9.723337 11.632869 3.489454 8.857166 48 H 4.844462 7.616642 9.834383 3.491473 7.135338 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063785 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638536 1.395847 3.606756 4.887930 18 C 3.664612 4.392000 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736302 4.795441 2.440053 4.672054 6.148681 21 C 4.801588 2.524179 3.399568 5.990559 5.395925 22 C 3.912919 4.496542 6.151305 4.781152 2.437350 23 C 5.072636 5.065338 2.795507 5.186951 6.519528 24 C 4.923101 5.511380 6.978105 5.317741 3.577391 25 C 5.569733 3.464774 4.004741 6.468798 6.134983 26 C 6.153053 6.667065 8.284595 6.581816 4.722000 27 C 5.197015 5.739643 6.963627 5.365313 4.113421 28 C 7.342569 7.790693 9.377595 7.654232 5.969711 29 C 6.558455 7.010439 8.228381 6.631780 5.498997 30 C 7.519751 7.943279 9.356034 7.678962 6.297372 31 C 8.893007 9.264985 10.649477 8.982335 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088848 2.863495 4.219226 3.066963 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602692 4.903387 40 H 5.164054 5.049726 3.426894 5.648164 6.477663 41 H 5.618507 5.708878 3.426470 5.373874 7.003761 42 H 4.965358 2.862823 3.707330 6.236388 5.560430 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979108 45 H 6.339443 6.858996 8.567869 6.881372 4.849455 46 H 4.541331 5.121011 6.101645 4.615295 3.704764 47 H 8.284757 8.705065 10.370767 8.626205 6.868523 48 H 7.023323 7.435397 8.466954 6.967767 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094455 2.428196 0.000000 21 C 3.429725 4.095827 6.828488 4.139486 4.715401 22 C 6.643321 7.240931 1.373288 8.005498 8.520454 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875242 7.707173 1.467795 9.227316 9.083149 25 C 4.593745 4.088115 7.273511 5.190204 4.735623 26 C 9.101697 9.074449 2.508411 10.468752 10.447214 27 C 8.044984 7.455832 2.477827 9.343362 8.831464 28 C 10.286774 10.054019 3.777594 11.643891 11.437169 29 C 9.360572 8.614043 3.757830 10.638855 9.975592 30 C 10.406323 9.851857 4.267277 11.724806 11.227260 31 C 11.745574 11.060550 5.696124 13.047268 12.423223 32 H 2.754884 3.848760 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599313 5.447253 5.719866 34 H 2.911260 4.165837 4.695162 4.192884 5.161623 35 H 4.560452 3.809864 4.072292 5.582874 4.971207 36 H 3.376471 2.978583 5.339537 4.162208 3.832170 37 H 4.562154 4.610646 4.326325 5.529884 5.567498 38 H 3.982750 2.872304 4.854443 5.031116 4.184331 39 H 3.354378 1.084380 6.522295 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856199 3.403967 1.084588 42 H 3.335981 4.593893 7.095309 3.970974 5.093087 43 H 7.561442 8.276808 2.219177 8.915179 9.544864 44 H 5.474718 4.613426 7.991501 5.950026 5.147261 45 H 9.242328 9.483054 2.740984 10.614337 10.832010 46 H 7.264329 6.481478 2.664157 8.516894 7.845685 47 H 11.229209 11.091935 4.655977 12.595953 12.474307 48 H 9.686979 8.682656 4.627605 10.907026 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711881 8.830621 0.000000 24 C 7.844020 2.536932 9.742248 0.000000 25 C 2.088776 7.646949 5.229350 7.989413 0.000000 26 C 8.942871 3.031957 11.056214 1.403336 9.161435 27 C 7.959594 3.767479 9.665125 1.403399 7.749015 28 C 9.986197 4.413396 12.144654 2.424900 9.992342 29 C 9.112884 4.950853 10.887350 2.425464 8.710075 30 C 10.065840 5.213671 12.071546 2.799734 9.789920 31 C 11.299309 6.618850 13.330884 4.228608 10.873291 32 H 4.795745 4.234698 4.850845 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611375 3.889072 34 H 2.646912 4.481983 5.145510 5.960047 4.132204 35 H 6.301964 4.868511 5.727055 4.860584 6.450385 36 H 5.962358 5.803520 4.328057 6.373980 6.413517 37 H 6.875238 4.699523 5.950568 5.373737 7.496197 38 H 3.673776 5.579375 5.080082 5.528076 3.133726 39 H 4.563263 7.204538 3.375758 7.307359 4.117122 40 H 4.626084 8.524119 2.163803 9.959943 5.920986 41 H 5.528891 9.387546 2.146254 9.745194 5.216009 42 H 1.080780 6.910113 4.801627 8.229449 3.148697 43 H 7.575065 1.081149 9.802909 2.946122 8.440432 44 H 3.133947 8.478230 5.777498 8.570720 1.081153 45 H 9.127112 2.741348 11.320249 2.164144 9.570443 46 H 7.298274 4.026473 8.742694 2.147549 6.978048 47 H 10.871466 5.079608 13.145594 3.409910 10.937029 48 H 9.411625 5.892242 11.021971 3.410703 8.778582 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510303 8.385450 33 H 5.716855 4.881178 6.806509 6.119035 6.982100 34 H 7.005531 6.401302 8.222843 7.712995 8.537695 35 H 6.182638 4.658026 7.120295 5.838360 6.975627 36 H 7.659279 6.337887 8.712958 7.571456 8.677668 37 H 6.512126 5.578440 7.609186 6.822849 7.747772 38 H 6.868406 5.147593 7.712172 6.221547 7.433792 39 H 8.701829 6.876632 9.572255 7.940957 9.237190 40 H 11.144832 10.183110 12.369359 11.506588 12.538438 41 H 11.132188 9.361908 12.046642 10.424368 11.727794 42 H 9.263507 8.506333 10.389206 9.717929 10.598531 43 H 2.930089 4.310249 4.261864 5.311690 5.293935 44 H 9.745320 8.179832 10.467800 9.021981 10.139122 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295792 3.306842 0.000000 34 H 9.899874 2.580934 1.778833 0.000000 35 H 8.215282 3.061753 4.278845 4.722919 0.000000 36 H 9.952630 2.503039 4.740266 4.524237 1.775893 37 H 9.054262 2.485512 4.903850 4.855916 1.774415 38 H 8.597643 4.033056 2.560415 3.472969 3.480696 39 H 10.376849 4.299987 4.507260 4.624590 3.483928 40 H 13.887848 4.520674 6.126480 4.665782 6.465091 41 H 12.858141 5.798296 6.571791 6.165771 5.526651 42 H 11.880082 4.722932 3.644497 2.545669 6.708012 43 H 6.628312 5.173742 4.587991 5.247681 5.931137 44 H 11.127812 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844427 5.935899 7.032748 6.641476 46 H 4.599187 5.558214 4.377806 5.886597 3.815843 47 H 2.672599 8.958693 7.704849 9.070990 8.136032 48 H 2.673289 8.038517 6.602132 8.237544 6.064599 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659052 2.402307 0.000000 40 H 4.978531 6.192725 6.007486 4.954014 0.000000 41 H 4.495353 6.265494 4.738737 2.502601 4.302423 42 H 6.196408 7.013962 4.498289 5.230506 4.220451 43 H 6.849894 5.676923 6.556541 8.259585 9.368179 44 H 7.089115 8.242354 3.652965 4.475307 6.711764 45 H 7.968176 6.712069 7.407117 9.221826 11.202935 46 H 5.510528 4.979318 4.222161 5.847606 9.407390 47 H 9.698081 8.517415 8.749443 10.635280 13.285137 48 H 7.819003 7.243608 6.302776 7.904248 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430396 7.574255 0.000000 44 H 5.422331 4.165623 9.274278 0.000000 45 H 11.588946 9.326874 2.285493 10.236657 0.000000 46 H 8.331786 7.908002 4.774917 7.380494 4.298010 47 H 13.104221 11.229851 4.720160 11.421559 2.460728 48 H 10.349788 10.106364 6.331258 8.969588 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570795693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027828389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3022 2447. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2667 3. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000797 -0.000001324 -0.000001152 2 9 0.000000567 -0.000000846 0.000000625 3 9 -0.000000682 0.000000890 0.000001918 4 8 -0.000000333 0.000000709 0.000000260 5 7 0.000000222 -0.000000372 0.000001666 6 7 0.000000089 -0.000000131 -0.000000948 7 7 -0.000000233 -0.000000149 0.000001736 8 7 -0.000000032 -0.000000492 0.000002577 9 7 -0.000000594 0.000000684 -0.000002451 10 6 -0.000000070 -0.000000006 0.000000673 11 6 0.000000129 -0.000000005 -0.000000529 12 6 0.000000493 -0.000000503 0.000000841 13 6 -0.000000175 0.000000348 0.000000735 14 6 -0.000000378 0.000000381 -0.000001005 15 6 0.000000316 -0.000000605 -0.000000859 16 6 0.000000225 -0.000000217 0.000001256 17 6 -0.000000667 0.000001009 0.000001026 18 6 0.000000338 -0.000000612 -0.000001377 19 6 -0.000000111 0.000000028 0.000001236 20 6 -0.000000869 0.000001161 0.000001510 21 6 0.000000946 -0.000000528 0.000002727 22 6 0.000000880 -0.000001391 -0.000001489 23 6 -0.000000077 0.000000797 0.000001593 24 6 0.000000147 -0.000000382 -0.000001668 25 6 0.000000277 0.000000666 0.000003480 26 6 0.000000477 -0.000000773 -0.000002142 27 6 -0.000000323 0.000000367 -0.000001380 28 6 0.000000167 -0.000000526 -0.000002305 29 6 -0.000000420 0.000000580 -0.000001540 30 6 -0.000000194 0.000000182 -0.000002081 31 6 -0.000000409 0.000000486 -0.000002285 32 1 0.000000313 -0.000000527 -0.000000466 33 1 0.000000404 -0.000000581 0.000000699 34 1 0.000000653 -0.000001081 0.000000799 35 1 -0.000000598 0.000000869 -0.000001049 36 1 -0.000000529 0.000000713 -0.000000764 37 1 -0.000000270 0.000000298 -0.000001677 38 1 -0.000000347 0.000000721 0.000001054 39 1 -0.000000848 0.000001341 0.000001017 40 1 0.000000339 -0.000000363 0.000001480 41 1 -0.000001076 0.000001746 0.000001694 42 1 0.000000735 -0.000001061 0.000002409 43 1 0.000001145 -0.000001754 -0.000001705 44 1 -0.000000309 0.000000621 0.000003281 45 1 0.000000738 -0.000001336 -0.000002262 46 1 -0.000000449 0.000000650 -0.000001063 47 1 0.000000424 -0.000000828 -0.000002653 48 1 -0.000000829 0.000001148 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003480 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000061 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -4.73D-11 DEPred=-2.18D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-7.20719571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 -0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -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 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.348098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756847 -1.645153 2.625602 2 9 0 -3.560378 -0.997019 1.758471 3 9 0 -6.956546 -0.901349 -1.468923 4 8 0 -0.770053 0.266314 -1.211796 5 7 0 -2.127403 1.985370 0.758420 6 7 0 1.553461 -1.072891 0.258505 7 7 0 -1.847143 2.694276 -0.356598 8 7 0 -3.715102 3.485913 0.629570 9 7 0 8.604789 0.948136 -1.738044 10 6 0 -1.495739 -0.219752 -0.106959 11 6 0 -0.874994 -1.587794 0.300830 12 6 0 -1.371142 0.792300 1.060027 13 6 0 -2.971510 -0.418704 -0.465823 14 6 0 -0.802835 -2.540076 -0.894115 15 6 0 0.486432 -1.413606 0.912338 16 6 0 -3.933700 -0.792074 0.472937 17 6 0 -3.419125 -0.218012 -1.772633 18 6 0 2.652039 -0.969283 1.079841 19 6 0 -5.274921 -0.960542 0.168024 20 6 0 -4.754770 -0.376498 -2.130773 21 6 0 -3.248252 2.459390 1.322235 22 6 0 2.407035 -1.242444 2.403199 23 6 0 -5.662755 -0.745289 -1.148026 24 6 0 3.938451 -0.572861 0.494680 25 6 0 -2.827828 3.582712 -0.387846 26 6 0 5.135990 -0.650155 1.222193 27 6 0 3.975490 -0.100819 -0.826431 28 6 0 6.337635 -0.258620 0.653759 29 6 0 5.171998 0.291900 -1.406221 30 6 0 6.360790 0.216254 -0.666389 31 6 0 7.597629 0.619503 -1.257406 32 1 0 -1.535691 -2.012697 1.063691 33 1 0 -0.318974 1.059875 1.182446 34 1 0 -1.749373 0.384433 1.996070 35 1 0 -0.130773 -2.138372 -1.653797 36 1 0 -1.793463 -2.675404 -1.336221 37 1 0 -0.427962 -3.516458 -0.576251 38 1 0 -0.979126 1.217303 -1.286389 39 1 0 -2.687005 0.064188 -2.521126 40 1 0 -5.989050 -1.246842 0.931402 41 1 0 -5.092942 -0.218775 -3.149152 42 1 0 -3.672738 2.036745 2.221829 43 1 0 3.089898 -1.218592 3.241060 44 1 0 -2.894401 4.325746 -1.170380 45 1 0 5.135250 -1.030829 2.238656 46 1 0 3.048562 -0.045069 -1.387209 47 1 0 7.260732 -0.322619 1.220839 48 1 0 5.194264 0.659061 -2.427339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450890 0.000000 3 F 8.764405 4.686063 0.000000 4 O 4.550906 4.266662 6.300971 0.000000 5 N 4.998595 3.456611 6.051019 2.946066 0.000000 6 N 2.562269 5.329821 8.685254 3.058426 4.811614 7 N 5.874089 4.586321 6.346005 2.790428 1.350688 8 N 7.092976 4.625477 5.844545 4.736007 2.188384 9 N 9.346483 12.806269 15.673167 9.414324 11.067436 10 C 3.817433 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112076 6.370910 2.395155 3.813845 12 C 3.594515 2.912428 6.360878 2.408143 1.444407 13 C 4.996171 2.372488 4.137592 2.423249 2.826811 14 C 3.952455 4.125686 6.394059 2.824503 4.996500 15 C 1.749860 4.155257 7.831394 2.985437 4.290555 16 C 5.230960 1.354241 3.594490 3.737268 3.325418 17 C 6.230565 3.618770 3.615596 2.750762 3.595785 18 C 2.537307 6.249434 9.941112 4.299885 5.628174 19 C 6.549092 2.338913 2.347543 4.868564 4.351303 20 C 7.389892 4.115561 2.358248 4.139528 4.563871 21 C 5.881059 3.497782 5.730321 4.168017 1.341225 22 C 1.713114 6.007156 10.138359 5.043652 5.803896 23 C 7.500754 3.595982 1.342097 4.996592 4.856928 24 C 3.976587 7.616397 11.075405 5.078020 6.588527 25 C 7.018641 5.110502 6.190464 3.988963 2.087109 26 C 4.704941 8.719789 12.390909 6.453338 7.740669 27 C 4.966001 8.017119 10.980121 4.775298 6.641479 28 C 6.079131 9.986805 13.477912 7.367162 8.758042 29 C 6.285008 9.377151 12.187261 5.945286 7.799664 30 C 6.760637 10.285015 13.388223 7.151845 8.786880 31 C 8.185518 11.670894 14.634949 8.375257 10.025238 32 H 2.798282 2.369320 6.085631 3.310277 4.053128 33 H 3.249194 3.881921 7.411714 2.562344 2.075271 34 H 3.285828 2.290109 6.385457 3.356103 2.058563 35 H 4.398226 4.970759 6.939421 2.527163 5.177892 36 H 4.823022 3.939046 5.460980 3.117138 5.120728 37 H 3.893253 4.648713 7.089292 3.851013 5.910969 38 H 5.148876 4.564784 6.344411 0.976553 2.467734 39 H 6.424233 4.494874 4.502041 2.330215 3.841812 40 H 6.966785 2.577772 2.610933 5.841307 5.038793 41 H 8.342803 5.199921 2.600402 4.761935 5.377899 42 H 5.774134 3.071001 5.747821 4.832162 2.128912 43 H 2.450279 6.817135 11.100253 6.077178 6.606746 44 H 7.961954 6.111752 6.626664 4.581873 3.128245 45 H 4.438191 8.708942 12.648100 6.961380 8.002167 46 H 4.890283 7.381029 10.042015 3.835303 5.959616 47 H 6.784024 10.855426 14.481048 8.411782 9.678725 48 H 7.108606 9.844153 12.288027 6.099580 8.094131 6 7 8 9 10 6 N 0.000000 7 N 5.112143 0.000000 8 N 6.976972 2.255768 0.000000 9 N 7.602105 10.686454 12.799439 0.000000 10 C 3.187323 2.945737 4.381781 10.297818 0.000000 11 C 2.482803 4.439979 5.823813 10.022687 1.556649 12 C 3.560151 2.418867 3.596526 10.362080 1.549719 13 C 4.629035 3.311612 4.122966 11.725933 1.531753 14 C 3.005543 5.364508 6.864071 10.068924 2.546298 15 C 1.296971 4.891878 6.460507 8.860591 2.528489 16 C 5.498525 4.146865 4.286432 12.850311 2.570504 17 C 5.439021 3.599681 4.424618 12.080382 2.544384 18 C 1.375573 5.977262 7.784087 6.859462 4.378852 19 C 6.829905 5.038114 4.734663 14.139396 3.860908 20 C 6.781400 4.586027 4.859900 13.430812 3.839489 21 C 6.055161 2.199263 1.323437 12.334658 3.505952 22 C 2.314530 6.419679 7.936226 7.769214 4.751677 23 C 7.359308 5.197678 4.985607 14.379799 4.327128 24 C 2.448262 6.698653 8.664221 5.391957 5.478784 25 C 6.425581 1.323645 1.353425 11.809689 4.038823 26 C 3.733888 7.902022 9.787752 4.832195 6.777294 27 C 2.826347 6.475829 8.609867 4.833400 5.519613 28 C 4.869044 8.759624 10.727518 3.509554 7.870320 29 C 4.210437 7.492761 9.660575 3.510671 6.812384 30 C 5.062384 8.579436 10.672103 2.592225 7.888479 31 C 6.457101 9.711841 11.821797 1.163351 9.204195 32 H 3.327824 4.926440 5.930684 10.929116 2.141651 33 H 2.984689 2.715736 4.210109 9.390171 2.164436 34 H 4.006449 3.298482 3.917984 11.021345 2.202749 35 H 2.762027 5.289909 7.049380 9.265187 2.817257 36 H 4.038948 5.458572 6.746767 11.018854 2.762237 37 H 3.254823 6.374601 7.828953 10.142631 3.496949 38 H 3.747756 1.949209 4.037705 9.598326 1.929526 39 H 5.196234 3.508263 4.763619 11.353378 2.707017 40 H 7.574465 5.860610 5.259364 14.997467 4.724718 41 H 7.517733 5.178748 5.468262 13.819579 4.711137 42 H 6.390432 3.226984 2.153410 12.946171 3.905683 43 H 3.358199 7.254519 8.675268 7.739523 5.764978 44 H 7.139360 2.102542 2.149113 11.998411 4.873261 45 H 4.092919 8.328600 10.065727 5.636324 7.080238 46 H 2.449514 5.703867 7.891919 5.655193 4.724428 47 H 5.836261 9.723341 11.632862 3.489455 8.857167 48 H 4.844468 7.616527 9.834256 3.491472 7.135307 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904660 3.063789 0.000000 15 C 1.502587 2.887632 3.853119 2.488858 0.000000 16 C 3.165197 3.069466 1.395166 3.837533 4.485192 17 C 3.556424 3.638533 1.395847 3.606765 4.887934 18 C 3.664611 4.391987 5.858030 4.277855 2.217054 19 C 4.446396 4.371226 2.449705 4.860311 5.826875 20 C 4.736306 4.795438 2.440053 4.672064 6.148685 21 C 4.801596 2.524180 3.399583 5.990570 5.395923 22 C 3.912919 4.496545 6.151307 4.781149 2.437350 23 C 5.072637 5.065335 2.795507 5.186960 6.519529 24 C 4.923101 5.511357 6.978100 5.317751 3.577390 25 C 5.569736 3.464775 4.004754 6.468805 6.134981 26 C 6.153049 6.667064 8.284595 6.581808 4.721997 27 C 5.197020 5.739588 6.963612 5.365347 4.113424 28 C 7.342567 7.790682 9.377594 7.654231 5.969709 29 C 6.558459 7.010383 8.228367 6.631814 5.498999 30 C 7.519752 7.943243 9.356025 7.678979 6.297372 31 C 8.893009 9.264945 10.649468 8.982355 7.707817 32 H 1.094997 2.809821 2.634730 2.155971 2.114426 33 H 2.845445 1.092538 3.455275 4.184001 2.615291 34 H 2.743731 1.088849 2.863489 4.219225 3.066960 35 H 2.162769 4.182367 3.526801 1.090940 2.737020 36 H 2.169428 4.236193 2.690368 1.093214 3.441813 37 H 2.165376 4.704507 4.009727 1.093110 2.733862 38 H 3.224698 2.416604 2.705446 3.781911 3.728799 39 H 3.738431 3.884108 2.130352 3.602701 4.903393 40 H 5.164053 5.049724 3.426894 5.648168 6.477658 41 H 5.618512 5.708875 3.426470 5.373886 7.003767 42 H 4.965369 2.862825 3.707347 6.236404 5.560431 43 H 4.949912 5.357375 7.149928 5.830897 3.498429 44 H 6.419690 4.447502 4.797098 7.182651 6.979106 45 H 6.339434 6.859017 8.567874 6.881347 4.849448 46 H 4.541340 5.120931 6.101624 4.615350 3.704770 47 H 8.284753 8.705066 10.370768 8.626196 6.868520 48 H 7.023330 7.435323 8.466935 6.967815 6.132950 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616018 6.749818 0.000000 19 C 1.385723 2.785943 7.979234 0.000000 20 C 2.761552 1.391879 8.094458 2.428196 0.000000 21 C 3.429747 4.095838 6.828469 4.139508 4.715413 22 C 6.643317 7.240937 1.373287 8.005494 8.520458 23 C 2.370515 2.387892 8.611002 1.388789 1.387889 24 C 7.875233 7.707175 1.467794 9.227309 9.083152 25 C 4.593763 4.088125 7.273493 5.190223 4.735636 26 C 9.101692 9.074455 2.508410 10.468748 10.447220 27 C 8.044967 7.455828 2.477827 9.343349 8.831463 28 C 10.286768 10.054024 3.777593 11.643887 11.437174 29 C 9.360554 8.614039 3.757829 10.638843 9.975592 30 C 10.406311 9.851858 4.267277 11.724797 11.227263 31 C 11.745560 11.060550 5.696124 13.047258 12.423226 32 H 2.754879 3.848760 4.315791 3.986364 4.821226 33 H 4.123028 4.469499 3.599296 5.447251 5.719866 34 H 2.911252 4.165829 4.695151 4.192875 5.161615 35 H 4.560457 3.809877 4.072296 5.582882 4.971222 36 H 3.376478 2.978592 5.339540 4.162218 3.832182 37 H 4.562155 4.610654 4.326332 5.529888 5.567509 38 H 3.982755 2.872309 4.854437 5.031122 4.184337 39 H 3.354378 1.084380 6.522301 3.870260 2.149937 40 H 2.154406 3.869730 8.646820 1.083833 3.414361 41 H 3.846042 2.167134 8.856205 3.403967 1.084588 42 H 3.336007 4.593906 7.095290 3.971000 5.093102 43 H 7.561438 8.276814 2.219176 8.915175 9.544869 44 H 5.474734 4.613435 7.991484 5.950046 5.147274 45 H 9.242328 9.483061 2.740982 10.614336 10.832016 46 H 7.264306 6.481469 2.664158 8.516878 7.845681 47 H 11.229206 11.091942 4.655976 12.595951 12.474313 48 H 9.686956 8.682648 4.627605 10.907010 10.007178 21 22 23 24 25 21 C 0.000000 22 C 6.845022 0.000000 23 C 4.711898 8.830621 0.000000 24 C 7.843984 2.536931 9.742246 0.000000 25 C 2.088776 7.646950 5.229367 7.989378 0.000000 26 C 8.942863 3.031959 11.056214 1.403336 9.161429 27 C 7.959516 3.767475 9.665119 1.403399 7.748928 28 C 9.986174 4.413396 12.144654 2.424900 9.992321 29 C 9.112799 4.950849 10.887345 2.425463 8.709979 30 C 10.065782 5.213669 12.071543 2.799734 9.789858 31 C 11.299242 6.618847 13.330881 4.228607 10.873219 32 H 4.795755 4.234697 4.850843 5.688860 5.923274 33 H 3.249439 3.771212 6.102926 4.611347 3.889070 34 H 2.646911 4.481987 5.145500 5.960027 4.132204 35 H 6.301972 4.868509 5.727067 4.860593 6.450390 36 H 5.962374 5.803518 4.328069 6.373988 6.413528 37 H 6.875248 4.699518 5.950576 5.373753 7.496203 38 H 3.673777 5.579381 5.080088 5.528060 3.133726 39 H 4.563268 7.204548 3.375758 7.307365 4.117125 40 H 4.626108 8.524110 2.163803 9.959933 5.921007 41 H 5.528901 9.387553 2.146254 9.745201 5.216019 42 H 1.080780 6.910110 4.801646 8.229415 3.148696 43 H 7.575063 1.081149 9.802909 2.946119 8.440435 44 H 3.133947 8.478232 5.777515 8.570685 1.081153 45 H 9.127134 2.741353 11.320250 2.164144 9.570469 46 H 7.298169 4.026469 8.742686 2.147550 6.977928 47 H 10.871459 5.079609 13.145596 3.409909 10.937025 48 H 9.411513 5.892237 11.021964 3.410703 8.778452 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811238 6.131962 8.076762 7.510307 8.385452 33 H 5.716854 4.881109 6.806496 6.118967 6.982058 34 H 7.005532 6.401253 8.222835 7.712945 8.537664 35 H 6.182630 4.658064 7.120294 5.838398 6.975645 36 H 7.659272 6.337917 8.712957 7.571488 8.677684 37 H 6.512116 5.578492 7.609188 6.822902 7.747801 38 H 6.868407 5.147545 7.712166 6.221499 7.433764 39 H 8.701838 6.876632 9.572263 7.940957 9.237195 40 H 11.144825 10.183095 12.369351 11.506572 12.538426 41 H 11.132197 9.361913 12.046651 10.424375 11.727802 42 H 9.263498 8.506260 10.389182 9.717849 10.598474 43 H 2.930092 4.310241 4.261863 5.311680 5.293928 44 H 9.745315 8.179742 10.467778 9.021880 10.139057 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784349 0.000000 33 H 8.295747 3.306841 0.000000 34 H 9.899839 2.580934 1.778833 0.000000 35 H 8.215303 3.061753 4.278840 4.722917 0.000000 36 H 9.952649 2.503040 4.740264 4.524236 1.775893 37 H 9.054295 2.485512 4.903847 4.855915 1.774415 38 H 8.597611 4.033055 2.560415 3.472966 3.480695 39 H 10.376852 4.299987 4.507261 4.624584 3.483942 40 H 13.887835 4.520669 6.126477 4.665773 6.465098 41 H 12.858149 5.798296 6.571792 6.165762 5.526668 42 H 11.880017 4.722947 3.644492 2.545670 6.708024 43 H 6.628305 5.173742 4.587997 5.247688 5.931134 44 H 11.127736 6.856604 4.778548 5.183767 7.046712 45 H 4.583596 6.844418 5.935924 7.032770 6.641450 46 H 4.599186 5.558223 4.377708 5.886529 3.815909 47 H 2.672600 8.958689 7.704850 9.070993 8.136022 48 H 2.673288 8.038524 6.602045 8.237479 6.064653 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115732 4.659060 2.402311 0.000000 40 H 4.978540 6.192728 6.007491 4.954014 0.000000 41 H 4.495365 6.265507 4.738743 2.502602 4.302423 42 H 6.196430 7.013978 4.498291 5.230514 4.220480 43 H 6.849892 5.676917 6.556549 8.259596 9.368170 44 H 7.089123 8.242358 3.652965 4.475310 6.711786 45 H 7.968152 6.712033 7.407134 9.221837 11.202930 46 H 5.510578 4.979399 4.222087 5.847601 9.407372 47 H 9.698072 8.517403 8.749446 10.635290 13.285131 48 H 7.819049 7.243681 6.302709 7.904244 11.831320 41 42 43 44 45 41 H 0.000000 42 H 5.995981 0.000000 43 H 10.430403 7.574252 0.000000 44 H 5.422342 4.165623 9.274282 0.000000 45 H 11.588953 9.326894 2.285506 10.236685 0.000000 46 H 8.331789 7.907906 4.774907 7.380369 4.298010 47 H 13.104231 11.229842 4.720162 11.421557 2.460729 48 H 10.349793 10.106260 6.331247 8.969450 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865556 0.0629286 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0573260410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0030293686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2676 1898. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 813 242. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000963 -0.000001480 -0.000001039 2 9 0.000000621 -0.000000848 0.000000850 3 9 -0.000000356 0.000000941 0.000002001 4 8 -0.000000490 0.000000554 0.000000590 5 7 0.000000389 -0.000000335 0.000001943 6 7 0.000000062 -0.000000246 -0.000001202 7 7 0.000000162 0.000000590 0.000002393 8 7 0.000000664 -0.000000019 0.000003700 9 7 -0.000000532 0.000000698 -0.000002466 10 6 0.000000015 0.000000155 0.000000184 11 6 0.000000022 -0.000000300 -0.000000471 12 6 0.000000298 -0.000000560 0.000000979 13 6 -0.000000142 0.000000248 0.000000923 14 6 -0.000000337 0.000000560 -0.000001043 15 6 0.000000267 -0.000000395 -0.000000903 16 6 0.000000086 -0.000000117 0.000000677 17 6 -0.000000544 0.000000975 0.000001170 18 6 0.000000380 -0.000000665 -0.000001422 19 6 0.000000206 0.000000017 0.000001464 20 6 -0.000000597 0.000001256 0.000001435 21 6 0.000000097 -0.000000738 0.000002125 22 6 0.000000744 -0.000001255 -0.000001409 23 6 -0.000000733 0.000000634 0.000001592 24 6 0.000000196 -0.000000345 -0.000001603 25 6 -0.000000372 -0.000000170 0.000002250 26 6 0.000000359 -0.000000773 -0.000002032 27 6 -0.000000240 0.000000279 -0.000001428 28 6 0.000000298 -0.000000478 -0.000002300 29 6 -0.000000507 0.000000614 -0.000001679 30 6 -0.000000224 0.000000189 -0.000002051 31 6 -0.000000433 0.000000432 -0.000002263 32 1 0.000000354 -0.000000539 -0.000000526 33 1 0.000000485 -0.000000667 0.000000677 34 1 0.000000767 -0.000000946 0.000000858 35 1 -0.000000626 0.000000832 -0.000001040 36 1 -0.000000498 0.000000737 -0.000000735 37 1 -0.000000273 0.000000295 -0.000001644 38 1 -0.000000461 0.000000639 0.000000941 39 1 -0.000000868 0.000001386 0.000000959 40 1 0.000000267 -0.000000356 0.000001408 41 1 -0.000001092 0.000001748 0.000001647 42 1 0.000000920 -0.000001107 0.000002297 43 1 0.000001061 -0.000001798 -0.000001656 44 1 -0.000000273 0.000000708 0.000003277 45 1 0.000000779 -0.000001267 -0.000002318 46 1 -0.000000492 0.000000622 -0.000001041 47 1 0.000000425 -0.000000813 -0.000002656 48 1 -0.000000798 0.000001107 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000063 Search for a local minimum. Step number 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= 4.41D-11 DEPred=-2.35D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-7.95509152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R5 2.66146 -0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 0.00000 0.00000 0.00000 0.00000 2.94164 R17 2.92855 0.00000 0.00000 0.00000 0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 0.00000 0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R30 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 0.00000 0.00000 2.59514 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R35 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13094 D102 0.02390 -0.00000 0.00000 -0.00001 -0.00001 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 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=-2.650213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645124 2.625603 2 9 0 -3.560386 -0.997027 1.758462 3 9 0 -6.956532 -0.901360 -1.468956 4 8 0 -0.770051 0.266347 -1.211775 5 7 0 -2.127426 1.985370 0.758454 6 7 0 1.553468 -1.072884 0.258503 7 7 0 -1.847167 2.694295 -0.356552 8 7 0 -3.715152 3.485887 0.629604 9 7 0 8.604811 0.948066 -1.738071 10 6 0 -1.495740 -0.219736 -0.106949 11 6 0 -0.874989 -1.587780 0.300827 12 6 0 -1.371155 0.792304 1.060050 13 6 0 -2.971507 -0.418694 -0.465824 14 6 0 -0.802824 -2.540048 -0.894128 15 6 0 0.486437 -1.413591 0.912337 16 6 0 -3.933702 -0.792078 0.472927 17 6 0 -3.419114 -0.217995 -1.772635 18 6 0 2.652045 -0.969271 1.079840 19 6 0 -5.274919 -0.960553 0.168002 20 6 0 -4.754755 -0.376488 -2.130787 21 6 0 -3.248293 2.459361 1.322260 22 6 0 2.407037 -1.242418 2.403199 23 6 0 -5.662745 -0.745293 -1.148049 24 6 0 3.938459 -0.572861 0.494675 25 6 0 -2.827871 3.582710 -0.387804 26 6 0 5.135990 -0.650099 1.222209 27 6 0 3.975511 -0.100890 -0.826460 28 6 0 6.337638 -0.258582 0.653768 29 6 0 5.172021 0.291811 -1.406257 30 6 0 6.360804 0.216219 -0.666405 31 6 0 7.597647 0.619448 -1.257429 32 1 0 -1.535683 -2.012693 1.063684 33 1 0 -0.318990 1.059887 1.182471 34 1 0 -1.749382 0.384425 1.996089 35 1 0 -0.130765 -2.138333 -1.653806 36 1 0 -1.793452 -2.675378 -1.336235 37 1 0 -0.427946 -3.516431 -0.576273 38 1 0 -0.979135 1.217333 -1.286363 39 1 0 -2.686991 0.064216 -2.521122 40 1 0 -5.989052 -1.246862 0.931373 41 1 0 -5.092921 -0.218759 -3.149166 42 1 0 -3.672780 2.036697 2.221844 43 1 0 3.089897 -1.218565 3.241063 44 1 0 -2.894448 4.325753 -1.170329 45 1 0 5.135243 -1.030714 2.238694 46 1 0 3.048589 -0.045182 -1.387253 47 1 0 7.260729 -0.322538 1.220864 48 1 0 5.194296 0.658916 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550891 4.266661 6.300970 0.000000 5 N 4.998577 3.456600 6.051019 2.946068 0.000000 6 N 2.562269 5.329835 8.685253 3.058430 4.811637 7 N 5.874070 4.586313 6.346006 2.790434 1.350688 8 N 7.092959 4.625450 5.844521 4.736004 2.188384 9 N 9.346486 12.806293 15.673167 9.414338 11.067500 10 C 3.817423 2.889067 5.669209 1.408383 2.451621 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594498 2.912425 6.360880 2.408142 1.444407 13 C 4.996167 2.372487 4.137592 2.423248 2.826810 14 C 3.952463 4.125688 6.394048 2.824505 4.996500 15 C 1.749860 4.155266 7.831394 2.985432 4.290559 16 C 5.230962 1.354242 3.594490 3.737267 3.325413 17 C 6.230558 3.618770 3.615595 2.750761 3.595788 18 C 2.537308 6.249448 9.941112 4.299883 5.628191 19 C 6.549096 2.338913 2.347543 4.868563 4.351299 20 C 7.389888 4.115561 2.358248 4.139527 4.563874 21 C 5.881043 3.497755 5.730302 4.168013 1.341226 22 C 1.713114 6.007166 10.138359 5.043640 5.803892 23 C 7.500754 3.595982 1.342097 4.996591 4.856929 24 C 3.976587 7.616414 11.075405 5.078023 6.588558 25 C 7.018624 5.110482 6.190445 3.988962 2.087109 26 C 4.704941 8.719799 12.390908 6.453331 7.740671 27 C 4.966003 8.017146 10.980123 4.775321 6.641557 28 C 6.079132 9.986818 13.477911 7.367160 8.758059 29 C 6.285011 9.377179 12.187263 5.945309 7.799747 30 C 6.760639 10.285036 13.388223 7.151856 8.786932 31 C 8.185521 11.670917 14.634949 8.375269 10.025297 32 H 2.798285 2.369328 6.085633 3.310276 4.053126 33 H 3.249176 3.881922 7.411715 2.562339 2.075272 34 H 3.285810 2.290112 6.385468 3.356103 2.058563 35 H 4.398233 4.970760 6.939406 2.527165 5.177894 36 H 4.823029 3.939044 5.460966 3.117143 5.120726 37 H 3.893268 4.648717 7.089282 3.851014 5.910969 38 H 5.148862 4.564780 6.344404 0.976553 2.467738 39 H 6.424223 4.494874 4.502040 2.330215 3.841818 40 H 6.966793 2.577773 2.610933 5.841306 5.038788 41 H 8.342798 5.199921 2.600403 4.761934 5.377903 42 H 5.774118 3.070967 5.747800 4.832155 2.128911 43 H 2.450278 6.817144 11.100254 6.077165 6.606740 44 H 7.961937 6.111733 6.626644 4.581873 3.128245 45 H 4.438191 8.708945 12.648100 6.961365 8.002140 46 H 4.890286 7.381063 10.042019 3.835343 5.959726 47 H 6.784024 10.855436 14.481045 8.411774 9.678725 48 H 7.108609 9.844187 12.288030 6.099613 8.094241 6 7 8 9 10 6 N 0.000000 7 N 5.112167 0.000000 8 N 6.976995 2.255768 0.000000 9 N 7.602104 10.686522 12.799527 0.000000 10 C 3.187331 2.945740 4.381774 10.297836 0.000000 11 C 2.482803 4.439983 5.823806 10.022685 1.556649 12 C 3.560172 2.418867 3.596525 10.362125 1.549720 13 C 4.629040 3.311613 4.122950 11.725944 1.531752 14 C 3.005534 5.364513 6.864059 10.068901 2.546298 15 C 1.296971 4.891883 6.460509 8.860591 2.528489 16 C 5.498532 4.146861 4.286407 12.850327 2.570504 17 C 5.439019 3.599687 4.424605 12.080383 2.544383 18 C 1.375573 5.977277 7.784108 6.859462 4.378856 19 C 6.829910 5.038111 4.734635 14.139407 3.860907 20 C 6.781397 4.586032 4.859883 13.430810 3.839488 21 C 6.055184 2.199263 1.323437 12.334736 3.505944 22 C 2.314529 6.419672 7.936228 7.769217 4.751672 23 C 7.359309 5.197680 4.985584 14.379803 4.327128 24 C 2.448262 6.698684 8.664261 5.391958 5.478793 25 C 6.425605 1.323645 1.353426 11.809774 4.038817 26 C 3.733892 7.902022 9.787762 4.832195 6.777294 27 C 2.826342 6.475913 8.609959 4.833400 5.519638 28 C 4.869046 8.759638 10.727545 3.509554 7.870324 29 C 4.210433 7.492851 9.660678 3.510672 6.812409 30 C 5.062384 8.579491 10.672172 2.592225 7.888494 31 C 6.457100 9.711904 11.821877 1.163351 9.204212 32 H 3.327824 4.926442 5.930673 10.929114 2.141651 33 H 2.984716 2.715733 4.210113 9.390223 2.164435 34 H 4.006466 3.298482 3.917984 11.021386 2.202751 35 H 2.762019 5.289915 7.049372 9.265163 2.817257 36 H 4.038940 5.458576 6.746750 11.018832 2.762237 37 H 3.254808 6.374606 7.828941 10.142593 3.496949 38 H 3.747771 1.949217 4.037704 9.598363 1.929525 39 H 5.196229 3.508274 4.763613 11.353376 2.707017 40 H 7.574472 5.860605 5.259334 14.997482 4.724718 41 H 7.517727 5.178755 5.468249 13.819570 4.711136 42 H 6.390452 3.226984 2.153410 12.946246 3.905672 43 H 3.358200 7.254510 8.675269 7.739531 5.764972 44 H 7.139383 2.102542 2.149113 11.998502 4.873257 45 H 4.092927 8.328568 10.065702 5.636322 7.080230 46 H 2.449504 5.703990 7.892043 5.655194 4.724465 47 H 5.836265 9.723337 11.632869 3.489454 8.857166 48 H 4.844462 7.616650 9.834392 3.491473 7.135340 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904662 3.063784 0.000000 15 C 1.502587 2.887636 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395165 3.837530 4.485196 17 C 3.556421 3.638536 1.395847 3.606755 4.887930 18 C 3.664612 4.392001 5.858032 4.277850 2.217055 19 C 4.446397 4.371227 2.449705 4.860305 5.826878 20 C 4.736302 4.795441 2.440053 4.672053 6.148681 21 C 4.801588 2.524179 3.399567 5.990558 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065338 2.795507 5.186950 6.519528 24 C 4.923101 5.511382 6.978106 5.317741 3.577391 25 C 5.569733 3.464774 4.004741 6.468798 6.134983 26 C 6.153053 6.667066 8.284595 6.581816 4.722000 27 C 5.197015 5.739648 6.963628 5.365310 4.113421 28 C 7.342569 7.790694 9.377595 7.654232 5.969711 29 C 6.558454 7.010443 8.228382 6.631777 5.498997 30 C 7.519751 7.943281 9.356034 7.678961 6.297372 31 C 8.893007 9.264988 10.649478 8.982333 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845448 1.092538 3.455275 4.184005 2.615297 34 H 2.743733 1.088848 2.863495 4.219226 3.066964 35 H 2.162769 4.182370 3.526794 1.090940 2.737020 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704509 4.009723 1.093110 2.733861 38 H 3.224698 2.416606 2.705442 3.781911 3.728800 39 H 3.738427 3.884112 2.130352 3.602692 4.903386 40 H 5.164054 5.049726 3.426894 5.648163 6.477664 41 H 5.618507 5.708878 3.426470 5.373874 7.003761 42 H 4.965357 2.862823 3.707329 6.236387 5.560430 43 H 4.949912 5.357369 7.149924 5.830900 3.498429 44 H 6.419687 4.447501 4.797087 7.182646 6.979108 45 H 6.339443 6.858995 8.567869 6.881373 4.849455 46 H 4.541330 5.121016 6.101647 4.615291 3.704764 47 H 8.284757 8.705065 10.370767 8.626205 6.868523 48 H 7.023322 7.435403 8.466956 6.967763 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374219 0.000000 18 C 6.616025 6.749815 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761551 1.391879 8.094454 2.428196 0.000000 21 C 3.429724 4.095826 6.828490 4.139485 4.715400 22 C 6.643322 7.240930 1.373288 8.005498 8.520453 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875243 7.707173 1.467795 9.227316 9.083149 25 C 4.593744 4.088115 7.273512 5.190203 4.735622 26 C 9.101697 9.074449 2.508411 10.468752 10.447214 27 C 8.044985 7.455833 2.477827 9.343363 8.831464 28 C 10.286775 10.054019 3.777594 11.643892 11.437169 29 C 9.360573 8.614043 3.757830 10.638856 9.975592 30 C 10.406325 9.851857 4.267277 11.724806 11.227260 31 C 11.745575 11.060550 5.696125 13.047268 12.423223 32 H 2.754884 3.848760 4.315791 3.986368 4.821227 33 H 4.123029 4.469498 3.599314 5.447253 5.719866 34 H 2.911260 4.165837 4.695163 4.192884 5.161624 35 H 4.560452 3.809863 4.072292 5.582873 4.971206 36 H 3.376471 2.978582 5.339537 4.162207 3.832170 37 H 4.562154 4.610646 4.326324 5.529883 5.567498 38 H 3.982750 2.872303 4.854444 5.031116 4.184330 39 H 3.354378 1.084380 6.522294 3.870260 2.149937 40 H 2.154407 3.869730 8.646829 1.083833 3.414361 41 H 3.846042 2.167133 8.856198 3.403967 1.084588 42 H 3.335979 4.593892 7.095310 3.970972 5.093086 43 H 7.561442 8.276807 2.219177 8.915179 9.544864 44 H 5.474717 4.613425 7.991502 5.950026 5.147260 45 H 9.242329 9.483053 2.740984 10.614338 10.832010 46 H 7.264330 6.481479 2.664157 8.516895 7.845685 47 H 11.229209 11.091934 4.655977 12.595954 12.474306 48 H 9.686980 8.682656 4.627605 10.907027 10.007180 21 22 23 24 25 21 C 0.000000 22 C 6.845025 0.000000 23 C 4.711880 8.830621 0.000000 24 C 7.844022 2.536932 9.742248 0.000000 25 C 2.088776 7.646948 5.229349 7.989416 0.000000 26 C 8.942872 3.031957 11.056214 1.403336 9.161435 27 C 7.959600 3.767479 9.665125 1.403399 7.749021 28 C 9.986199 4.413396 12.144654 2.424900 9.992344 29 C 9.112891 4.950854 10.887351 2.425464 8.710082 30 C 10.065845 5.213672 12.071546 2.799734 9.789924 31 C 11.299314 6.618850 13.330884 4.228608 10.873297 32 H 4.795744 4.234698 4.850845 5.688860 5.923267 33 H 3.249444 3.771208 6.102927 4.611378 3.889072 34 H 2.646912 4.481983 5.145511 5.960049 4.132204 35 H 6.301964 4.868511 5.727054 4.860583 6.450385 36 H 5.962357 5.803520 4.328056 6.373979 6.413517 37 H 6.875237 4.699523 5.950568 5.373735 7.496197 38 H 3.673776 5.579374 5.080082 5.528077 3.133726 39 H 4.563262 7.204537 3.375758 7.307359 4.117121 40 H 4.626083 8.524119 2.163803 9.959943 5.920985 41 H 5.528890 9.387546 2.146254 9.745194 5.216008 42 H 1.080780 6.910113 4.801625 8.229452 3.148697 43 H 7.575065 1.081149 9.802909 2.946122 8.440432 44 H 3.133947 8.478230 5.777497 8.570722 1.081153 45 H 9.127111 2.741348 11.320249 2.164144 9.570441 46 H 7.298282 4.026473 8.742694 2.147549 6.978056 47 H 10.871467 5.079608 13.145594 3.409910 10.937029 48 H 9.411633 5.892243 11.021972 3.410703 8.778591 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811242 6.131957 8.076764 7.510302 8.385450 33 H 5.716856 4.881183 6.806510 6.119040 6.982104 34 H 7.005532 6.401306 8.222844 7.712999 8.537698 35 H 6.182639 4.658023 7.120295 5.838358 6.975626 36 H 7.659279 6.337885 8.712958 7.571454 8.677666 37 H 6.512126 5.578436 7.609186 6.822845 7.747770 38 H 6.868406 5.147596 7.712173 6.221551 7.433794 39 H 8.701828 6.876632 9.572254 7.940957 9.237190 40 H 11.144832 10.183111 12.369360 11.506589 12.538439 41 H 11.132188 9.361907 12.046641 10.424368 11.727793 42 H 9.263508 8.506339 10.389208 9.717935 10.598535 43 H 2.930089 4.310250 4.261864 5.311691 5.293935 44 H 9.745321 8.179838 10.467801 9.021988 10.139127 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150091 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295796 3.306842 0.000000 34 H 9.899877 2.580934 1.778832 0.000000 35 H 8.215280 3.061753 4.278845 4.722919 0.000000 36 H 9.952629 2.503039 4.740266 4.524237 1.775893 37 H 9.054259 2.485512 4.903850 4.855916 1.774415 38 H 8.597645 4.033056 2.560415 3.472969 3.480696 39 H 10.376848 4.299987 4.507260 4.624591 3.483927 40 H 13.887849 4.520675 6.126480 4.665782 6.465091 41 H 12.858140 5.798297 6.571791 6.165772 5.526650 42 H 11.880087 4.722931 3.644498 2.545669 6.708011 43 H 6.628313 5.173743 4.587990 5.247681 5.931137 44 H 11.127818 6.856599 4.778549 5.183768 7.046708 45 H 4.583595 6.844428 5.935897 7.032747 6.641478 46 H 4.599187 5.558214 4.377813 5.886602 3.815839 47 H 2.672599 8.958694 7.704849 9.070990 8.136032 48 H 2.673289 8.038516 6.602139 8.237549 6.064596 36 37 38 39 40 36 H 0.000000 37 H 1.774688 0.000000 38 H 3.977285 4.818357 0.000000 39 H 3.115725 4.659051 2.402307 0.000000 40 H 4.978530 6.192725 6.007485 4.954014 0.000000 41 H 4.495352 6.265494 4.738737 2.502601 4.302423 42 H 6.196406 7.013961 4.498289 5.230505 4.220449 43 H 6.849894 5.676924 6.556540 8.259585 9.368180 44 H 7.089115 8.242353 3.652966 4.475307 6.711763 45 H 7.968177 6.712072 7.407116 9.221825 11.202935 46 H 5.510525 4.979313 4.222166 5.847607 9.407392 47 H 9.698082 8.517416 8.749443 10.635279 13.285137 48 H 7.819000 7.243603 6.302780 7.904248 11.831339 41 42 43 44 45 41 H 0.000000 42 H 5.995968 0.000000 43 H 10.430396 7.574256 0.000000 44 H 5.422331 4.165623 9.274278 0.000000 45 H 11.588945 9.326874 2.285492 10.236655 0.000000 46 H 8.331786 7.908009 4.774918 7.380502 4.298010 47 H 13.104220 11.229852 4.720159 11.421559 2.460727 48 H 10.349788 10.106372 6.331259 8.969598 4.962935 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865566 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570423814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027456488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3396 3126. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000790 -0.000001318 -0.000001156 2 9 0.000000567 -0.000000847 0.000000608 3 9 -0.000000698 0.000000886 0.000001914 4 8 -0.000000307 0.000000729 0.000000249 5 7 0.000000227 -0.000000387 0.000001644 6 7 0.000000089 -0.000000123 -0.000000937 7 7 -0.000000256 -0.000000184 0.000001709 8 7 -0.000000068 -0.000000513 0.000002518 9 7 -0.000000601 0.000000682 -0.000002448 10 6 -0.000000081 -0.000000011 0.000000692 11 6 0.000000134 0.000000013 -0.000000532 12 6 0.000000501 -0.000000504 0.000000836 13 6 -0.000000189 0.000000351 0.000000738 14 6 -0.000000380 0.000000373 -0.000001003 15 6 0.000000323 -0.000000614 -0.000000855 16 6 0.000000231 -0.000000224 0.000001287 17 6 -0.000000677 0.000001008 0.000001013 18 6 0.000000333 -0.000000614 -0.000001375 19 6 -0.000000122 0.000000028 0.000001226 20 6 -0.000000881 0.000001157 0.000001513 21 6 0.000000989 -0.000000513 0.000002761 22 6 0.000000884 -0.000001397 -0.000001494 23 6 -0.000000047 0.000000808 0.000001593 24 6 0.000000143 -0.000000385 -0.000001670 25 6 0.000000309 0.000000707 0.000003535 26 6 0.000000488 -0.000000772 -0.000002147 27 6 -0.000000323 0.000000373 -0.000001384 28 6 0.000000160 -0.000000527 -0.000002311 29 6 -0.000000411 0.000000579 -0.000001532 30 6 -0.000000195 0.000000181 -0.000002081 31 6 -0.000000408 0.000000488 -0.000002286 32 1 0.000000307 -0.000000526 -0.000000461 33 1 0.000000400 -0.000000575 0.000000699 34 1 0.000000649 -0.000001090 0.000000797 35 1 -0.000000596 0.000000871 -0.000001049 36 1 -0.000000531 0.000000712 -0.000000766 37 1 -0.000000270 0.000000299 -0.000001678 38 1 -0.000000339 0.000000722 0.000001062 39 1 -0.000000850 0.000001336 0.000001019 40 1 0.000000342 -0.000000363 0.000001484 41 1 -0.000001076 0.000001746 0.000001696 42 1 0.000000726 -0.000001061 0.000002415 43 1 0.000001149 -0.000001752 -0.000001706 44 1 -0.000000312 0.000000617 0.000003282 45 1 0.000000737 -0.000001339 -0.000002258 46 1 -0.000000448 0.000000652 -0.000001065 47 1 0.000000422 -0.000000829 -0.000002653 48 1 -0.000000831 0.000001150 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003535 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000068 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= -8.00D-11 DEPred=-2.65D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-8.94136707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950781D-03 Quartic linear search produced a step of -0.10153. Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 -0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 -0.00000 -0.00000 -0.00000 2.55915 R4 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 -0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 -0.00000 -0.00000 0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 -0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 -0.00000 0.00000 2.50133 R13 2.50093 0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 -0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 -0.00000 -0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 -0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 0.00000 0.00000 0.00000 0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R22 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R25 2.63777 0.00000 -0.00000 0.00000 0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 -0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 -0.00000 0.00000 -0.00000 2.65204 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 -0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 -0.00000 0.00000 2.05084 R49 2.64987 -0.00000 -0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 -0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -0.00000 -0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 -0.00000 0.00000 0.00000 1.95608 A7 1.79060 -0.00000 -0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87899 -0.00000 0.00000 -0.00000 0.00000 1.87899 A10 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A11 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A12 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 -0.00000 0.00000 -0.00000 0.00000 1.90861 A14 1.91634 -0.00000 -0.00000 0.00000 0.00000 1.91634 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A22 1.90216 0.00000 -0.00000 -0.00000 -0.00000 1.90216 A23 1.88287 0.00000 -0.00000 0.00000 0.00000 1.88288 A24 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 -0.00000 -0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A29 2.03450 -0.00000 0.00000 -0.00000 0.00000 2.03450 A30 1.92176 -0.00000 -0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 0.00000 -0.00000 0.00000 0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 -0.00000 0.00000 0.00000 1.89419 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12132 0.00000 -0.00000 0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 A41 2.15555 -0.00000 -0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A46 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A47 2.20714 -0.00000 -0.00000 0.00000 0.00000 2.20714 A48 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 -0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 -0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 -0.00000 0.00000 2.10945 A59 2.25200 -0.00000 -0.00000 0.00000 -0.00000 2.25200 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 -0.00000 0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A66 2.00420 0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 -0.00000 -0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 -0.00000 0.00000 -0.00000 -0.00000 2.15662 A69 2.10802 0.00000 -0.00000 0.00000 0.00000 2.10802 A70 2.09928 -0.00000 -0.00000 0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10801 -0.00000 -0.00000 0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 0.00000 -0.00000 0.00000 0.00000 2.08962 A76 2.10199 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3.13930 D101 -3.13094 0.00000 0.00000 -0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 -0.00000 0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D109 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 -0.00000 0.00000 0.00000 3.12422 D112 -0.01093 -0.00000 -0.00000 0.00000 0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 -0.00000 0.00000 0.00000 3.13378 D120 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D123 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.747963D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756849 -1.645138 2.625599 2 9 0 -3.560384 -0.997024 1.758464 3 9 0 -6.956535 -0.901355 -1.468949 4 8 0 -0.770051 0.266344 -1.211778 5 7 0 -2.127422 1.985370 0.758452 6 7 0 1.553466 -1.072884 0.258502 7 7 0 -1.847162 2.694294 -0.356555 8 7 0 -3.715147 3.485887 0.629598 9 7 0 8.604807 0.948081 -1.738066 10 6 0 -1.495739 -0.219737 -0.106950 11 6 0 -0.874990 -1.587781 0.300825 12 6 0 -1.371152 0.792304 1.060047 13 6 0 -2.971508 -0.418693 -0.465823 14 6 0 -0.802826 -2.540050 -0.894130 15 6 0 0.486436 -1.413594 0.912335 16 6 0 -3.933701 -0.792075 0.472929 17 6 0 -3.419117 -0.217996 -1.772634 18 6 0 2.652044 -0.969276 1.079839 19 6 0 -5.274920 -0.960548 0.168007 20 6 0 -4.754758 -0.376487 -2.130783 21 6 0 -3.248288 2.459363 1.322257 22 6 0 2.407038 -1.242434 2.403197 23 6 0 -5.662747 -0.745290 -1.148044 24 6 0 3.938458 -0.572863 0.494676 25 6 0 -2.827864 3.582710 -0.387808 26 6 0 5.135988 -0.650092 1.222212 27 6 0 3.975511 -0.100897 -0.826462 28 6 0 6.337635 -0.258572 0.653773 29 6 0 5.172020 0.291808 -1.406257 30 6 0 6.360802 0.216225 -0.666402 31 6 0 7.597644 0.619459 -1.257424 32 1 0 -1.535685 -2.012694 1.063682 33 1 0 -0.318986 1.059886 1.182466 34 1 0 -1.749377 0.384425 1.996087 35 1 0 -0.130768 -2.138335 -1.653809 36 1 0 -1.793454 -2.675378 -1.336236 37 1 0 -0.427948 -3.516433 -0.576276 38 1 0 -0.979132 1.217332 -1.286365 39 1 0 -2.686995 0.064213 -2.521122 40 1 0 -5.989052 -1.246856 0.931379 41 1 0 -5.092926 -0.218759 -3.149163 42 1 0 -3.672776 2.036700 2.221842 43 1 0 3.089899 -1.218587 3.241059 44 1 0 -2.894441 4.325752 -1.170334 45 1 0 5.135240 -1.030702 2.238699 46 1 0 3.048590 -0.045194 -1.387256 47 1 0 7.260725 -0.322521 1.220871 48 1 0 5.194296 0.658911 -2.427395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450896 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550896 4.266661 6.300971 0.000000 5 N 4.998584 3.456600 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058430 4.811632 7 N 5.874077 4.586312 6.346006 2.790432 1.350688 8 N 7.092967 4.625448 5.844517 4.736001 2.188384 9 N 9.346486 12.806288 15.673168 9.414335 11.067488 10 C 3.817427 2.889066 5.669209 1.408383 2.451620 11 C 2.840909 3.112081 6.370908 2.395154 3.813846 12 C 3.594504 2.912425 6.360881 2.408141 1.444407 13 C 4.996169 2.372487 4.137592 2.423249 2.826809 14 C 3.952460 4.125689 6.394050 2.824504 4.996499 15 C 1.749860 4.155265 7.831394 2.985433 4.290559 16 C 5.230962 1.354241 3.594490 3.737268 3.325413 17 C 6.230560 3.618770 3.615596 2.750763 3.595789 18 C 2.537308 6.249445 9.941113 4.299884 5.628190 19 C 6.549095 2.338913 2.347543 4.868564 4.351299 20 C 7.389889 4.115561 2.358248 4.139528 4.563874 21 C 5.881050 3.497755 5.730301 4.168012 1.341226 22 C 1.713114 6.007165 10.138360 5.043644 5.803897 23 C 7.500754 3.595982 1.342097 4.996593 4.856929 24 C 3.976587 7.616411 11.075406 5.078023 6.588553 25 C 7.018631 5.110482 6.190446 3.988960 2.087109 26 C 4.704941 8.719795 12.390908 6.453330 7.740662 27 C 4.966003 8.017144 10.980125 4.775321 6.641554 28 C 6.079132 9.986813 13.477911 7.367158 8.758049 29 C 6.285011 9.377176 12.187265 5.945308 7.799741 30 C 6.760639 10.285032 13.388224 7.151854 8.786923 31 C 8.185521 11.670912 14.634949 8.375267 10.025286 32 H 2.798284 2.369328 6.085631 3.310276 4.053126 33 H 3.249185 3.881921 7.411716 2.562338 2.075271 34 H 3.285815 2.290112 6.385468 3.356103 2.058564 35 H 4.398231 4.970761 6.939408 2.527164 5.177892 36 H 4.823026 3.939046 5.460968 3.117143 5.120726 37 H 3.893263 4.648719 7.089284 3.851013 5.910968 38 H 5.148866 4.564780 6.344408 0.976553 2.467737 39 H 6.424226 4.494874 4.502040 2.330217 3.841819 40 H 6.966791 2.577772 2.610933 5.841307 5.038787 41 H 8.342799 5.199921 2.600402 4.761936 5.377904 42 H 5.774125 3.070966 5.747798 4.832154 2.128911 43 H 2.450278 6.817144 11.100255 6.077171 6.606748 44 H 7.961944 6.111732 6.626645 4.581870 3.128245 45 H 4.438191 8.708941 12.648099 6.961364 8.002130 46 H 4.890287 7.381062 10.042022 3.835344 5.959727 47 H 6.784024 10.855430 14.481045 8.411772 9.678713 48 H 7.108610 9.844184 12.288032 6.099612 8.094236 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976990 2.255768 0.000000 9 N 7.602104 10.686509 12.799514 0.000000 10 C 3.187330 2.945738 4.381772 10.297833 0.000000 11 C 2.482803 4.439981 5.823804 10.022685 1.556649 12 C 3.560167 2.418866 3.596525 10.362116 1.549720 13 C 4.629039 3.311612 4.122947 11.725942 1.531752 14 C 3.005536 5.364510 6.864056 10.068904 2.546297 15 C 1.296971 4.891882 6.460508 8.860591 2.528489 16 C 5.498531 4.146861 4.286404 12.850324 2.570504 17 C 5.439020 3.599687 4.424601 12.080384 2.544384 18 C 1.375573 5.977276 7.784107 6.859462 4.378857 19 C 6.829909 5.038110 4.734632 14.139405 3.860908 20 C 6.781398 4.586033 4.859879 13.430811 3.839489 21 C 6.055179 2.199263 1.323437 12.334723 3.505943 22 C 2.314529 6.419678 7.936234 7.769218 4.751675 23 C 7.359309 5.197680 4.985580 14.379802 4.327128 24 C 2.448262 6.698680 8.664256 5.391958 5.478792 25 C 6.425599 1.323645 1.353426 11.809760 4.038816 26 C 3.733892 7.902013 9.787753 4.832195 6.777292 27 C 2.826341 6.475911 8.609956 4.833400 5.519637 28 C 4.869047 8.759628 10.727534 3.509554 7.870321 29 C 4.210432 7.492845 9.660672 3.510671 6.812407 30 C 5.062384 8.579482 10.672163 2.592225 7.888491 31 C 6.457100 9.711893 11.821865 1.163351 9.204209 32 H 3.327824 4.926441 5.930672 10.929114 2.141651 33 H 2.984710 2.715732 4.210113 9.390212 2.164435 34 H 4.006461 3.298482 3.917985 11.021376 2.202751 35 H 2.762021 5.289912 7.049368 9.265167 2.817256 36 H 4.038943 5.458575 6.746747 11.018836 2.762237 37 H 3.254810 6.374604 7.828939 10.142598 3.496949 38 H 3.747767 1.949214 4.037701 9.598355 1.929526 39 H 5.196230 3.508275 4.763611 11.353377 2.707017 40 H 7.574471 5.860604 5.259331 14.997479 4.724718 41 H 7.517728 5.178756 5.468245 13.819573 4.711137 42 H 6.390448 3.226984 2.153410 12.946234 3.905671 43 H 3.358199 7.254519 8.675279 7.739531 5.764976 44 H 7.139378 2.102542 2.149113 11.998487 4.873255 45 H 4.092928 8.328558 10.065691 5.636322 7.080228 46 H 2.449502 5.703992 7.892045 5.655193 4.724465 47 H 5.836266 9.723325 11.632856 3.489454 8.857163 48 H 4.844461 7.616645 9.834387 3.491473 7.135338 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519901 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165199 3.069466 1.395166 3.837531 4.485196 17 C 3.556421 3.638537 1.395847 3.606755 4.887930 18 C 3.664612 4.392000 5.858033 4.277851 2.217055 19 C 4.446397 4.371227 2.449705 4.860306 5.826877 20 C 4.736302 4.795442 2.440053 4.672054 6.148682 21 C 4.801587 2.524179 3.399565 5.990557 5.395924 22 C 3.912919 4.496546 6.151307 4.781150 2.437350 23 C 5.072635 5.065338 2.795507 5.186952 6.519528 24 C 4.923101 5.511378 6.978106 5.317742 3.577391 25 C 5.569731 3.464774 4.004740 6.468796 6.134983 26 C 6.153054 6.667059 8.284594 6.581820 4.722000 27 C 5.197014 5.739645 6.963628 5.365310 4.113420 28 C 7.342570 7.790686 9.377594 7.654236 5.969712 29 C 6.558454 7.010438 8.228382 6.631778 5.498996 30 C 7.519751 7.943274 9.356033 7.678964 6.297372 31 C 8.893007 9.264979 10.649477 8.982337 7.707816 32 H 1.094997 2.809821 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615297 34 H 2.743732 1.088849 2.863495 4.219226 3.066962 35 H 2.162769 4.182368 3.526794 1.090940 2.737021 36 H 2.169428 4.236193 2.690364 1.093214 3.441813 37 H 2.165376 4.704508 4.009724 1.093110 2.733860 38 H 3.224698 2.416604 2.705444 3.781911 3.728800 39 H 3.738427 3.884113 2.130352 3.602691 4.903387 40 H 5.164054 5.049725 3.426894 5.648165 6.477662 41 H 5.618507 5.708879 3.426470 5.373874 7.003762 42 H 4.965357 2.862824 3.707327 6.236387 5.560430 43 H 4.949912 5.357376 7.149928 5.830897 3.498429 44 H 6.419685 4.447501 4.797085 7.182644 6.979107 45 H 6.339445 6.858987 8.567868 6.881379 4.849456 46 H 4.541329 5.121016 6.101648 4.615288 3.704763 47 H 8.284758 8.705055 10.370765 8.626211 6.868524 48 H 7.023321 7.435398 8.466955 6.967763 6.132945 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616025 6.749816 0.000000 19 C 1.385723 2.785943 7.979240 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429722 4.095825 6.828488 4.139483 4.715399 22 C 6.643322 7.240934 1.373288 8.005498 8.520456 23 C 2.370515 2.387892 8.611004 1.388790 1.387889 24 C 7.875241 7.707175 1.467795 9.227315 9.083150 25 C 4.593744 4.088115 7.273511 5.190203 4.735623 26 C 9.101695 9.074450 2.508411 10.468750 10.447215 27 C 8.044984 7.455835 2.477827 9.343363 8.831467 28 C 10.286772 10.054019 3.777594 11.643890 11.437170 29 C 9.360572 8.614045 3.757830 10.638856 9.975595 30 C 10.406322 9.851858 4.267278 11.724805 11.227262 31 C 11.745572 11.060551 5.696125 13.047267 12.423224 32 H 2.754883 3.848759 4.315791 3.986367 4.821226 33 H 4.123029 4.469498 3.599312 5.447253 5.719866 34 H 2.911260 4.165838 4.695160 4.192884 5.161624 35 H 4.560453 3.809864 4.072293 5.582875 4.971207 36 H 3.376473 2.978582 5.339537 4.162210 3.832170 37 H 4.562155 4.610646 4.326324 5.529885 5.567499 38 H 3.982752 2.872308 4.854443 5.031118 4.184335 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646828 1.083833 3.414361 41 H 3.846042 2.167133 8.856201 3.403967 1.084588 42 H 3.335977 4.593891 7.095309 3.970970 5.093084 43 H 7.561443 8.276811 2.219177 8.915180 9.544867 44 H 5.474716 4.613425 7.991501 5.950025 5.147260 45 H 9.242326 9.483054 2.740984 10.614335 10.832010 46 H 7.264331 6.481482 2.664157 8.516896 7.845688 47 H 11.229206 11.091935 4.655977 12.595951 12.474307 48 H 9.686979 8.682658 4.627605 10.907027 10.007182 21 22 23 24 25 21 C 0.000000 22 C 6.845030 0.000000 23 C 4.711878 8.830622 0.000000 24 C 7.844017 2.536932 9.742248 0.000000 25 C 2.088776 7.646954 5.229350 7.989411 0.000000 26 C 8.942863 3.031956 11.056213 1.403336 9.161425 27 C 7.959597 3.767480 9.665126 1.403399 7.749018 28 C 9.986188 4.413396 12.144653 2.424900 9.992332 29 C 9.112885 4.950854 10.887352 2.425464 8.710076 30 C 10.065836 5.213672 12.071546 2.799734 9.789914 31 C 11.299303 6.618850 13.330884 4.228608 10.873284 32 H 4.795744 4.234698 4.850844 5.688860 5.923267 33 H 3.249444 3.771215 6.102927 4.611373 3.889071 34 H 2.646913 4.481985 5.145511 5.960043 4.132205 35 H 6.301962 4.868510 5.727056 4.860585 6.450382 36 H 5.962356 5.803518 4.328058 6.373981 6.413516 37 H 6.875236 4.699519 5.950569 5.373737 7.496195 38 H 3.673774 5.579378 5.080085 5.528074 3.133724 39 H 4.563262 7.204541 3.375758 7.307361 4.117122 40 H 4.626081 8.524118 2.163803 9.959941 5.920985 41 H 5.528890 9.387548 2.146254 9.745196 5.216009 42 H 1.080780 6.910119 4.801623 8.229448 3.148697 43 H 7.575073 1.081149 9.802910 2.946122 8.440441 44 H 3.133947 8.478236 5.777497 8.570718 1.081153 45 H 9.127101 2.741346 11.320248 2.164144 9.570430 46 H 7.298283 4.026475 8.742696 2.147549 6.978058 47 H 10.871454 5.079607 13.145593 3.409910 10.937015 48 H 9.411628 5.892244 11.021973 3.410703 8.778585 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428874 32 H 6.811243 6.131956 8.076765 7.510302 8.385450 33 H 5.716847 4.881179 6.806500 6.119034 6.982095 34 H 7.005524 6.401301 8.222835 7.712993 8.537690 35 H 6.182643 4.658023 7.120300 5.838359 6.975629 36 H 7.659283 6.337885 8.712962 7.571455 8.677670 37 H 6.512132 5.578435 7.609192 6.822845 7.747774 38 H 6.868401 5.147594 7.712166 6.221546 7.433788 39 H 8.701830 6.876635 9.572256 7.940959 9.237192 40 H 11.144829 10.183110 12.369356 11.506587 12.538437 41 H 11.132190 9.361911 12.046644 10.424371 11.727796 42 H 9.263500 8.506336 10.389198 9.717930 10.598527 43 H 2.930087 4.310251 4.261862 5.311692 5.293935 44 H 9.745311 8.179835 10.467789 9.021982 10.139116 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784347 0.000000 33 H 8.295786 3.306843 0.000000 34 H 9.899868 2.580934 1.778833 0.000000 35 H 8.215284 3.061753 4.278843 4.722918 0.000000 36 H 9.952632 2.503039 4.740266 4.524237 1.775893 37 H 9.054264 2.485513 4.903850 4.855916 1.774415 38 H 8.597638 4.033056 2.560412 3.472968 3.480695 39 H 10.376850 4.299986 4.507261 4.624591 3.483927 40 H 13.887847 4.520673 6.126479 4.665782 6.465092 41 H 12.858143 5.798295 6.571792 6.165772 5.526651 42 H 11.880077 4.722932 3.644499 2.545671 6.708010 43 H 6.628313 5.173742 4.588000 5.247685 5.931135 44 H 11.127805 6.856598 4.778548 5.183768 7.046705 45 H 4.583595 6.844429 5.935888 7.032738 6.641484 46 H 4.599186 5.558212 4.377812 5.886601 3.815836 47 H 2.672599 8.958695 7.704838 9.070979 8.136039 48 H 2.673289 8.038515 6.602133 8.237544 6.064596 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818357 0.000000 39 H 3.115723 4.659050 2.402312 0.000000 40 H 4.978533 6.192727 6.007488 4.954014 0.000000 41 H 4.495352 6.265494 4.738742 2.502602 4.302423 42 H 6.196407 7.013961 4.498288 5.230504 4.220447 43 H 6.849892 5.676918 6.556545 8.259589 9.368179 44 H 7.089113 8.242351 3.652964 4.475307 6.711763 45 H 7.968182 6.712079 7.407110 9.221827 11.202932 46 H 5.510523 4.979308 4.222167 5.847610 9.407392 47 H 9.698087 8.517424 8.749435 10.635281 13.285134 48 H 7.819000 7.243602 6.302777 7.904251 11.831338 41 42 43 44 45 41 H 0.000000 42 H 5.995966 0.000000 43 H 10.430399 7.574264 0.000000 44 H 5.422331 4.165623 9.274288 0.000000 45 H 11.588947 9.326864 2.285486 10.236644 0.000000 46 H 8.331790 7.908010 4.774920 7.380504 4.298010 47 H 13.104222 11.229840 4.720157 11.421545 2.460727 48 H 10.349791 10.106367 6.331261 8.969592 4.962934 46 47 48 46 H 0.000000 47 H 4.961987 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865565 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571404051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0028436727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1401 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2809 2622. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000894 -0.000001438 -0.000001084 2 9 0.000000585 -0.000000840 0.000000731 3 9 -0.000000566 0.000000917 0.000001948 4 8 -0.000000507 0.000000570 0.000000358 5 7 0.000000002 -0.000000379 0.000001790 6 7 0.000000061 -0.000000195 -0.000001090 7 7 0.000000004 0.000000141 0.000001974 8 7 0.000000270 -0.000000368 0.000003152 9 7 -0.000000603 0.000000664 -0.000002443 10 6 -0.000000025 0.000000070 0.000000440 11 6 0.000000056 -0.000000100 -0.000000518 12 6 0.000000523 -0.000000491 0.000000901 13 6 -0.000000164 0.000000292 0.000000794 14 6 -0.000000340 0.000000426 -0.000001031 15 6 0.000000335 -0.000000546 -0.000000902 16 6 0.000000205 -0.000000162 0.000000930 17 6 -0.000000546 0.000001014 0.000001190 18 6 0.000000336 -0.000000682 -0.000001431 19 6 0.000000043 0.000000026 0.000001353 20 6 -0.000000707 0.000001210 0.000001449 21 6 0.000000679 -0.000000575 0.000002524 22 6 0.000000770 -0.000001250 -0.000001366 23 6 -0.000000377 0.000000701 0.000001645 24 6 0.000000216 -0.000000328 -0.000001624 25 6 -0.000000018 0.000000362 0.000002949 26 6 0.000000423 -0.000000859 -0.000002121 27 6 -0.000000322 0.000000418 -0.000001347 28 6 0.000000189 -0.000000511 -0.000002218 29 6 -0.000000489 0.000000583 -0.000001647 30 6 -0.000000249 0.000000171 -0.000002070 31 6 -0.000000281 0.000000527 -0.000002343 32 1 0.000000331 -0.000000508 -0.000000484 33 1 0.000000466 -0.000000648 0.000000749 34 1 0.000000648 -0.000001006 0.000000788 35 1 -0.000000624 0.000000841 -0.000001026 36 1 -0.000000501 0.000000726 -0.000000745 37 1 -0.000000270 0.000000290 -0.000001664 38 1 -0.000000408 0.000000692 0.000001013 39 1 -0.000000838 0.000001384 0.000000994 40 1 0.000000312 -0.000000363 0.000001445 41 1 -0.000001092 0.000001750 0.000001657 42 1 0.000000831 -0.000001063 0.000002279 43 1 0.000001100 -0.000001752 -0.000001690 44 1 -0.000000287 0.000000676 0.000003256 45 1 0.000000762 -0.000001314 -0.000002308 46 1 -0.000000470 0.000000618 -0.000001064 47 1 0.000000446 -0.000000820 -0.000002655 48 1 -0.000000804 0.000001125 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001111 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 0.000000032 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 Trust test= 0.00D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.66612060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950780D-03 Skip linear search -- no minimum in search direction. 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 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 -0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 -0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 0.00000 0.00000 0.00000 0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R23 2.05763 -0.00000 0.00000 0.00000 0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R32 2.59514 0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 -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 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.877249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645135 2.625603 2 9 0 -3.560383 -0.997026 1.758465 3 9 0 -6.956538 -0.901355 -1.468943 4 8 0 -0.770052 0.266331 -1.211785 5 7 0 -2.127418 1.985369 0.758439 6 7 0 1.553465 -1.072887 0.258504 7 7 0 -1.847158 2.694286 -0.356573 8 7 0 -3.715130 3.485900 0.629590 9 7 0 8.604802 0.948095 -1.738061 10 6 0 -1.495739 -0.219744 -0.106953 11 6 0 -0.874991 -1.587786 0.300829 12 6 0 -1.371151 0.792302 1.060039 13 6 0 -2.971508 -0.418699 -0.465824 14 6 0 -0.802828 -2.540062 -0.894121 15 6 0 0.486435 -1.413597 0.912338 16 6 0 -3.933701 -0.792078 0.472930 17 6 0 -3.419119 -0.218002 -1.772634 18 6 0 2.652042 -0.969275 1.079841 19 6 0 -5.274920 -0.960550 0.168011 20 6 0 -4.754761 -0.376492 -2.130782 21 6 0 -3.248275 2.459375 1.322250 22 6 0 2.407036 -1.242428 2.403199 23 6 0 -5.662749 -0.745292 -1.148040 24 6 0 3.938456 -0.572860 0.494677 25 6 0 -2.827851 3.582712 -0.387821 26 6 0 5.135990 -0.650125 1.222202 27 6 0 3.975502 -0.100857 -0.826447 28 6 0 6.337637 -0.258600 0.653763 29 6 0 5.172011 0.291851 -1.406241 30 6 0 6.360798 0.216234 -0.666398 31 6 0 7.597639 0.619471 -1.257420 32 1 0 -1.535686 -2.012694 1.063688 33 1 0 -0.318985 1.059882 1.182461 34 1 0 -1.749380 0.384428 1.996080 35 1 0 -0.130769 -2.138351 -1.653802 36 1 0 -1.793456 -2.675392 -1.336227 37 1 0 -0.427952 -3.516444 -0.576261 38 1 0 -0.979132 1.217319 -1.286375 39 1 0 -2.686997 0.064205 -2.521123 40 1 0 -5.989051 -1.246855 0.931384 41 1 0 -5.092930 -0.218764 -3.149160 42 1 0 -3.672761 2.036721 2.221839 43 1 0 3.089898 -1.218575 3.241062 44 1 0 -2.894427 4.325751 -1.170350 45 1 0 5.135247 -1.030767 2.238676 46 1 0 3.048577 -0.045129 -1.387232 47 1 0 7.260731 -0.322577 1.220851 48 1 0 5.194282 0.658982 -2.427370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550898 4.266661 6.300970 0.000000 5 N 4.998585 3.456606 6.051017 2.946067 0.000000 6 N 2.562269 5.329829 8.685254 3.058428 4.811627 7 N 5.874078 4.586317 6.346003 2.790431 1.350688 8 N 7.092966 4.625466 5.844534 4.736007 2.188384 9 N 9.346485 12.806284 15.673167 9.414332 11.067474 10 C 3.817427 2.889067 5.669209 1.408383 2.451621 11 C 2.840908 3.112078 6.370910 2.395154 3.813846 12 C 3.594505 2.912427 6.360878 2.408142 1.444407 13 C 4.996169 2.372488 4.137592 2.423248 2.826810 14 C 3.952460 4.125685 6.394054 2.824504 4.996500 15 C 1.749860 4.155262 7.831395 2.985434 4.290558 16 C 5.230961 1.354241 3.594490 3.737267 3.325415 17 C 6.230561 3.618770 3.615596 2.750761 3.595785 18 C 2.537307 6.249442 9.941113 4.299884 5.628184 19 C 6.549095 2.338913 2.347543 4.868563 4.351300 20 C 7.389890 4.115561 2.358248 4.139527 4.563870 21 C 5.881049 3.497771 5.730313 4.168016 1.341226 22 C 1.713114 6.007162 10.138360 5.043645 5.803894 23 C 7.500755 3.595982 1.342097 4.996591 4.856927 24 C 3.976587 7.616407 11.075405 5.078022 6.588545 25 C 7.018631 5.110494 6.190455 3.988964 2.087109 26 C 4.704941 8.719795 12.390909 6.453334 7.740672 27 C 4.966002 8.017134 10.980122 4.775311 6.641523 28 C 6.079131 9.986813 13.477912 7.367162 8.758054 29 C 6.285009 9.377167 12.187262 5.945299 7.799711 30 C 6.760638 10.285028 13.388223 7.151852 8.786911 31 C 8.185520 11.670908 14.634949 8.375264 10.025273 32 H 2.798283 2.369324 6.085633 3.310276 4.053127 33 H 3.249183 3.881921 7.411714 2.562342 2.075272 34 H 3.285818 2.290110 6.385461 3.356103 2.058563 35 H 4.398230 4.970758 6.939413 2.527164 5.177893 36 H 4.823026 3.939043 5.460973 3.117142 5.120727 37 H 3.893261 4.648714 7.089288 3.851014 5.910969 38 H 5.148867 4.564782 6.344407 0.976553 2.467737 39 H 6.424228 4.494874 4.502041 2.330214 3.841813 40 H 6.966790 2.577772 2.610933 5.841306 5.038790 41 H 8.342801 5.199921 2.600403 4.761934 5.377899 42 H 5.774125 3.070987 5.747813 4.832160 2.128911 43 H 2.450279 6.817141 11.100254 6.077171 6.606743 44 H 7.961944 6.111744 6.626654 4.581874 3.128245 45 H 4.438191 8.708945 12.648100 6.961372 8.002154 46 H 4.890285 7.381048 10.042018 3.835325 5.959677 47 H 6.784024 10.855433 14.481047 8.411778 9.678728 48 H 7.108608 9.844172 12.288029 6.099599 8.094193 6 7 8 9 10 6 N 0.000000 7 N 5.112156 0.000000 8 N 6.976985 2.255768 0.000000 9 N 7.602104 10.686494 12.799489 0.000000 10 C 3.187328 2.945738 4.381779 10.297829 0.000000 11 C 2.482803 4.439980 5.823810 10.022686 1.556649 12 C 3.560163 2.418867 3.596525 10.362107 1.549720 13 C 4.629038 3.311612 4.122960 11.725940 1.531752 14 C 3.005538 5.364510 6.864066 10.068911 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498529 4.146862 4.286422 12.850320 2.570504 17 C 5.439020 3.599682 4.424612 12.080383 2.544383 18 C 1.375573 5.977271 7.784098 6.859462 4.378855 19 C 6.829908 5.038111 4.734651 14.139403 3.860907 20 C 6.781398 4.586027 4.859892 13.430811 3.839489 21 C 6.055174 2.199263 1.323437 12.334703 3.505949 22 C 2.314530 6.419675 7.936227 7.769216 4.751674 23 C 7.359308 5.197677 4.985597 14.379801 4.327127 24 C 2.448262 6.698672 8.664243 5.391958 5.478789 25 C 6.425594 1.323645 1.353425 11.809738 4.038821 26 C 3.733890 7.902024 9.787759 4.832195 6.777295 27 C 2.826345 6.475876 8.609917 4.833400 5.519627 28 C 4.869045 8.759634 10.727534 3.509554 7.870323 29 C 4.210435 7.492812 9.660632 3.510671 6.812398 30 C 5.062384 8.579469 10.672142 2.592225 7.888488 31 C 6.457101 9.711878 11.821842 1.163351 9.204205 32 H 3.327824 4.926441 5.930679 10.929115 2.141651 33 H 2.984705 2.715735 4.210111 9.390202 2.164436 34 H 4.006460 3.298482 3.917984 11.021371 2.202750 35 H 2.762023 5.289912 7.049377 9.265174 2.817257 36 H 4.038944 5.458575 6.746761 11.018843 2.762237 37 H 3.254814 6.374603 7.828949 10.142609 3.496949 38 H 3.747764 1.949213 4.037705 9.598348 1.929525 39 H 5.196231 3.508265 4.763617 11.353377 2.707016 40 H 7.574469 5.860606 5.259351 14.997476 4.724718 41 H 7.517730 5.178748 5.468256 13.819574 4.711136 42 H 6.390444 3.226984 2.153410 12.946214 3.905679 43 H 3.358199 7.254514 8.675268 7.739527 5.764975 44 H 7.139373 2.102542 2.149113 11.998463 4.873260 45 H 4.092923 8.328584 10.065714 5.636323 7.080234 46 H 2.449509 5.703935 7.891987 5.655193 4.724449 47 H 5.836263 9.723342 11.632867 3.489455 8.857167 48 H 4.844464 7.616596 9.834332 3.491472 7.135326 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.519902 2.521096 0.000000 14 C 1.529686 3.904661 3.063787 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395165 3.837531 4.485195 17 C 3.556423 3.638534 1.395847 3.606761 4.887932 18 C 3.664611 4.391996 5.858031 4.277852 2.217055 19 C 4.446397 4.371226 2.449705 4.860307 5.826877 20 C 4.736304 4.795439 2.440053 4.672059 6.148683 21 C 4.801593 2.524179 3.399577 5.990566 5.395925 22 C 3.912919 4.496544 6.151306 4.781151 2.437350 23 C 5.072637 5.065335 2.795507 5.186955 6.519529 24 C 4.923101 5.511372 6.978104 5.317745 3.577391 25 C 5.569736 3.464775 4.004749 6.468803 6.134983 26 C 6.153051 6.667067 8.284595 6.581812 4.721998 27 C 5.197017 5.739622 6.963621 5.365327 4.113422 28 C 7.342568 7.790691 9.377595 7.654231 5.969710 29 C 6.558457 7.010418 8.228376 6.631794 5.498998 30 C 7.519752 7.943266 9.356031 7.678969 6.297372 31 C 8.893008 9.264971 10.649474 8.982343 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114426 33 H 2.845446 1.092538 3.455275 4.184004 2.615295 34 H 2.743731 1.088849 2.863491 4.219225 3.066963 35 H 2.162769 4.182369 3.526796 1.090940 2.737021 36 H 2.169428 4.236193 2.690366 1.093214 3.441813 37 H 2.165376 4.704508 4.009725 1.093110 2.733861 38 H 3.224698 2.416605 2.705443 3.781912 3.728799 39 H 3.738430 3.884109 2.130352 3.602698 4.903390 40 H 5.164053 5.049725 3.426894 5.648164 6.477661 41 H 5.618510 5.708875 3.426470 5.373881 7.003764 42 H 4.965365 2.862825 3.707340 6.236397 5.560432 43 H 4.949912 5.357373 7.149926 5.830898 3.498429 44 H 6.419690 4.447502 4.797094 7.182651 6.979107 45 H 6.339439 6.859007 8.567872 6.881360 4.849451 46 H 4.541335 5.120979 6.101637 4.615319 3.704767 47 H 8.284755 8.705068 10.370768 8.626200 6.868521 48 H 7.023326 7.435368 8.466946 6.967787 6.132948 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616022 6.749816 0.000000 19 C 1.385723 2.785943 7.979238 0.000000 20 C 2.761552 1.391879 8.094456 2.428196 0.000000 21 C 3.429738 4.095833 6.828480 4.139498 4.715408 22 C 6.643320 7.240934 1.373288 8.005497 8.520456 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875238 7.707174 1.467795 9.227313 9.083150 25 C 4.593755 4.088121 7.273503 5.190214 4.735629 26 C 9.101696 9.074451 2.508411 10.468751 10.447217 27 C 8.044977 7.455830 2.477827 9.343357 8.831464 28 C 10.286772 10.054021 3.777593 11.643890 11.437171 29 C 9.360565 8.614041 3.757830 10.638850 9.975592 30 C 10.406319 9.851858 4.267277 11.724803 11.227261 31 C 11.745569 11.060550 5.696124 13.047264 12.423224 32 H 2.754882 3.848762 4.315791 3.986367 4.821228 33 H 4.123028 4.469497 3.599307 5.447252 5.719865 34 H 2.911255 4.165832 4.695160 4.192879 5.161618 35 H 4.560453 3.809870 4.072294 5.582876 4.971213 36 H 3.376473 2.978589 5.339539 4.162211 3.832177 37 H 4.562154 4.610652 4.326327 5.529886 5.567505 38 H 3.982752 2.872305 4.854440 5.031118 4.184332 39 H 3.354378 1.084380 6.522297 3.870260 2.149937 40 H 2.154407 3.869730 8.646825 1.083833 3.414361 41 H 3.846042 2.167134 8.856202 3.403967 1.084588 42 H 3.335996 4.593901 7.095302 3.970989 5.093096 43 H 7.561441 8.276811 2.219177 8.915178 9.544867 44 H 5.474727 4.613430 7.991494 5.950037 5.147267 45 H 9.242329 9.483057 2.740983 10.614338 10.832012 46 H 7.264320 6.481474 2.664157 8.516888 7.845683 47 H 11.229209 11.091938 4.655976 12.595953 12.474310 48 H 9.686970 8.682652 4.627605 10.907019 10.007179 21 22 23 24 25 21 C 0.000000 22 C 6.845023 0.000000 23 C 4.711890 8.830622 0.000000 24 C 7.844006 2.536932 9.742247 0.000000 25 C 2.088776 7.646949 5.229359 7.989399 0.000000 26 C 8.942869 3.031958 11.056214 1.403336 9.161433 27 C 7.959562 3.767477 9.665122 1.403399 7.748980 28 C 9.986189 4.413396 12.144654 2.424900 9.992335 29 C 9.112850 4.950852 10.887348 2.425464 8.710037 30 C 10.065818 5.213670 12.071545 2.799734 9.789896 31 C 11.299283 6.618849 13.330883 4.228608 10.873263 32 H 4.795750 4.234697 4.850845 5.688859 5.923271 33 H 3.249441 3.771210 6.102926 4.611365 3.889071 34 H 2.646911 4.481987 5.145504 5.960041 4.132204 35 H 6.301969 4.868510 5.727059 4.860588 6.450389 36 H 5.962368 5.803519 4.328062 6.373983 6.413525 37 H 6.875244 4.699520 5.950573 5.373742 7.496202 38 H 3.673777 5.579377 5.080084 5.528070 3.133727 39 H 4.563265 7.204542 3.375758 7.307361 4.117123 40 H 4.626097 8.524116 2.163803 9.959939 5.920997 41 H 5.528896 9.387549 2.146254 9.745197 5.216014 42 H 1.080780 6.910112 4.801638 8.229436 3.148696 43 H 7.575063 1.081149 9.802910 2.946121 8.440433 44 H 3.133947 8.478230 5.777507 8.570706 1.081153 45 H 9.127122 2.741350 11.320250 2.164144 9.570455 46 H 7.298231 4.026471 8.742690 2.147550 6.977998 47 H 10.871465 5.079609 13.145595 3.409910 10.937029 48 H 9.411579 5.892240 11.021968 3.410703 8.778529 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811240 6.131959 8.076763 7.510305 8.385451 33 H 5.716857 4.881151 6.806506 6.119010 6.982086 34 H 7.005535 6.401284 8.222843 7.712977 8.537686 35 H 6.182635 4.658043 7.120295 5.838377 6.975635 36 H 7.659275 6.337900 8.712957 7.571470 8.677675 37 H 6.512120 5.578461 7.609185 6.822870 7.747782 38 H 6.868407 5.147573 7.712171 6.221528 7.433782 39 H 8.701832 6.876631 9.572258 7.940956 9.237192 40 H 11.144829 10.183104 12.369356 11.506581 12.538434 41 H 11.132192 9.361910 12.046646 10.424371 11.727797 42 H 9.263505 8.506304 10.389198 9.717897 10.598509 43 H 2.930090 4.310246 4.261863 5.311686 5.293932 44 H 9.745319 8.179795 10.467792 9.021940 10.139097 45 H 1.085408 3.406570 2.133995 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295777 3.306840 0.000000 34 H 9.899863 2.580933 1.778833 0.000000 35 H 8.215291 3.061753 4.278844 4.722918 0.000000 36 H 9.952639 2.503039 4.740266 4.524236 1.775893 37 H 9.054274 2.485513 4.903849 4.855915 1.774415 38 H 8.597631 4.033055 2.560416 3.472967 3.480696 39 H 10.376850 4.299989 4.507260 4.624586 3.483935 40 H 13.887844 4.520672 6.126478 4.665777 6.465092 41 H 12.858144 5.798298 6.571791 6.165765 5.526658 42 H 11.880057 4.722940 3.644494 2.545669 6.708019 43 H 6.628309 5.173742 4.587993 5.247686 5.931136 44 H 11.127782 6.856602 4.778548 5.183767 7.046712 45 H 4.583596 6.844423 5.935911 7.032760 6.641465 46 H 4.599186 5.558218 4.377767 5.886571 3.815872 47 H 2.672600 8.958691 7.704853 9.070994 8.136028 48 H 2.673289 8.038520 6.602098 8.237520 6.064623 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977286 4.818358 0.000000 39 H 3.115732 4.659058 2.402307 0.000000 40 H 4.978533 6.192726 6.007488 4.954014 0.000000 41 H 4.495361 6.265503 4.738739 2.502602 4.302423 42 H 6.196420 7.013971 4.498291 5.230510 4.220468 43 H 6.849893 5.676920 6.556544 8.259589 9.368177 44 H 7.089122 8.242358 3.652967 4.475309 6.711776 45 H 7.968165 6.712052 7.407125 9.221830 11.202934 46 H 5.510551 4.979352 4.222130 5.847604 9.407383 47 H 9.698077 8.517408 8.749446 10.635284 13.285135 48 H 7.819023 7.243638 6.302749 7.904246 11.831331 41 42 43 44 45 41 H 0.000000 42 H 5.995976 0.000000 43 H 10.430399 7.574254 0.000000 44 H 5.422336 4.165623 9.274279 0.000000 45 H 11.588949 9.326884 2.285498 10.236670 0.000000 46 H 8.331787 7.907963 4.774913 7.380442 4.298010 47 H 13.104225 11.229849 4.720160 11.421560 2.460728 48 H 10.349790 10.106322 6.331253 8.969532 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865561 0.0629284 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570613377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027646447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1334 231. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 A.U. after 3 cycles NFock= 3 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 0.000000898 -0.000001465 -0.000001039 2 9 0.000000618 -0.000000868 0.000000791 3 9 -0.000000391 0.000000922 0.000001993 4 8 -0.000000360 0.000000661 0.000000470 5 7 0.000000536 -0.000000437 0.000001708 6 7 0.000000112 -0.000000245 -0.000001090 7 7 0.000000029 0.000000462 0.000002205 8 7 0.000000476 -0.000000065 0.000003312 9 7 -0.000000576 0.000000695 -0.000002449 10 6 0.000000069 0.000000118 0.000000297 11 6 0.000000071 -0.000000247 -0.000000495 12 6 0.000000337 -0.000000514 0.000000979 13 6 -0.000000136 0.000000258 0.000000948 14 6 -0.000000355 0.000000516 -0.000001011 15 6 0.000000306 -0.000000393 -0.000000915 16 6 0.000000022 -0.000000182 0.000000957 17 6 -0.000000728 0.000000984 0.000000929 18 6 0.000000335 -0.000000634 -0.000001431 19 6 0.000000093 0.000000022 0.000001355 20 6 -0.000000715 0.000001214 0.000001517 21 6 0.000000257 -0.000000632 0.000002367 22 6 0.000000819 -0.000001281 -0.000001475 23 6 -0.000000529 0.000000717 0.000001524 24 6 0.000000171 -0.000000369 -0.000001608 25 6 -0.000000177 -0.000000036 0.000002597 26 6 0.000000355 -0.000000781 -0.000002067 27 6 -0.000000291 0.000000297 -0.000001397 28 6 0.000000272 -0.000000505 -0.000002262 29 6 -0.000000523 0.000000610 -0.000001657 30 6 -0.000000259 0.000000169 -0.000002031 31 6 -0.000000317 0.000000472 -0.000002321 32 1 0.000000296 -0.000000528 -0.000000498 33 1 0.000000438 -0.000000623 0.000000677 34 1 0.000000729 -0.000001033 0.000000870 35 1 -0.000000604 0.000000858 -0.000001052 36 1 -0.000000528 0.000000735 -0.000000749 37 1 -0.000000277 0.000000309 -0.000001645 38 1 -0.000000386 0.000000674 0.000001001 39 1 -0.000000870 0.000001345 0.000000984 40 1 0.000000291 -0.000000357 0.000001434 41 1 -0.000001077 0.000001745 0.000001691 42 1 0.000000829 -0.000001135 0.000002400 43 1 0.000001091 -0.000001782 -0.000001670 44 1 -0.000000286 0.000000663 0.000003297 45 1 0.000000766 -0.000001285 -0.000002303 46 1 -0.000000468 0.000000629 -0.000001045 47 1 0.000000438 -0.000000803 -0.000002657 48 1 -0.000000799 0.000001123 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001112 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 0.000000036 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= 2.64D-11 DEPred=-8.88D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.12652812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00000 0.00000 0.00000 0.00000 3.30676 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R4 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R5 2.66146 0.00000 0.00000 -0.00000 -0.00000 2.66146 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55243 0.00000 0.00000 0.00000 0.00000 2.55243 R8 2.72953 -0.00000 0.00000 -0.00000 -0.00000 2.72953 R9 2.53455 0.00000 0.00000 0.00000 0.00000 2.53455 R10 2.45092 0.00000 0.00000 -0.00000 -0.00000 2.45092 R11 2.59946 -0.00000 0.00000 0.00000 0.00000 2.59946 R12 2.50133 -0.00000 0.00000 -0.00000 -0.00000 2.50133 R13 2.50093 -0.00000 0.00000 -0.00000 -0.00000 2.50093 R14 2.55760 0.00000 0.00000 0.00000 0.00000 2.55760 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.94164 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2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R36 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R40 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R45 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R46 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R47 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R48 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 0.00000 0.00000 0.00000 0.00000 2.70018 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 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0.02390 -0.00000 0.00000 -0.00000 -0.00000 0.02389 D103 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D104 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D105 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 0.00000 0.00000 -0.00547 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D109 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12421 0.00000 0.00000 0.00000 0.00000 3.12421 D112 -0.01093 0.00000 0.00000 0.00000 0.00000 -0.01093 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D115 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D118 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D119 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D120 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D121 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D122 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D123 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D124 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 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=-5.705081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625601 2 9 0 -3.560385 -0.997031 1.758462 3 9 0 -6.956534 -0.901356 -1.468952 4 8 0 -0.770051 0.266343 -1.211777 5 7 0 -2.127422 1.985369 0.758451 6 7 0 1.553466 -1.072886 0.258502 7 7 0 -1.847162 2.694292 -0.356556 8 7 0 -3.715143 3.485891 0.629600 9 7 0 8.604807 0.948077 -1.738068 10 6 0 -1.495739 -0.219739 -0.106950 11 6 0 -0.874990 -1.587782 0.300826 12 6 0 -1.371154 0.792302 1.060048 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802826 -2.540052 -0.894128 15 6 0 0.486436 -1.413594 0.912336 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419117 -0.217995 -1.772635 18 6 0 2.652043 -0.969273 1.079839 19 6 0 -5.274919 -0.960553 0.168005 20 6 0 -4.754758 -0.376486 -2.130784 21 6 0 -3.248286 2.459365 1.322258 22 6 0 2.407036 -1.242424 2.403198 23 6 0 -5.662747 -0.745291 -1.148046 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827861 3.582711 -0.387807 26 6 0 5.135988 -0.650098 1.222210 27 6 0 3.975509 -0.100889 -0.826460 28 6 0 6.337636 -0.258578 0.653770 29 6 0 5.172019 0.291814 -1.406256 30 6 0 6.360802 0.216225 -0.666403 31 6 0 7.597644 0.619457 -1.257426 32 1 0 -1.535685 -2.012694 1.063683 33 1 0 -0.318988 1.059883 1.182470 34 1 0 -1.749382 0.384423 1.996087 35 1 0 -0.130767 -2.138338 -1.653807 36 1 0 -1.793454 -2.675381 -1.336235 37 1 0 -0.427949 -3.516435 -0.576273 38 1 0 -0.979132 1.217330 -1.286364 39 1 0 -2.686994 0.064216 -2.521122 40 1 0 -5.989052 -1.246862 0.931376 41 1 0 -5.092925 -0.218756 -3.149163 42 1 0 -3.672774 2.036704 2.221843 43 1 0 3.089897 -1.218572 3.241062 44 1 0 -2.894437 4.325753 -1.170333 45 1 0 5.135241 -1.030712 2.238695 46 1 0 3.048587 -0.045183 -1.387252 47 1 0 7.260726 -0.322532 1.220866 48 1 0 5.194293 0.658920 -2.427393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266661 6.300971 0.000000 5 N 4.998579 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058429 4.811633 7 N 5.874072 4.586317 6.346006 2.790432 1.350688 8 N 7.092961 4.625459 5.844526 4.736004 2.188384 9 N 9.346486 12.806290 15.673167 9.414335 11.067490 10 C 3.817424 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594499 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952462 4.125685 6.394050 2.824505 4.996499 15 C 1.749860 4.155264 7.831394 2.985432 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615595 2.750762 3.595787 18 C 2.537308 6.249445 9.941112 4.299882 5.628188 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358247 4.139528 4.563872 21 C 5.881045 3.497764 5.730306 4.168013 1.341226 22 C 1.713114 6.007164 10.138359 5.043641 5.803892 23 C 7.500754 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616411 11.075405 5.078021 6.588552 25 C 7.018625 5.110489 6.190450 3.988961 2.087109 26 C 4.704941 8.719795 12.390907 6.453329 7.740665 27 C 4.966003 8.017143 10.980124 4.775318 6.641550 28 C 6.079132 9.986814 13.477910 7.367158 8.758051 29 C 6.285011 9.377176 12.187263 5.945305 7.799739 30 C 6.760639 10.285033 13.388223 7.151853 8.786924 31 C 8.185521 11.670913 14.634949 8.375266 10.025288 32 H 2.798285 2.369325 6.085633 3.310276 4.053126 33 H 3.249177 3.881922 7.411715 2.562340 2.075271 34 H 3.285813 2.290112 6.385464 3.356103 2.058564 35 H 4.398232 4.970758 6.939409 2.527165 5.177893 36 H 4.823028 3.939042 5.460969 3.117143 5.120726 37 H 3.893266 4.648714 7.089284 3.851014 5.910969 38 H 5.148862 4.564781 6.344408 0.976553 2.467736 39 H 6.424225 4.494874 4.502040 2.330217 3.841816 40 H 6.966791 2.577773 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377901 42 H 5.774121 3.070977 5.747804 4.832156 2.128911 43 H 2.450278 6.817142 11.100254 6.077166 6.606740 44 H 7.961938 6.111739 6.626649 4.581871 3.128245 45 H 4.438191 8.708942 12.648099 6.961364 8.002134 46 H 4.890286 7.381060 10.042020 3.835340 5.959720 47 H 6.784024 10.855432 14.481045 8.411772 9.678717 48 H 7.108609 9.844183 12.288030 6.099610 8.094232 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686510 12.799512 0.000000 10 C 3.187330 2.945738 4.381775 10.297834 0.000000 11 C 2.482803 4.439981 5.823807 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362119 1.549720 13 C 4.629039 3.311613 4.122953 11.725942 1.531752 14 C 3.005536 5.364511 6.864061 10.068904 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146863 4.286414 12.850324 2.570504 17 C 5.439020 3.599685 4.424606 12.080383 2.544384 18 C 1.375573 5.977273 7.784103 6.859463 4.378855 19 C 6.829909 5.038112 4.734642 14.139405 3.860908 20 C 6.781398 4.586031 4.859885 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334724 3.505946 22 C 2.314529 6.419671 7.936226 7.769218 4.751672 23 C 7.359309 5.197680 4.985588 14.379802 4.327128 24 C 2.448262 6.698678 8.664253 5.391958 5.478791 25 C 6.425600 1.323645 1.353426 11.809759 4.038818 26 C 3.733892 7.902014 9.787753 4.832195 6.777292 27 C 2.826342 6.475905 8.609949 4.833400 5.519636 28 C 4.869046 8.759629 10.727534 3.509554 7.870322 29 C 4.210433 7.492841 9.660666 3.510672 6.812406 30 C 5.062384 8.579481 10.672160 2.592225 7.888491 31 C 6.457100 9.711893 11.821864 1.163351 9.204209 32 H 3.327824 4.926441 5.930675 10.929115 2.141651 33 H 2.984712 2.715734 4.210112 9.390216 2.164435 34 H 4.006465 3.298482 3.917985 11.021382 2.202751 35 H 2.762020 5.289913 7.049372 9.265166 2.817257 36 H 4.038942 5.458575 6.746752 11.018836 2.762237 37 H 3.254810 6.374604 7.828943 10.142599 3.496949 38 H 3.747767 1.949214 4.037703 9.598355 1.929525 39 H 5.196231 3.508270 4.763612 11.353376 2.707017 40 H 7.574471 5.860607 5.259343 14.997480 4.724718 41 H 7.517729 5.178753 5.468249 13.819572 4.711137 42 H 6.390450 3.226984 2.153410 12.946235 3.905674 43 H 3.358199 7.254509 8.675268 7.739531 5.764973 44 H 7.139378 2.102542 2.149113 11.998485 4.873257 45 H 4.092927 8.328562 10.065694 5.636323 7.080228 46 H 2.449504 5.703982 7.892035 5.655194 4.724463 47 H 5.836265 9.723328 11.632858 3.489454 8.857164 48 H 4.844462 7.616640 9.834380 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837529 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736303 4.795441 2.440053 4.672056 6.148682 21 C 4.801590 2.524179 3.399570 5.990561 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519529 24 C 4.923101 5.511378 6.978105 5.317742 3.577391 25 C 5.569733 3.464774 4.004743 6.468798 6.134982 26 C 6.153053 6.667062 8.284594 6.581818 4.722000 27 C 5.197015 5.739643 6.963627 5.365312 4.113421 28 C 7.342569 7.790689 9.377594 7.654234 5.969711 29 C 6.558454 7.010438 8.228381 6.631780 5.498997 30 C 7.519751 7.943276 9.356033 7.678963 6.297372 31 C 8.893007 9.264982 10.649477 8.982337 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863493 4.219226 3.066964 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164054 5.049726 3.426894 5.648163 6.477662 41 H 5.618509 5.708877 3.426470 5.373877 7.003763 42 H 4.965360 2.862824 3.707332 6.236391 5.560432 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797089 7.182646 6.979106 45 H 6.339443 6.858992 8.567868 6.881375 4.849455 46 H 4.541330 5.121012 6.101646 4.615293 3.704764 47 H 8.284758 8.705060 10.370765 8.626208 6.868523 48 H 7.023322 7.435397 8.466954 6.967766 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429730 4.095827 6.828486 4.139491 4.715402 22 C 6.643321 7.240932 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083149 25 C 4.593749 4.088116 7.273507 5.190209 4.735624 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044983 7.455833 2.477827 9.343362 8.831465 28 C 10.286772 10.054019 3.777594 11.643890 11.437169 29 C 9.360571 8.614043 3.757830 10.638855 9.975593 30 C 10.406322 9.851858 4.267278 11.724805 11.227261 31 C 11.745573 11.060551 5.696125 13.047267 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599311 5.447252 5.719866 34 H 2.911258 4.165835 4.695162 4.192882 5.161621 35 H 4.560452 3.809866 4.072293 5.582874 4.971209 36 H 3.376471 2.978585 5.339538 4.162208 3.832173 37 H 4.562153 4.610648 4.326325 5.529884 5.567501 38 H 3.982752 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335986 4.593894 7.095307 3.970978 5.093088 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474722 4.613426 7.991497 5.950031 5.147263 45 H 9.242327 9.483054 2.740984 10.614336 10.832010 46 H 7.264329 6.481479 2.664157 8.516894 7.845686 47 H 11.229207 11.091935 4.655977 12.595952 12.474307 48 H 9.686978 8.682656 4.627605 10.907025 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844016 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229354 7.989407 0.000000 26 C 8.942865 3.031957 11.056213 1.403336 9.161426 27 C 7.959592 3.767479 9.665125 1.403399 7.749011 28 C 9.986190 4.413396 12.144653 2.424900 9.992333 29 C 9.112881 4.950854 10.887350 2.425464 8.710070 30 C 10.065835 5.213672 12.071545 2.799734 9.789912 31 C 11.299302 6.618850 13.330884 4.228608 10.873282 32 H 4.795746 4.234698 4.850845 5.688860 5.923268 33 H 3.249443 3.771207 6.102927 4.611373 3.889071 34 H 2.646912 4.481985 5.145507 5.960046 4.132204 35 H 6.301965 4.868511 5.727056 4.860585 6.450385 36 H 5.962360 5.803520 4.328058 6.373981 6.413519 37 H 6.875239 4.699523 5.950569 5.373738 7.496197 38 H 3.673775 5.579373 5.080085 5.528072 3.133725 39 H 4.563262 7.204539 3.375758 7.307360 4.117120 40 H 4.626090 8.524117 2.163803 9.959941 5.920992 41 H 5.528891 9.387547 2.146254 9.745195 5.216009 42 H 1.080780 6.910113 4.801629 8.229446 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478228 5.777502 8.570714 1.081153 45 H 9.127104 2.741347 11.320248 2.164144 9.570433 46 H 7.298275 4.026474 8.742694 2.147549 6.978047 47 H 10.871457 5.079608 13.145593 3.409910 10.937017 48 H 9.411623 5.892243 11.021972 3.410703 8.778578 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716851 4.881178 6.806504 6.119035 6.982097 34 H 7.005530 6.401303 8.222841 7.712995 8.537695 35 H 6.182640 4.658025 7.120298 5.838360 6.975629 36 H 7.659281 6.337887 8.712960 7.571456 8.677669 37 H 6.512129 5.578439 7.609190 6.822849 7.747774 38 H 6.868400 5.147590 7.712166 6.221544 7.433787 39 H 8.701829 6.876633 9.572255 7.940958 9.237191 40 H 11.144830 10.183109 12.369357 11.506587 12.538437 41 H 11.132189 9.361909 12.046643 10.424370 11.727795 42 H 9.263502 8.506332 10.389200 9.717927 10.598526 43 H 2.930088 4.310250 4.261863 5.311690 5.293935 44 H 9.745311 8.179827 10.467789 9.021975 10.139113 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295790 3.306841 0.000000 34 H 9.899873 2.580933 1.778833 0.000000 35 H 8.215284 3.061753 4.278845 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524236 1.775893 37 H 9.054265 2.485513 4.903850 4.855916 1.774415 38 H 8.597638 4.033055 2.560414 3.472968 3.480696 39 H 10.376849 4.299988 4.507261 4.624589 3.483931 40 H 13.887847 4.520673 6.126479 4.665780 6.465091 41 H 12.858142 5.798297 6.571792 6.165769 5.526653 42 H 11.880077 4.722935 3.644497 2.545670 6.708014 43 H 6.628312 5.173743 4.587990 5.247683 5.931137 44 H 11.127802 6.856599 4.778549 5.183768 7.046707 45 H 4.583595 6.844428 5.935892 7.032745 6.641479 46 H 4.599187 5.558214 4.377808 5.886600 3.815841 47 H 2.672600 8.958694 7.704843 9.070987 8.136035 48 H 2.673289 8.038516 6.602133 8.237545 6.064599 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115728 4.659054 2.402310 0.000000 40 H 4.978530 6.192724 6.007488 4.954014 0.000000 41 H 4.495356 6.265498 4.738741 2.502602 4.302423 42 H 6.196411 7.013965 4.498289 5.230505 4.220457 43 H 6.849894 5.676923 6.556539 8.259587 9.368178 44 H 7.089116 8.242353 3.652964 4.475305 6.711771 45 H 7.968179 6.712074 7.407111 9.221827 11.202933 46 H 5.510527 4.979315 4.222160 5.847608 9.407390 47 H 9.698084 8.517420 8.749436 10.635280 13.285135 48 H 7.819002 7.243607 6.302773 7.904249 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574255 0.000000 44 H 5.422332 4.165623 9.274276 0.000000 45 H 11.588946 9.326868 2.285490 10.236646 0.000000 46 H 8.331787 7.908003 4.774918 7.380492 4.298010 47 H 13.104222 11.229843 4.720158 11.421547 2.460728 48 H 10.349789 10.106363 6.331259 8.969583 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0570631468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0027664277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-131051.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1352 251. Error on total polarization charges = 0.00888 SCF Done: E(RAPFD) = -1794.25935851 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 0.000000853 -0.000001344 -0.000001178 2 9 0.000000558 -0.000000827 0.000000676 3 9 -0.000000668 0.000000905 0.000001922 4 8 -0.000000501 0.000000613 0.000000358 5 7 0.000000096 -0.000000269 0.000001883 6 7 0.000000055 -0.000000143 -0.000001033 7 7 -0.000000105 -0.000000035 0.000001925 8 7 0.000000171 -0.000000447 0.000002967 9 7 -0.000000535 0.000000698 -0.000002477 10 6 -0.000000104 0.000000007 0.000000553 11 6 0.000000103 -0.000000090 -0.000000488 12 6 0.000000441 -0.000000505 0.000000869 13 6 -0.000000198 0.000000321 0.000000701 14 6 -0.000000373 0.000000424 -0.000001012 15 6 0.000000226 -0.000000605 -0.000000833 16 6 0.000000313 -0.000000150 0.000000963 17 6 -0.000000472 0.000001007 0.000001294 18 6 0.000000413 -0.000000640 -0.000001348 19 6 0.000000003 0.000000023 0.000001359 20 6 -0.000000761 0.000001199 0.000001433 21 6 0.000000801 -0.000000637 0.000002487 22 6 0.000000834 -0.000001346 -0.000001455 23 6 -0.000000273 0.000000721 0.000001646 24 6 0.000000158 -0.000000360 -0.000001679 25 6 0.000000074 0.000000534 0.000003125 26 6 0.000000447 -0.000000770 -0.000002119 27 6 -0.000000280 0.000000342 -0.000001378 28 6 0.000000221 -0.000000516 -0.000002303 29 6 -0.000000458 0.000000598 -0.000001579 30 6 -0.000000195 0.000000187 -0.000002078 31 6 -0.000000486 0.000000451 -0.000002243 32 1 0.000000381 -0.000000527 -0.000000511 33 1 0.000000423 -0.000000606 0.000000706 34 1 0.000000690 -0.000001013 0.000000772 35 1 -0.000000608 0.000000852 -0.000001049 36 1 -0.000000499 0.000000720 -0.000000749 37 1 -0.000000268 0.000000287 -0.000001676 38 1 -0.000000377 0.000000700 0.000000992 39 1 -0.000000853 0.000001363 0.000000999 40 1 0.000000312 -0.000000363 0.000001457 41 1 -0.000001098 0.000001749 0.000001649 42 1 0.000000821 -0.000001030 0.000002311 43 1 0.000001122 -0.000001766 -0.000001697 44 1 -0.000000294 0.000000662 0.000003261 45 1 0.000000752 -0.000001327 -0.000002282 46 1 -0.000000461 0.000000649 -0.000001057 47 1 0.000000419 -0.000000829 -0.000002664 48 1 -0.000000817 0.000001135 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000038 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= -3.46D-11 DEPred=-5.71D-12 R= 6.06D+00 Trust test= 6.06D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00305 0.00373 0.00417 0.00594 Eigenvalues --- 0.00735 0.01023 0.01310 0.01502 0.01548 Eigenvalues --- 0.01820 0.01913 0.01966 0.02051 0.02062 Eigenvalues --- 0.02122 0.02131 0.02165 0.02168 0.02178 Eigenvalues --- 0.02188 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02244 0.02257 0.02273 0.02375 0.02442 Eigenvalues --- 0.02499 0.02513 0.02797 0.04028 0.04592 Eigenvalues --- 0.04899 0.05157 0.05273 0.05624 0.05663 Eigenvalues --- 0.05690 0.05933 0.06539 0.06646 0.07005 Eigenvalues --- 0.07795 0.07994 0.08431 0.09187 0.12658 Eigenvalues --- 0.14314 0.15185 0.15591 0.15967 0.15998 Eigenvalues --- 0.16000 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16062 0.16083 0.16257 0.16477 0.17268 Eigenvalues --- 0.17513 0.20043 0.20900 0.21922 0.22105 Eigenvalues --- 0.22662 0.22776 0.23204 0.23881 0.24070 Eigenvalues --- 0.24536 0.24718 0.24951 0.24993 0.25129 Eigenvalues --- 0.25247 0.25663 0.25877 0.26686 0.27455 Eigenvalues --- 0.28576 0.28881 0.29772 0.31603 0.32294 Eigenvalues --- 0.32783 0.33911 0.34237 0.34438 0.34451 Eigenvalues --- 0.34477 0.34596 0.34852 0.35258 0.35340 Eigenvalues --- 0.35362 0.35391 0.35467 0.35524 0.35557 Eigenvalues --- 0.35872 0.35942 0.36059 0.36102 0.36625 Eigenvalues --- 0.37406 0.41332 0.42010 0.42336 0.42819 Eigenvalues --- 0.43644 0.44860 0.45181 0.45487 0.46055 Eigenvalues --- 0.46526 0.46717 0.47149 0.47487 0.47658 Eigenvalues --- 0.49036 0.49478 0.49788 0.50603 0.52645 Eigenvalues --- 0.52990 0.53810 0.55260 0.57354 0.61052 Eigenvalues --- 0.63491 0.67491 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.59764782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21950782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 -0.00000 0.00000 -0.00000 -0.00000 3.30676 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R4 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R5 2.66146 0.00000 0.00000 0.00000 0.00000 2.66146 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55243 -0.00000 0.00000 -0.00000 -0.00000 2.55243 R8 2.72953 -0.00000 0.00000 0.00000 0.00000 2.72953 R9 2.53455 -0.00000 0.00000 -0.00000 -0.00000 2.53455 R10 2.45092 0.00000 0.00000 0.00000 0.00000 2.45092 R11 2.59946 0.00000 0.00000 -0.00000 -0.00000 2.59946 R12 2.50133 0.00000 0.00000 0.00000 0.00000 2.50133 R13 2.50093 -0.00000 0.00000 0.00000 0.00000 2.50093 R14 2.55760 -0.00000 0.00000 -0.00000 -0.00000 2.55760 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.94164 0.00000 0.00000 -0.00000 -0.00000 2.94164 R17 2.92855 -0.00000 0.00000 -0.00000 -0.00000 2.92855 R18 2.89459 -0.00000 0.00000 -0.00000 -0.00000 2.89459 R19 2.89069 0.00000 0.00000 0.00000 0.00000 2.89069 R20 2.83948 -0.00000 0.00000 -0.00000 -0.00000 2.83948 R21 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 R22 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R23 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05763 R24 2.63648 -0.00000 0.00000 -0.00000 -0.00000 2.63648 R25 2.63777 -0.00000 0.00000 -0.00000 -0.00000 2.63777 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06587 -0.00000 0.00000 0.00000 0.00000 2.06587 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R30 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R31 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R32 2.59514 -0.00000 0.00000 -0.00000 -0.00000 2.59514 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77373 R34 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R35 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 R36 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R45 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R46 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R47 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R48 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R49 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64987 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70018 -0.00000 0.00000 -0.00000 -0.00000 2.70018 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86053 A3 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A4 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A5 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A6 1.95608 0.00000 0.00000 -0.00000 -0.00000 1.95608 A7 1.79060 -0.00000 0.00000 -0.00000 -0.00000 1.79060 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A10 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A11 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A14 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 A15 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A16 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A17 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A18 1.92553 -0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A20 1.88404 -0.00000 0.00000 -0.00000 -0.00000 1.88404 A21 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A22 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90216 A23 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A24 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A27 2.14310 0.00000 0.00000 -0.00000 -0.00000 2.14310 A28 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A29 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A30 1.92176 -0.00000 0.00000 -0.00000 -0.00000 1.92176 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A33 1.89885 -0.00000 0.00000 -0.00000 -0.00000 1.89885 A34 1.89666 -0.00000 0.00000 0.00000 0.00000 1.89666 A35 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A38 2.17817 0.00000 0.00000 0.00000 0.00000 2.17817 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 A41 2.15555 0.00000 0.00000 -0.00000 -0.00000 2.15555 A42 2.13205 0.00000 0.00000 0.00000 0.00000 2.13205 A43 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 A44 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A45 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A46 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A47 2.20714 -0.00000 0.00000 -0.00000 -0.00000 2.20713 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 A52 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A53 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A54 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92720 A55 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A56 2.21482 -0.00000 0.00000 -0.00000 -0.00000 2.21482 A57 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A58 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A59 2.25200 -0.00000 0.00000 -0.00000 -0.00000 2.25200 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12510 -0.00000 0.00000 -0.00000 -0.00000 2.12510 A64 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A65 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A66 2.00420 -0.00000 0.00000 0.00000 0.00000 2.00420 A67 2.12234 0.00000 0.00000 -0.00000 -0.00000 2.12234 A68 2.15662 0.00000 0.00000 0.00000 0.00000 2.15662 A69 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A70 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A75 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A78 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A79 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A80 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A81 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A82 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A83 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D1 0.00520 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D2 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D3 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D4 3.12568 0.00000 0.00000 -0.00000 -0.00000 3.12568 D5 -2.84975 0.00000 0.00000 0.00000 0.00000 -2.84975 D6 -0.76544 0.00000 0.00000 0.00000 0.00000 -0.76544 D7 1.34565 0.00000 0.00000 0.00000 0.00000 1.34565 D8 3.00494 0.00000 0.00000 0.00001 0.00001 3.00495 D9 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D10 -1.01380 0.00000 0.00000 0.00000 0.00000 -1.01380 D11 1.06478 0.00000 0.00000 0.00000 0.00000 1.06478 D12 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D13 1.94246 0.00000 0.00000 0.00001 0.00001 1.94247 D14 -2.26215 0.00000 0.00000 0.00001 0.00001 -2.26214 D15 -0.19339 0.00000 0.00000 0.00001 0.00001 -0.19338 D16 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12798 -0.00000 0.00000 -0.00000 -0.00000 3.12798 D18 -2.99234 0.00000 0.00000 -0.00001 -0.00001 -2.99234 D19 0.15689 -0.00000 0.00000 -0.00001 -0.00001 0.15688 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D22 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D23 -3.12716 -0.00000 0.00000 0.00000 0.00000 -3.12716 D24 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D25 3.13185 0.00000 0.00000 0.00000 0.00000 3.13185 D26 0.01820 -0.00000 0.00000 -0.00000 -0.00000 0.01820 D27 -3.13142 -0.00000 0.00000 -0.00000 -0.00000 -3.13143 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00969 D29 3.13932 -0.00000 0.00000 -0.00000 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1.20887 D48 -3.05210 -0.00000 0.00000 -0.00000 -0.00000 -3.05210 D49 0.07976 -0.00000 0.00000 -0.00000 -0.00000 0.07975 D50 1.16110 0.00000 0.00000 -0.00000 -0.00000 1.16110 D51 -1.99023 0.00000 0.00000 -0.00000 -0.00000 -1.99023 D52 -0.95029 -0.00000 0.00000 -0.00000 -0.00000 -0.95029 D53 2.18157 -0.00000 0.00000 -0.00000 -0.00000 2.18157 D54 1.11608 0.00000 0.00000 0.00000 0.00000 1.11608 D55 -0.98203 0.00000 0.00000 0.00000 0.00000 -0.98203 D56 -3.07522 0.00000 0.00000 0.00000 0.00000 -3.07522 D57 -1.05167 -0.00000 0.00000 -0.00000 -0.00000 -1.05167 D58 3.13340 -0.00000 0.00000 -0.00000 -0.00000 3.13340 D59 1.04022 -0.00000 0.00000 -0.00000 -0.00000 1.04022 D60 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D61 1.06396 0.00000 0.00000 0.00000 0.00000 1.06397 D62 -1.02922 0.00000 0.00000 0.00000 0.00000 -1.02922 D63 1.88206 0.00000 0.00000 0.00001 0.00001 1.88207 D64 -1.24614 0.00000 0.00000 0.00001 0.00001 -1.24613 D65 -2.23632 0.00000 0.00000 0.00001 0.00001 -2.23631 D66 0.91866 0.00000 0.00000 0.00001 0.00001 0.91867 D67 -0.15212 0.00000 0.00000 0.00001 0.00001 -0.15211 D68 3.00286 0.00000 0.00000 0.00001 0.00001 3.00287 D69 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D70 3.12762 -0.00000 0.00000 -0.00000 -0.00000 3.12762 D71 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D74 0.01843 0.00000 0.00000 0.00000 0.00000 0.01843 D75 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D76 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D77 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D81 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D82 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D83 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D84 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D85 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D86 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D87 3.12984 -0.00000 0.00000 -0.00000 -0.00000 3.12984 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -2.96349 0.00000 0.00000 0.00003 0.00003 -2.96346 D90 0.18044 0.00000 0.00000 0.00003 0.00003 0.18048 D91 0.19364 0.00000 0.00000 0.00004 0.00004 0.19367 D92 -2.94561 0.00000 0.00000 0.00004 0.00004 -2.94558 D93 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D95 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D96 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D97 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13930 0.00000 0.00000 0.00000 0.00000 3.13931 D101 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D102 0.02389 0.00000 0.00000 0.00000 0.00000 0.02390 D103 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D104 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D105 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D106 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D109 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D112 -0.01093 -0.00000 0.00000 -0.00000 -0.00000 -0.01093 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D115 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D118 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D119 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D120 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D121 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D122 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D124 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 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=-9.920568D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7499 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7131 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3542 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3421 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4084 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3507 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4444 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3412 -DE/DX = 0.0 ! ! R10 R(6,15) 1.297 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3756 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3236 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3234 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3534 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5566 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5497 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5026 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -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) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3857 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3919 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3733 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3888 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3879 -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) 1.4033 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4034 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0854 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0848 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4032 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0853 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4022 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0854 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4289 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4639 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.6005 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8188 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5685 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9184 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0752 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5938 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5717 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6584 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9002 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9447 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1574 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3551 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.798 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1787 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.4716 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4347 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3246 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.3368 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9477 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8819 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9858 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8808 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7685 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.012 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2656 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7908 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6386 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5684 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1088 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5013 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1866 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.796 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6705 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5292 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6535 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5429 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7997 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2821 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2126 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.5037 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1572 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8483 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9933 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.703 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8322 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4595 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3847 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9885 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6266 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4146 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6172 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9682 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4207 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.678 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8997 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1034 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8628 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0299 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5395 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4897 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9709 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.759 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.2923 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9485 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8323 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.601 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5653 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7807 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2798 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9352 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7801 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7747 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4448 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7264 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4351 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8375 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7189 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4636 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8174 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0438 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9307 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0254 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9768 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.972 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2978 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.0146 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.259 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0881 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.2786 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.8562 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.1001 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1707 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7969 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0864 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.0076 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5387 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.2952 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.6108 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.0797 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2172 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.22 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.4485 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9887 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2456 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.0407 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0391 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1729 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1428 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4417 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0427 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4175 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.555 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8697 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.2318 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.3189 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.2127 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.8504 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2996 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.1688 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3948 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.0545 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.5861 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 71.0274 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.1998 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.0805 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.1179 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.6549 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.2258 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.6291 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.8563 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.263 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.8726 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.5695 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.5261 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.0319 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4474 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9946 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9467 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2662 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.197 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.2564 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.5308 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.6 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8265 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9607 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9701 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.8348 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3981 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.1309 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.6362 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.7152 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.0519 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.3291 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1996 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7923 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2637 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3314 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.0561 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1442 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4684 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.712 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1446 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1743 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6823 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0537 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9673 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6581 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3629 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1851 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0934 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3267 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0482 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.7936 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.3406 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0965 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.7693 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9674 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0424 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1118 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.898 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8582 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1517 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1212 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8689 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3896 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3692 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4767 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7645 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4854 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3133 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3842 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.817 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2472 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8777 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0041 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6264 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0639 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.811 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8593 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0156 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0807 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9193 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.552 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2865 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1718 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9898 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9525 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756848 -1.645130 2.625601 2 9 0 -3.560385 -0.997031 1.758462 3 9 0 -6.956534 -0.901356 -1.468952 4 8 0 -0.770051 0.266343 -1.211777 5 7 0 -2.127422 1.985369 0.758451 6 7 0 1.553466 -1.072886 0.258502 7 7 0 -1.847162 2.694292 -0.356556 8 7 0 -3.715143 3.485891 0.629600 9 7 0 8.604807 0.948077 -1.738068 10 6 0 -1.495739 -0.219739 -0.106950 11 6 0 -0.874990 -1.587782 0.300826 12 6 0 -1.371154 0.792302 1.060048 13 6 0 -2.971507 -0.418695 -0.465824 14 6 0 -0.802826 -2.540052 -0.894128 15 6 0 0.486436 -1.413594 0.912336 16 6 0 -3.933701 -0.792079 0.472928 17 6 0 -3.419117 -0.217995 -1.772635 18 6 0 2.652043 -0.969273 1.079839 19 6 0 -5.274919 -0.960553 0.168005 20 6 0 -4.754758 -0.376486 -2.130784 21 6 0 -3.248286 2.459365 1.322258 22 6 0 2.407036 -1.242424 2.403198 23 6 0 -5.662747 -0.745291 -1.148046 24 6 0 3.938458 -0.572861 0.494676 25 6 0 -2.827861 3.582711 -0.387807 26 6 0 5.135988 -0.650098 1.222210 27 6 0 3.975509 -0.100889 -0.826460 28 6 0 6.337636 -0.258578 0.653770 29 6 0 5.172019 0.291814 -1.406256 30 6 0 6.360802 0.216225 -0.666403 31 6 0 7.597644 0.619457 -1.257426 32 1 0 -1.535685 -2.012694 1.063683 33 1 0 -0.318988 1.059883 1.182470 34 1 0 -1.749382 0.384423 1.996087 35 1 0 -0.130767 -2.138338 -1.653807 36 1 0 -1.793454 -2.675381 -1.336235 37 1 0 -0.427949 -3.516435 -0.576273 38 1 0 -0.979132 1.217330 -1.286364 39 1 0 -2.686994 0.064216 -2.521122 40 1 0 -5.989052 -1.246862 0.931376 41 1 0 -5.092925 -0.218756 -3.149163 42 1 0 -3.672774 2.036704 2.221843 43 1 0 3.089897 -1.218572 3.241062 44 1 0 -2.894437 4.325753 -1.170333 45 1 0 5.135241 -1.030712 2.238695 46 1 0 3.048587 -0.045183 -1.387252 47 1 0 7.260726 -0.322532 1.220866 48 1 0 5.194293 0.658920 -2.427393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450894 0.000000 3 F 8.764407 4.686063 0.000000 4 O 4.550893 4.266661 6.300971 0.000000 5 N 4.998579 3.456604 6.051019 2.946067 0.000000 6 N 2.562269 5.329832 8.685254 3.058429 4.811633 7 N 5.874072 4.586317 6.346006 2.790432 1.350688 8 N 7.092961 4.625459 5.844526 4.736004 2.188384 9 N 9.346486 12.806290 15.673167 9.414335 11.067490 10 C 3.817424 2.889067 5.669209 1.408383 2.451620 11 C 2.840909 3.112079 6.370909 2.395154 3.813846 12 C 3.594499 2.912426 6.360880 2.408142 1.444407 13 C 4.996167 2.372488 4.137592 2.423249 2.826810 14 C 3.952462 4.125685 6.394050 2.824505 4.996499 15 C 1.749860 4.155264 7.831394 2.985432 4.290558 16 C 5.230961 1.354241 3.594490 3.737268 3.325415 17 C 6.230560 3.618770 3.615595 2.750762 3.595787 18 C 2.537308 6.249445 9.941112 4.299882 5.628188 19 C 6.549095 2.338913 2.347543 4.868564 4.351301 20 C 7.389889 4.115561 2.358247 4.139528 4.563872 21 C 5.881045 3.497764 5.730306 4.168013 1.341226 22 C 1.713114 6.007164 10.138359 5.043641 5.803892 23 C 7.500754 3.595982 1.342097 4.996593 4.856928 24 C 3.976587 7.616411 11.075405 5.078021 6.588552 25 C 7.018625 5.110489 6.190450 3.988961 2.087109 26 C 4.704941 8.719795 12.390907 6.453329 7.740665 27 C 4.966003 8.017143 10.980124 4.775318 6.641550 28 C 6.079132 9.986814 13.477910 7.367158 8.758051 29 C 6.285011 9.377176 12.187263 5.945305 7.799739 30 C 6.760639 10.285033 13.388223 7.151853 8.786924 31 C 8.185521 11.670913 14.634949 8.375266 10.025288 32 H 2.798285 2.369325 6.085633 3.310276 4.053126 33 H 3.249177 3.881922 7.411715 2.562340 2.075271 34 H 3.285813 2.290112 6.385464 3.356103 2.058564 35 H 4.398232 4.970758 6.939409 2.527165 5.177893 36 H 4.823028 3.939042 5.460969 3.117143 5.120726 37 H 3.893266 4.648714 7.089284 3.851014 5.910969 38 H 5.148862 4.564781 6.344408 0.976553 2.467736 39 H 6.424225 4.494874 4.502040 2.330217 3.841816 40 H 6.966791 2.577773 2.610933 5.841307 5.038790 41 H 8.342799 5.199921 2.600402 4.761935 5.377901 42 H 5.774121 3.070977 5.747804 4.832156 2.128911 43 H 2.450278 6.817142 11.100254 6.077166 6.606740 44 H 7.961938 6.111739 6.626649 4.581871 3.128245 45 H 4.438191 8.708942 12.648099 6.961364 8.002134 46 H 4.890286 7.381060 10.042020 3.835340 5.959720 47 H 6.784024 10.855432 14.481045 8.411772 9.678717 48 H 7.108609 9.844183 12.288030 6.099610 8.094232 6 7 8 9 10 6 N 0.000000 7 N 5.112162 0.000000 8 N 6.976991 2.255768 0.000000 9 N 7.602104 10.686510 12.799512 0.000000 10 C 3.187330 2.945738 4.381775 10.297834 0.000000 11 C 2.482803 4.439981 5.823807 10.022685 1.556649 12 C 3.560169 2.418867 3.596525 10.362119 1.549720 13 C 4.629039 3.311613 4.122953 11.725942 1.531752 14 C 3.005536 5.364511 6.864061 10.068904 2.546298 15 C 1.296971 4.891881 6.460508 8.860591 2.528489 16 C 5.498531 4.146863 4.286414 12.850324 2.570504 17 C 5.439020 3.599685 4.424606 12.080383 2.544384 18 C 1.375573 5.977273 7.784103 6.859463 4.378855 19 C 6.829909 5.038112 4.734642 14.139405 3.860908 20 C 6.781398 4.586031 4.859885 13.430810 3.839489 21 C 6.055180 2.199263 1.323437 12.334724 3.505946 22 C 2.314529 6.419671 7.936226 7.769218 4.751672 23 C 7.359309 5.197680 4.985588 14.379802 4.327128 24 C 2.448262 6.698678 8.664253 5.391958 5.478791 25 C 6.425600 1.323645 1.353426 11.809759 4.038818 26 C 3.733892 7.902014 9.787753 4.832195 6.777292 27 C 2.826342 6.475905 8.609949 4.833400 5.519636 28 C 4.869046 8.759629 10.727534 3.509554 7.870322 29 C 4.210433 7.492841 9.660666 3.510672 6.812406 30 C 5.062384 8.579481 10.672160 2.592225 7.888491 31 C 6.457100 9.711893 11.821864 1.163351 9.204209 32 H 3.327824 4.926441 5.930675 10.929115 2.141651 33 H 2.984712 2.715734 4.210112 9.390216 2.164435 34 H 4.006465 3.298482 3.917985 11.021382 2.202751 35 H 2.762020 5.289913 7.049372 9.265166 2.817257 36 H 4.038942 5.458575 6.746752 11.018836 2.762237 37 H 3.254810 6.374604 7.828943 10.142599 3.496949 38 H 3.747767 1.949214 4.037703 9.598355 1.929525 39 H 5.196231 3.508270 4.763612 11.353376 2.707017 40 H 7.574471 5.860607 5.259343 14.997480 4.724718 41 H 7.517729 5.178753 5.468249 13.819572 4.711137 42 H 6.390450 3.226984 2.153410 12.946235 3.905674 43 H 3.358199 7.254509 8.675268 7.739531 5.764973 44 H 7.139378 2.102542 2.149113 11.998485 4.873257 45 H 4.092927 8.328562 10.065694 5.636323 7.080228 46 H 2.449504 5.703982 7.892035 5.655194 4.724463 47 H 5.836265 9.723328 11.632858 3.489454 8.857164 48 H 4.844462 7.616640 9.834380 3.491473 7.135337 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519902 2.521097 0.000000 14 C 1.529686 3.904661 3.063785 0.000000 15 C 1.502587 2.887635 3.853119 2.488858 0.000000 16 C 3.165198 3.069466 1.395166 3.837529 4.485195 17 C 3.556422 3.638535 1.395847 3.606758 4.887931 18 C 3.664612 4.391999 5.858032 4.277851 2.217055 19 C 4.446396 4.371227 2.449705 4.860305 5.826877 20 C 4.736303 4.795441 2.440053 4.672056 6.148682 21 C 4.801590 2.524179 3.399570 5.990561 5.395925 22 C 3.912919 4.496541 6.151305 4.781152 2.437350 23 C 5.072636 5.065337 2.795507 5.186952 6.519529 24 C 4.923101 5.511378 6.978105 5.317742 3.577391 25 C 5.569733 3.464774 4.004743 6.468798 6.134982 26 C 6.153053 6.667062 8.284594 6.581818 4.722000 27 C 5.197015 5.739643 6.963627 5.365312 4.113421 28 C 7.342569 7.790689 9.377594 7.654234 5.969711 29 C 6.558454 7.010438 8.228381 6.631780 5.498997 30 C 7.519751 7.943276 9.356033 7.678963 6.297372 31 C 8.893007 9.264982 10.649477 8.982337 7.707817 32 H 1.094997 2.809820 2.634732 2.155971 2.114427 33 H 2.845447 1.092538 3.455275 4.184004 2.615296 34 H 2.743732 1.088849 2.863493 4.219226 3.066964 35 H 2.162769 4.182369 3.526794 1.090940 2.737021 36 H 2.169427 4.236193 2.690363 1.093214 3.441813 37 H 2.165375 4.704508 4.009724 1.093110 2.733861 38 H 3.224698 2.416605 2.705444 3.781912 3.728798 39 H 3.738429 3.884111 2.130352 3.602695 4.903388 40 H 5.164054 5.049726 3.426894 5.648163 6.477662 41 H 5.618509 5.708877 3.426470 5.373877 7.003763 42 H 4.965360 2.862824 3.707332 6.236391 5.560432 43 H 4.949912 5.357370 7.149925 5.830900 3.498429 44 H 6.419687 4.447501 4.797089 7.182646 6.979106 45 H 6.339443 6.858992 8.567868 6.881375 4.849455 46 H 4.541330 5.121012 6.101646 4.615293 3.704764 47 H 8.284758 8.705060 10.370765 8.626208 6.868523 48 H 7.023322 7.435397 8.466954 6.967766 6.132946 16 17 18 19 20 16 C 0.000000 17 C 2.374220 0.000000 18 C 6.616024 6.749816 0.000000 19 C 1.385723 2.785943 7.979239 0.000000 20 C 2.761552 1.391879 8.094455 2.428196 0.000000 21 C 3.429730 4.095827 6.828486 4.139491 4.715402 22 C 6.643321 7.240932 1.373288 8.005497 8.520455 23 C 2.370515 2.387892 8.611003 1.388790 1.387889 24 C 7.875241 7.707174 1.467795 9.227315 9.083149 25 C 4.593749 4.088116 7.273507 5.190209 4.735624 26 C 9.101695 9.074449 2.508411 10.468750 10.447215 27 C 8.044983 7.455833 2.477827 9.343362 8.831465 28 C 10.286772 10.054019 3.777594 11.643890 11.437169 29 C 9.360571 8.614043 3.757830 10.638855 9.975593 30 C 10.406322 9.851858 4.267278 11.724805 11.227261 31 C 11.745573 11.060551 5.696125 13.047267 12.423224 32 H 2.754883 3.848761 4.315791 3.986367 4.821227 33 H 4.123029 4.469498 3.599311 5.447252 5.719866 34 H 2.911258 4.165835 4.695162 4.192882 5.161621 35 H 4.560452 3.809866 4.072293 5.582874 4.971209 36 H 3.376471 2.978585 5.339538 4.162208 3.832173 37 H 4.562153 4.610648 4.326325 5.529884 5.567501 38 H 3.982752 2.872306 4.854440 5.031119 4.184334 39 H 3.354378 1.084380 6.522296 3.870260 2.149937 40 H 2.154407 3.869730 8.646827 1.083833 3.414361 41 H 3.846042 2.167133 8.856200 3.403967 1.084588 42 H 3.335986 4.593894 7.095307 3.970978 5.093088 43 H 7.561441 8.276809 2.219177 8.915178 9.544865 44 H 5.474722 4.613426 7.991497 5.950031 5.147263 45 H 9.242327 9.483054 2.740984 10.614336 10.832010 46 H 7.264329 6.481479 2.664157 8.516894 7.845686 47 H 11.229207 11.091935 4.655977 12.595952 12.474307 48 H 9.686978 8.682656 4.627605 10.907025 10.007181 21 22 23 24 25 21 C 0.000000 22 C 6.845024 0.000000 23 C 4.711883 8.830621 0.000000 24 C 7.844016 2.536932 9.742248 0.000000 25 C 2.088776 7.646947 5.229354 7.989407 0.000000 26 C 8.942865 3.031957 11.056213 1.403336 9.161426 27 C 7.959592 3.767479 9.665125 1.403399 7.749011 28 C 9.986190 4.413396 12.144653 2.424900 9.992333 29 C 9.112881 4.950854 10.887350 2.425464 8.710070 30 C 10.065835 5.213672 12.071545 2.799734 9.789912 31 C 11.299302 6.618850 13.330884 4.228608 10.873282 32 H 4.795746 4.234698 4.850845 5.688860 5.923268 33 H 3.249443 3.771207 6.102927 4.611373 3.889071 34 H 2.646912 4.481985 5.145507 5.960046 4.132204 35 H 6.301965 4.868511 5.727056 4.860585 6.450385 36 H 5.962360 5.803520 4.328058 6.373981 6.413519 37 H 6.875239 4.699523 5.950569 5.373738 7.496197 38 H 3.673775 5.579373 5.080085 5.528072 3.133725 39 H 4.563262 7.204539 3.375758 7.307360 4.117120 40 H 4.626090 8.524117 2.163803 9.959941 5.920992 41 H 5.528891 9.387547 2.146254 9.745195 5.216009 42 H 1.080780 6.910113 4.801629 8.229446 3.148697 43 H 7.575064 1.081149 9.802909 2.946122 8.440430 44 H 3.133947 8.478228 5.777502 8.570714 1.081153 45 H 9.127104 2.741347 11.320248 2.164144 9.570433 46 H 7.298275 4.026474 8.742694 2.147549 6.978047 47 H 10.871457 5.079608 13.145593 3.409910 10.937017 48 H 9.411623 5.892243 11.021972 3.410703 8.778578 26 27 28 29 30 26 C 0.000000 27 C 2.417724 0.000000 28 C 1.385773 2.792058 0.000000 29 C 2.792369 1.386367 2.430082 0.000000 30 C 2.411958 2.411597 1.403150 1.402248 0.000000 31 C 3.717541 3.718130 2.451782 2.452174 1.428875 32 H 6.811242 6.131957 8.076765 7.510302 8.385450 33 H 5.716851 4.881178 6.806504 6.119035 6.982097 34 H 7.005530 6.401303 8.222841 7.712995 8.537695 35 H 6.182640 4.658025 7.120298 5.838360 6.975629 36 H 7.659281 6.337887 8.712960 7.571456 8.677669 37 H 6.512129 5.578439 7.609190 6.822849 7.747774 38 H 6.868400 5.147590 7.712166 6.221544 7.433787 39 H 8.701829 6.876633 9.572255 7.940958 9.237191 40 H 11.144830 10.183109 12.369357 11.506587 12.538437 41 H 11.132189 9.361909 12.046643 10.424370 11.727795 42 H 9.263502 8.506332 10.389200 9.717927 10.598526 43 H 2.930088 4.310250 4.261863 5.311690 5.293935 44 H 9.745311 8.179827 10.467789 9.021975 10.139113 45 H 1.085408 3.406570 2.133994 3.877640 3.390641 46 H 3.395948 1.084793 3.876745 2.150090 3.399812 47 H 2.149840 3.877283 1.085258 3.412021 2.159145 48 H 3.877696 2.150752 3.412125 1.085350 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.784348 0.000000 33 H 8.295790 3.306841 0.000000 34 H 9.899873 2.580933 1.778833 0.000000 35 H 8.215284 3.061753 4.278845 4.722919 0.000000 36 H 9.952632 2.503039 4.740266 4.524236 1.775893 37 H 9.054265 2.485513 4.903850 4.855916 1.774415 38 H 8.597638 4.033055 2.560414 3.472968 3.480696 39 H 10.376849 4.299988 4.507261 4.624589 3.483931 40 H 13.887847 4.520673 6.126479 4.665780 6.465091 41 H 12.858142 5.798297 6.571792 6.165769 5.526653 42 H 11.880077 4.722935 3.644497 2.545670 6.708014 43 H 6.628312 5.173743 4.587990 5.247683 5.931137 44 H 11.127802 6.856599 4.778549 5.183768 7.046707 45 H 4.583595 6.844428 5.935892 7.032745 6.641479 46 H 4.599187 5.558214 4.377808 5.886600 3.815841 47 H 2.672600 8.958694 7.704843 9.070987 8.136035 48 H 2.673289 8.038516 6.602133 8.237545 6.064599 36 37 38 39 40 36 H 0.000000 37 H 1.774689 0.000000 38 H 3.977287 4.818358 0.000000 39 H 3.115728 4.659054 2.402310 0.000000 40 H 4.978530 6.192724 6.007488 4.954014 0.000000 41 H 4.495356 6.265498 4.738741 2.502602 4.302423 42 H 6.196411 7.013965 4.498289 5.230505 4.220457 43 H 6.849894 5.676923 6.556539 8.259587 9.368178 44 H 7.089116 8.242353 3.652964 4.475305 6.711771 45 H 7.968179 6.712074 7.407111 9.221827 11.202933 46 H 5.510527 4.979315 4.222160 5.847608 9.407390 47 H 9.698084 8.517420 8.749436 10.635280 13.285135 48 H 7.819002 7.243607 6.302773 7.904249 11.831337 41 42 43 44 45 41 H 0.000000 42 H 5.995969 0.000000 43 H 10.430397 7.574255 0.000000 44 H 5.422332 4.165623 9.274276 0.000000 45 H 11.588946 9.326868 2.285490 10.236646 0.000000 46 H 8.331787 7.908003 4.774918 7.380492 4.298010 47 H 13.104222 11.229843 4.720158 11.421547 2.460728 48 H 10.349789 10.106363 6.331259 8.969583 4.962935 46 47 48 46 H 0.000000 47 H 4.961988 0.000000 48 H 2.486304 4.306180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865563 0.0629283 0.0602579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01227 -24.77805 -24.76610 -19.19600 -14.47554 Alpha occ. eigenvalues -- -14.41186 -14.38107 -14.37641 -14.37401 -10.31691 Alpha occ. eigenvalues -- -10.31295 -10.30112 -10.29122 -10.28848 -10.27065 Alpha occ. eigenvalues -- -10.26922 -10.26470 -10.26388 -10.26175 -10.25650 Alpha occ. eigenvalues -- -10.24981 -10.24452 -10.24269 -10.24147 -10.23878 Alpha occ. eigenvalues -- -10.23543 -10.23515 -10.23431 -10.23064 -10.22858 Alpha occ. eigenvalues -- -10.20370 -8.02872 -5.97513 -5.97151 -5.96885 Alpha occ. eigenvalues -- -1.26264 -1.25421 -1.12204 -1.05958 -1.00118 Alpha occ. eigenvalues -- -0.93962 -0.93150 -0.90034 -0.89859 -0.87703 Alpha occ. eigenvalues -- -0.84684 -0.82945 -0.81816 -0.79136 -0.78432 Alpha occ. eigenvalues -- -0.78372 -0.76447 -0.74718 -0.69094 -0.67455 Alpha occ. eigenvalues -- -0.65725 -0.65612 -0.65438 -0.64254 -0.62335 Alpha occ. eigenvalues -- -0.61629 -0.60466 -0.58260 -0.57430 -0.56264 Alpha occ. eigenvalues -- -0.55732 -0.55299 -0.53518 -0.53237 -0.51369 Alpha occ. eigenvalues -- -0.51002 -0.49940 -0.49233 -0.48834 -0.48136 Alpha occ. eigenvalues -- -0.47857 -0.47022 -0.46360 -0.46022 -0.45451 Alpha occ. eigenvalues -- -0.45002 -0.44767 -0.44580 -0.44316 -0.43673 Alpha occ. eigenvalues -- -0.42660 -0.41663 -0.41354 -0.40422 -0.40232 Alpha occ. eigenvalues -- -0.38852 -0.38588 -0.38233 -0.37707 -0.37517 Alpha occ. eigenvalues -- -0.37299 -0.37150 -0.36907 -0.36375 -0.35841 Alpha occ. eigenvalues -- -0.34512 -0.33851 -0.31589 -0.30970 -0.30431 Alpha occ. eigenvalues -- -0.30140 -0.29401 -0.28761 -0.28333 -0.28149 Alpha occ. eigenvalues -- -0.27407 -0.26024 -0.23932 Alpha virt. eigenvalues -- -0.06602 -0.03199 -0.01822 -0.01612 -0.00781 Alpha virt. eigenvalues -- -0.00382 0.01240 0.03347 0.03648 0.04255 Alpha virt. eigenvalues -- 0.08089 0.08759 0.10087 0.10677 0.10819 Alpha virt. eigenvalues -- 0.12377 0.12803 0.13111 0.13774 0.14466 Alpha virt. eigenvalues -- 0.14800 0.15268 0.15479 0.15699 0.16734 Alpha virt. eigenvalues -- 0.17247 0.17449 0.17557 0.18112 0.18394 Alpha virt. eigenvalues -- 0.18880 0.19849 0.20262 0.20832 0.21201 Alpha virt. eigenvalues -- 0.21718 0.22107 0.22498 0.23569 0.24400 Alpha virt. eigenvalues -- 0.25094 0.25290 0.26010 0.26945 0.27471 Alpha virt. eigenvalues -- 0.29010 0.30102 0.30316 0.30642 0.32269 Alpha virt. eigenvalues -- 0.33016 0.33593 0.34265 0.35397 0.36720 Alpha virt. eigenvalues -- 0.37791 0.38129 0.38918 0.39920 0.40609 Alpha virt. eigenvalues -- 0.43534 0.43688 0.44170 0.45260 0.48264 Alpha virt. eigenvalues -- 0.48771 0.49967 0.50402 0.50970 0.51826 Alpha virt. eigenvalues -- 0.51909 0.52111 0.52490 0.53427 0.54139 Alpha virt. eigenvalues -- 0.54180 0.54545 0.54860 0.55371 0.56295 Alpha virt. eigenvalues -- 0.56628 0.57572 0.57756 0.58385 0.58480 Alpha virt. eigenvalues -- 0.58563 0.59225 0.59529 0.59932 0.60408 Alpha virt. eigenvalues -- 0.61211 0.61365 0.62083 0.62243 0.63322 Alpha virt. eigenvalues -- 0.63832 0.64571 0.65240 0.65736 0.65860 Alpha virt. eigenvalues -- 0.66105 0.66402 0.66572 0.67200 0.67946 Alpha virt. eigenvalues -- 0.68863 0.70131 0.71280 0.72070 0.72804 Alpha virt. eigenvalues -- 0.73008 0.73949 0.74771 0.74997 0.76245 Alpha virt. eigenvalues -- 0.76923 0.77350 0.78386 0.78692 0.79040 Alpha virt. eigenvalues -- 0.79244 0.79781 0.80090 0.80883 0.81323 Alpha virt. eigenvalues -- 0.82052 0.82574 0.82815 0.83125 0.83739 Alpha virt. eigenvalues -- 0.84172 0.84504 0.84886 0.85885 0.86360 Alpha virt. eigenvalues -- 0.87010 0.87349 0.88234 0.88437 0.88658 Alpha virt. eigenvalues -- 0.88894 0.89683 0.90465 0.90546 0.91413 Alpha virt. eigenvalues -- 0.92162 0.93488 0.93760 0.94985 0.95655 Alpha virt. eigenvalues -- 0.95802 0.96861 0.98131 0.98296 0.98929 Alpha virt. eigenvalues -- 0.99926 1.00110 1.00761 1.01993 1.02619 Alpha virt. eigenvalues -- 1.04153 1.04696 1.05414 1.07337 1.09103 Alpha virt. eigenvalues -- 1.09773 1.11756 1.12676 1.13229 1.14045 Alpha virt. eigenvalues -- 1.15300 1.16017 1.16742 1.17106 1.17922 Alpha virt. eigenvalues -- 1.19105 1.19645 1.21174 1.21856 1.22204 Alpha virt. eigenvalues -- 1.23161 1.23475 1.24337 1.25369 1.27098 Alpha virt. eigenvalues -- 1.27988 1.28659 1.29513 1.30990 1.31500 Alpha virt. eigenvalues -- 1.32129 1.32622 1.34357 1.35054 1.36015 Alpha virt. eigenvalues -- 1.36684 1.37000 1.37261 1.37794 1.38128 Alpha virt. eigenvalues -- 1.38390 1.39080 1.39555 1.40076 1.41648 Alpha virt. eigenvalues -- 1.42928 1.43252 1.43420 1.44694 1.45398 Alpha virt. eigenvalues -- 1.46086 1.47610 1.48549 1.49260 1.50206 Alpha virt. eigenvalues -- 1.51540 1.52182 1.52260 1.53446 1.54487 Alpha virt. eigenvalues -- 1.57550 1.59248 1.61077 1.62415 1.62967 Alpha virt. eigenvalues -- 1.64454 1.65943 1.67561 1.68658 1.70442 Alpha virt. eigenvalues -- 1.72047 1.73137 1.74951 1.74967 1.75217 Alpha virt. eigenvalues -- 1.76342 1.76924 1.77362 1.78479 1.79673 Alpha virt. eigenvalues -- 1.80230 1.80585 1.80918 1.81464 1.81808 Alpha virt. eigenvalues -- 1.82346 1.82951 1.84879 1.85660 1.86040 Alpha virt. eigenvalues -- 1.87304 1.88319 1.89115 1.90005 1.91318 Alpha virt. eigenvalues -- 1.91551 1.92323 1.92711 1.93184 1.93222 Alpha virt. eigenvalues -- 1.93596 1.93985 1.95338 1.95806 1.96575 Alpha virt. eigenvalues -- 1.96752 1.97837 1.98003 1.98819 2.00236 Alpha virt. eigenvalues -- 2.00814 2.01147 2.02801 2.03918 2.05106 Alpha virt. eigenvalues -- 2.05239 2.06189 2.06489 2.06761 2.08286 Alpha virt. eigenvalues -- 2.08803 2.09680 2.10633 2.11182 2.12046 Alpha virt. eigenvalues -- 2.12347 2.12917 2.14824 2.15358 2.16021 Alpha virt. eigenvalues -- 2.18042 2.18816 2.20670 2.21874 2.22770 Alpha virt. eigenvalues -- 2.23910 2.24475 2.24833 2.25685 2.26077 Alpha virt. eigenvalues -- 2.27117 2.27497 2.28099 2.28826 2.29391 Alpha virt. eigenvalues -- 2.29949 2.30994 2.31344 2.32830 2.33004 Alpha virt. eigenvalues -- 2.35156 2.35384 2.35709 2.37221 2.37895 Alpha virt. eigenvalues -- 2.39110 2.39847 2.40135 2.40992 2.41351 Alpha virt. eigenvalues -- 2.42166 2.44077 2.45250 2.45915 2.46831 Alpha virt. eigenvalues -- 2.47849 2.48930 2.49147 2.50152 2.50294 Alpha virt. eigenvalues -- 2.50764 2.52495 2.53852 2.54126 2.55672 Alpha virt. eigenvalues -- 2.56662 2.57220 2.58005 2.58479 2.58676 Alpha virt. eigenvalues -- 2.58745 2.59399 2.60115 2.61088 2.61393 Alpha virt. eigenvalues -- 2.61973 2.64242 2.64690 2.65922 2.65992 Alpha virt. eigenvalues -- 2.67049 2.68714 2.69334 2.69721 2.70148 Alpha virt. eigenvalues -- 2.71989 2.73173 2.75115 2.75730 2.76286 Alpha virt. eigenvalues -- 2.77526 2.78635 2.79619 2.80449 2.82425 Alpha virt. eigenvalues -- 2.83294 2.83745 2.84341 2.86938 2.88963 Alpha virt. eigenvalues -- 2.90033 2.91647 2.91730 2.94128 2.94799 Alpha virt. eigenvalues -- 2.97737 2.98197 3.02233 3.04975 3.05295 Alpha virt. eigenvalues -- 3.05731 3.06945 3.08916 3.11094 3.13007 Alpha virt. eigenvalues -- 3.14296 3.18552 3.19497 3.19862 3.20194 Alpha virt. eigenvalues -- 3.24456 3.25957 3.27081 3.31108 3.32310 Alpha virt. eigenvalues -- 3.35978 3.36684 3.39494 3.40747 3.46468 Alpha virt. eigenvalues -- 3.47299 3.47960 3.48504 3.50845 3.52544 Alpha virt. eigenvalues -- 3.54655 3.56579 3.57876 3.78646 3.82165 Alpha virt. eigenvalues -- 3.84364 3.97492 4.04167 4.06741 4.09320 Alpha virt. eigenvalues -- 4.10174 4.11054 4.14858 4.16393 4.16543 Alpha virt. eigenvalues -- 4.19065 4.19693 4.24644 4.29062 4.32952 Alpha virt. eigenvalues -- 4.37516 4.38461 4.42810 4.43495 4.44936 Alpha virt. eigenvalues -- 4.45300 4.49692 4.53403 4.61639 4.64840 Alpha virt. eigenvalues -- 4.65380 4.77033 4.87992 4.91762 5.32097 Alpha virt. eigenvalues -- 5.73604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.348159 -0.000076 -0.000000 0.000024 0.000050 -0.082809 2 F -0.000076 9.106759 -0.000001 0.000014 -0.000987 -0.000000 3 F -0.000000 -0.000001 9.083847 0.000000 -0.000000 -0.000000 4 O 0.000024 0.000014 0.000000 8.224269 -0.005586 0.003491 5 N 0.000050 -0.000987 -0.000000 -0.005586 6.765802 0.000008 6 N -0.082809 -0.000000 -0.000000 0.003491 0.000008 6.893072 7 N -0.000002 -0.000005 -0.000000 -0.017509 0.258476 0.000003 8 N 0.000000 0.000012 -0.000000 -0.000016 -0.075995 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002998 0.000201 0.000000 0.224592 -0.040570 -0.004095 11 C -0.064690 -0.006045 -0.000000 -0.063408 0.003875 -0.064451 12 C 0.003149 -0.002163 -0.000000 -0.044392 0.233205 -0.003249 13 C -0.000242 -0.058130 0.000015 -0.055053 -0.012941 0.000029 14 C 0.003561 0.000089 -0.000000 -0.002947 -0.000091 -0.006495 15 C 0.292165 -0.000008 0.000000 -0.003846 0.000395 0.441949 16 C -0.000059 0.268937 0.003337 0.003172 -0.000820 -0.000001 17 C 0.000004 0.003014 0.003227 -0.007184 0.000926 0.000002 18 C -0.089683 0.000000 -0.000000 0.000337 -0.000005 0.428754 19 C -0.000001 -0.037427 -0.037056 -0.000051 -0.000062 0.000000 20 C -0.000000 -0.000029 -0.040891 0.000959 0.000005 0.000000 21 C -0.000002 0.000318 0.000000 -0.000219 0.379686 -0.000000 22 C 0.317116 0.000000 0.000000 -0.000013 -0.000001 -0.108937 23 C -0.000000 0.002537 0.286967 -0.000016 0.000029 0.000000 24 C 0.003163 0.000000 -0.000000 0.000026 -0.000000 -0.068887 25 C 0.000000 -0.000001 0.000000 0.000230 -0.109179 -0.000000 26 C 0.000255 0.000000 0.000000 0.000000 0.000000 0.004701 27 C 0.000138 -0.000000 0.000000 -0.000127 0.000000 -0.007967 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000803 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 -0.000958 0.013111 0.000000 0.003113 0.000007 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-0.000008 0.000103 -0.000037 -0.000001 -0.000000 0.001636 35 H -0.026761 -0.000150 0.000060 0.000000 -0.000000 0.000000 36 H -0.026596 -0.000051 0.000010 -0.000001 -0.000003 0.000000 37 H 0.555789 0.000004 0.000008 0.000000 0.000000 0.000000 38 H 0.000004 0.348101 -0.000294 -0.000000 0.000001 -0.000020 39 H 0.000008 -0.000294 0.520986 0.000010 -0.004272 0.000000 40 H 0.000000 -0.000000 0.000010 0.509360 -0.000108 0.000016 41 H 0.000000 0.000001 -0.004272 -0.000108 0.522820 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000016 -0.000000 0.470910 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000100 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029279 0.000000 -0.000043 0.000118 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000553 -0.000000 -0.000000 5 N 0.000000 0.005031 0.000000 -0.000000 0.000000 0.000000 6 N 0.003909 -0.000000 0.000009 0.016407 0.000001 -0.000003 7 N 0.000000 -0.047596 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040191 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000543 0.000527 10 C 0.000001 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000067 0.000000 0.000000 12 C 0.000000 -0.000137 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000002 -0.000000 -0.000000 15 C 0.002444 -0.000000 -0.000000 -0.000412 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000018 -0.000000 0.000000 0.000000 0.000000 18 C -0.005694 0.000000 -0.010227 -0.010897 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006005 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363621 -0.000000 0.004612 0.000656 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005547 0.000000 -0.034504 -0.039844 0.002626 0.002830 25 C 0.000000 0.404343 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002425 -0.000000 0.373748 0.004533 -0.028065 0.000459 27 C -0.000180 0.000000 0.004591 0.375578 0.000515 -0.028227 28 C 0.000069 -0.000000 -0.032516 0.000415 0.379518 0.003875 29 C 0.000002 -0.000000 0.000480 -0.034054 0.003806 0.380351 30 C 0.000000 0.000000 0.003407 0.003568 -0.039037 -0.040074 31 C 0.000000 0.000000 -0.000199 -0.000180 -0.005293 -0.005470 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000027 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 0.000168 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 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.467392 -0.000000 0.002147 -0.000009 -0.000001 0.000000 44 H -0.000000 0.499448 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002147 -0.000000 0.537602 -0.000129 -0.004203 0.000015 46 H -0.000009 -0.000000 -0.000129 0.519147 0.000014 -0.004153 47 H -0.000001 0.000000 -0.004203 0.000014 0.519402 -0.000130 48 H 0.000000 0.000000 0.000015 -0.004153 -0.000130 0.519914 Mulliken charges: 1 1 S 0.302440 2 F -0.302417 3 F -0.296862 4 O -0.577089 5 N -0.282036 6 N -0.459278 7 N -0.325909 8 N -0.507781 9 N -0.531229 10 C 0.217891 11 C -0.150845 12 C -0.119629 13 C -0.012096 14 C -0.381876 15 C 0.036421 16 C 0.339678 17 C -0.149285 18 C 0.254978 19 C -0.240440 20 C -0.190231 21 C 0.272740 22 C -0.391900 23 C 0.362503 24 C 0.054400 25 C 0.209383 26 C -0.156092 27 C -0.145789 28 C -0.117300 29 C -0.111538 30 C 0.040855 31 C 0.277612 32 H 0.161908 33 H 0.197903 34 H 0.181729 35 H 0.165110 36 H 0.143893 37 H 0.144587 38 H 0.349314 39 H 0.162377 40 H 0.177824 41 H 0.164878 42 H 0.194799 43 H 0.198741 44 H 0.173191 45 H 0.155209 46 H 0.168558 47 H 0.170462 48 H 0.170239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.302440 2 F -0.302417 3 F -0.296862 4 O -0.227776 5 N -0.282036 6 N -0.459278 7 N -0.325909 8 N -0.507781 9 N -0.531229 10 C 0.217891 11 C 0.011062 12 C 0.260003 13 C -0.012096 14 C 0.071715 15 C 0.036421 16 C 0.339678 17 C 0.013092 18 C 0.254978 19 C -0.062616 20 C -0.025353 21 C 0.467539 22 C -0.193159 23 C 0.362503 24 C 0.054400 25 C 0.382574 26 C -0.000883 27 C 0.022769 28 C 0.053162 29 C 0.058701 30 C 0.040855 31 C 0.277612 Electronic spatial extent (au): = 17206.6129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0711 Y= -3.0818 Z= 5.1554 Tot= 7.8608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.3926 YY= -189.1149 ZZ= -165.7206 XY= -4.1732 XZ= 25.8863 YZ= -5.7528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9832 YY= 12.2944 ZZ= 35.6888 XY= -4.1732 XZ= 25.8863 YZ= -5.7528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -584.3412 YYY= 16.5533 ZZZ= -38.5496 XYY= 7.7845 XXY= -142.9763 XXZ= 227.1064 XZZ= -32.4614 YZZ= 15.7084 YYZ= -34.3857 XYZ= 22.8426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25168.0550 YYYY= -2723.2302 ZZZZ= -1972.8821 XXXY= -546.6736 XXXZ= 1690.3702 YYYX= 403.3313 YYYZ= 85.8136 ZZZX= 72.4795 ZZZY= 164.6990 XXYY= -3815.7086 XXZZ= -3396.7127 YYZZ= -783.4318 XXYZ= 93.4876 YYXZ= 58.5243 ZZXY= -20.9817 N-N= 3.112002766428D+03 E-N=-1.042415022959D+04 KE= 1.781283718970D+03 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 6 05:25:24 2023. Job cpu time: 1 days 17 hours 42 minutes 31.3 seconds. Elapsed time: 0 days 10 hours 26 minutes 24.9 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1